Entering Gaussian System, Link 0=g03 Input=pyridine5Agm1.gjf Output=pyridine5Agm1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-18854.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 18855. 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 1-Jun-2008 ****************************************** %chk=pyridine5Agm1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(MaxCycles=900) Freq=Raman SCF=QC nosymm Geom=AllC heck Guess=Read ---------------------------------------------------------------------- 1/6=900,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,8=3,38=6/8; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=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; 1/6=900,14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jun 1 20:01:47 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine5Ag -1 -------------- Z-Matrix taken from the checkpoint file: pyridine5Agm1.chk 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 Ag,6,B14,1,A13,2,D12,0 Ag,6,B15,1,A14,2,D13,0 Variables: B1=1.40906968 B2=1.4081974 B3=1.40788073 B4=1.4088035 B5=1.35785538 B6=1.08712385 B7=1.08715609 B8=1.08606633 B9=1.08650929 B10=1.08741485 B11=14.83767032 B12=15.27513953 B13=15.3466361 B14=17.7189628 B15=20.35174095 A1=118.67330224 A2=118.73264826 A3=118.59949316 A4=123.07265774 A5=120.60781727 A6=115.96372202 A7=120.07213221 A8=121.22054557 A9=120.92859827 A10=1.114001 A11=11.12857662 A12=21.51548928 A13=16.70106009 A14=15.4395105 D1=-0.26764168 D2=-0.03088521 D3=0.39384459 D4=179.8260376 D5=179.87528313 D6=180.15783889 D7=180.02424444 D8=180.19292012 D9=185.92831635 D10=167.66772218 D11=167.45195112 D12=171.6150418 D13=175.12328333 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 15 16 IAtWgt= 1 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sun Jun 1 20:01:55 2008, MaxMem= 62914560 cpu: 7.8 (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) 1.4091 estimate D2E/DX2 ! ! R2 R(1,6) 1.3579 estimate D2E/DX2 ! ! R3 R(1,8) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.4082 estimate D2E/DX2 ! ! R5 R(2,9) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,7) 1.0871 estimate D2E/DX2 ! ! R8 R(4,5) 1.4088 estimate D2E/DX2 ! ! R9 R(4,10) 1.0865 estimate D2E/DX2 ! ! R10 R(5,6) 1.358 estimate D2E/DX2 ! ! R11 R(5,11) 1.0874 estimate D2E/DX2 ! ! R12 R(9,12) 11.7089 estimate D2E/DX2 ! ! R13 R(9,13) 12.4545 estimate D2E/DX2 ! ! R14 R(12,13) 2.6802 estimate D2E/DX2 ! ! R15 R(13,14) 2.7728 estimate D2E/DX2 ! ! R16 R(13,15) 2.9329 estimate D2E/DX2 ! ! R17 R(14,15) 2.7745 estimate D2E/DX2 ! ! R18 R(15,16) 2.6851 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.0727 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.9636 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.9637 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.6733 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0721 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.2541 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7326 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6078 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.6595 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.5995 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.2205 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.1799 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.1683 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.9286 estimate D2E/DX2 ! ! A15 A(6,5,11) 115.9031 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.7524 estimate D2E/DX2 ! ! A17 A(2,9,13) 163.9909 estimate D2E/DX2 ! ! A18 A(9,13,14) 94.0994 estimate D2E/DX2 ! ! A19 A(9,13,15) 151.3968 estimate D2E/DX2 ! ! A20 A(12,13,14) 161.8168 estimate D2E/DX2 ! ! A21 A(12,13,15) 139.4482 estimate D2E/DX2 ! ! A22 A(13,15,16) 139.5738 estimate D2E/DX2 ! ! A23 A(14,15,16) 162.3484 estimate D2E/DX2 ! ! A24 L(2,9,12,1,-1) 176.0791 estimate D2E/DX2 ! ! A25 L(2,9,12,1,-2) 180.4859 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3938 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8422 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6753 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0887 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1906 estimate D2E/DX2 ! ! D6 D(8,1,6,5) 179.8753 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.2676 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.826 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 179.9713 estimate D2E/DX2 ! ! D10 D(9,2,3,7) 0.0649 estimate D2E/DX2 ! ! D11 D(1,2,9,13) 9.9568 estimate D2E/DX2 ! ! D12 D(3,2,9,13) -170.2854 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0309 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9758 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.8754 estimate D2E/DX2 ! ! D16 D(7,3,4,10) -0.0695 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.2446 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.8071 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.81 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.1384 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.1353 estimate D2E/DX2 ! ! D22 D(11,5,6,1) 179.914 estimate D2E/DX2 ! ! D23 D(2,9,13,14) 2.5708 estimate D2E/DX2 ! ! D24 D(2,9,13,15) -10.3038 estimate D2E/DX2 ! ! D25 D(9,13,15,16) -166.054 estimate D2E/DX2 ! ! D26 D(12,13,15,16) -7.5358 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:01:56 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 1.409070 3 6 0 1.235510 0.000000 2.084744 4 6 0 2.421655 -0.005767 1.326354 5 6 0 2.323507 -0.011973 -0.079013 6 7 0 1.137828 -0.007821 -0.740985 7 1 0 1.272210 0.002841 3.171244 8 1 0 -0.932215 0.005284 -0.559334 9 1 0 -0.939869 0.003871 1.953287 10 1 0 3.396655 -0.006380 1.805807 11 1 0 3.215085 -0.019688 -0.701509 12 47 0 -11.449557 0.108499 7.113994 13 47 0 -12.997483 -0.540365 5.024366 14 47 0 -13.832348 -1.127766 2.446304 15 47 0 -15.837699 -0.633688 4.298998 16 47 0 -18.249703 -0.335163 5.440427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409070 0.000000 3 C 2.423353 1.408197 0.000000 4 C 2.761097 2.423074 1.407881 0.000000 5 C 2.324881 2.759207 2.421926 1.408804 0.000000 6 N 1.357855 2.432580 2.827427 2.433537 1.357962 7 H 3.416916 2.173427 1.087124 2.173688 3.416082 8 H 1.087156 2.177996 3.419095 3.847647 3.291009 9 H 2.167648 1.086066 2.179350 3.419500 3.844492 10 H 3.846849 3.419753 2.179081 1.086509 2.168923 11 H 3.290786 3.845998 3.417939 2.177603 1.087415 12 Ag 13.480097 12.792587 13.646100 15.030647 15.538699 13 Ag 13.945279 13.501738 14.543434 15.865400 16.157241 14 Ag 14.092200 13.916952 15.114328 16.331129 16.390054 15 Ag 16.423022 16.111671 17.227854 18.510400 18.691788 16 Ag 19.046319 18.692668 19.774895 21.079354 21.303185 6 7 8 9 10 6 N 0.000000 7 H 3.914550 0.000000 8 H 2.078039 4.333211 0.000000 9 H 3.402360 2.525216 2.512633 0.000000 10 H 3.404182 2.525424 4.932865 4.339043 0.000000 11 H 2.077666 4.332838 4.149811 4.930734 2.513918 12 Ag 14.837670 13.319151 13.019412 11.708859 15.767056 13 Ag 15.275140 14.399767 13.305868 12.454469 16.715623 14 Ag 15.346636 15.164151 13.294024 12.951436 17.277335 15 Ag 17.718963 17.158846 15.690288 15.094840 19.405409 16 Ag 20.351741 19.656260 18.330533 17.660846 21.951843 11 12 13 14 15 11 H 0.000000 12 Ag 16.617769 0.000000 13 Ag 17.201864 2.680233 0.000000 14 Ag 17.370997 5.384550 2.772804 0.000000 15 Ag 19.707629 5.266008 2.932864 2.774531 0.000000 16 Ag 22.328458 7.017098 5.272668 5.395000 2.685096 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2945972 0.0241728 0.0223892 Leave Link 202 at Sun Jun 1 20:01:57 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 851.5738521794 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 20:01:57 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= 3240 NPrTT= 20363 LenC2= 2141 LenP2D= 9566. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1042 NPtTot= 186306 NUsed= 191028 NTot= 191044 NSgBfM= 132 132 132 132. Leave Link 302 at Sun Jun 1 20:02:04 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:02:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine5Agm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 20:02:09 2008, MaxMem= 62914560 cpu: 4.3 (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= 191028 LGW= 191027. 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= -977.297420927754 Grad=1.865D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772974209278D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772976757881D+02 DE=-2.55D-04 ILin= 3 X=4.243D-01 Y=-9.772977581340D+02 DE=-3.37D-04 ILin= 4 X=6.000D-01 Y=-9.772978513673D+02 DE=-4.30D-04 ILin= 5 X=8.485D-01 Y=-9.772979367748D+02 DE=-5.16D-04 ILin= 6 X=1.200D+00 Y=-9.772979646689D+02 DE=-5.44D-04 ILin= 7 X=1.697D+00 Y=-9.772978183349D+02 DE=-3.97D-04 An expanding polynomial of degree 7 produced 1.1144 Iteration 2 EE= -977.297967900287 Delta-E= -0.000546972532 Grad=1.683D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.08D-05 Max=4.79D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.88D-06 Max=2.76D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-06 Max=1.76D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-06 Max=9.68D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-06 Max=5.78D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-06 Max=3.19D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.06D-07 Max=1.66D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.38D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-07 Max=2.93D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.26D-08 Max=1.74D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.44D-08 Max=1.10D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-08 Max=4.62D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.88D-09 Max=2.33D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.40D-09 Max=1.25D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.16D-09 Max=4.31D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 33.22 degrees. ILin= 1 X=0.000D+00 Y=-9.772979679003D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772979711080D+02 DE=-3.21D-06 ILin= 3 X=1.414D+00 Y=-9.772979705576D+02 DE=-2.66D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772979679003D+02 DE=-4.30D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.772979603844D+02 DE= 7.52D-06 An expanding polynomial of degree 5 produced 1.0000 Iteration 3 EE= -977.297971107958 Delta-E= -0.000003207671 Grad=1.171D-05 QCNR: CnvC1=1.17D-10 CnvC2=1.17D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.98D-08 Max=1.90D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.10D-09 Max=2.52D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-09 Max=1.34D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.88D-09 Max=5.15D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.48D-09 Max=5.65D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.87D-10 Max=1.75D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.27D-10 Max=6.52D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.51D-10 Max=2.95D-09 LinEq1: Iter= 8 NonCon= 1 RMS=8.08D-11 Max=1.96D-09 LinEq1: Iter= 9 NonCon= 1 RMS=4.96D-11 Max=1.33D-09 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-11 Max=2.95D-10 Linear equations converged to 1.171D-10 1.171D-09 after 10 iterations. Angle between quadratic step and gradient= 45.51 degrees. ILin= 1 X=0.000D+00 Y=-9.772979711080D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772979711080D+02 DE=-1.89D-11 Iteration 4 EE= -977.297971107976 Delta-E= -0.000000000019 Grad=1.052D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.297971108 a.u. after 4 cycles Convg = 0.1052D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 20:13:43 2008, MaxMem= 62914560 cpu: 690.7 (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 -- -14.30566 -10.20401 -10.20268 -10.19159 -10.18359 Alpha occ. eigenvalues -- -10.18190 -3.47293 -3.47014 -3.46992 -3.44909 Alpha occ. eigenvalues -- -3.44881 -2.11423 -2.11157 -2.11030 -2.10927 Alpha occ. eigenvalues -- -2.10916 -2.10815 -2.10762 -2.10704 -2.10681 Alpha occ. eigenvalues -- -2.08987 -2.08958 -2.08587 -2.08586 -2.08562 Alpha occ. eigenvalues -- -2.08560 -0.91950 -0.78013 -0.73872 -0.60519 Alpha occ. eigenvalues -- -0.60326 -0.50308 -0.45410 -0.44791 -0.40854 Alpha occ. eigenvalues -- -0.37923 -0.36831 -0.34151 -0.26123 -0.24171 Alpha occ. eigenvalues -- -0.24053 -0.22906 -0.22053 -0.21904 -0.21821 Alpha occ. eigenvalues -- -0.20753 -0.20546 -0.20485 -0.20077 -0.19546 Alpha occ. eigenvalues -- -0.19399 -0.19090 -0.19044 -0.18927 -0.18782 Alpha occ. eigenvalues -- -0.18715 -0.17308 -0.17301 -0.17275 -0.17271 Alpha occ. eigenvalues -- -0.17191 -0.16937 -0.16704 -0.16538 -0.16355 Alpha occ. eigenvalues -- -0.15897 -0.11322 -0.06286 -0.04905 Alpha virt. eigenvalues -- -0.00416 0.00684 0.03110 0.04623 0.07080 Alpha virt. eigenvalues -- 0.08706 0.08757 0.09008 0.09585 0.10422 Alpha virt. eigenvalues -- 0.11161 0.12242 0.13184 0.13633 0.14453 Alpha virt. eigenvalues -- 0.14886 0.14968 0.15223 0.15256 0.16676 Alpha virt. eigenvalues -- 0.16980 0.17673 0.18140 0.18871 0.19415 Alpha virt. eigenvalues -- 0.20641 0.20928 0.21183 0.21262 0.21491 Alpha virt. eigenvalues -- 0.21754 0.23267 0.23638 0.24271 0.25887 Alpha virt. eigenvalues -- 0.26656 0.27069 0.29387 0.29764 0.30031 Alpha virt. eigenvalues -- 0.30128 0.32234 0.33616 0.34452 0.37845 Alpha virt. eigenvalues -- 0.38493 0.38681 0.39364 0.41138 0.43859 Alpha virt. eigenvalues -- 0.43973 0.44778 0.47099 0.47124 0.48493 Alpha virt. eigenvalues -- 0.51843 0.53639 0.55190 0.59873 0.62079 Alpha virt. eigenvalues -- 0.64611 0.64943 0.65413 0.65613 0.67294 Alpha virt. eigenvalues -- 0.68918 0.69560 0.69828 0.70289 0.70915 Alpha virt. eigenvalues -- 0.72910 0.73351 0.73776 0.74100 0.74546 Alpha virt. eigenvalues -- 0.76651 0.78634 0.79737 0.80573 0.83099 Alpha virt. eigenvalues -- 0.84333 0.87125 0.89300 0.90916 0.93107 Alpha virt. eigenvalues -- 0.93251 0.95066 0.97945 0.99943 1.03119 Alpha virt. eigenvalues -- 1.08346 1.09641 1.10610 1.12604 1.16924 Alpha virt. eigenvalues -- 1.17601 1.22308 1.24242 1.40068 1.47450 Alpha virt. eigenvalues -- 1.68222 1.69721 1.81988 1.87721 2.13091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405286 0.402376 -0.097185 -0.040025 -0.228810 0.521950 2 C 0.402376 5.160611 0.533255 -0.052556 -0.040029 -0.044133 3 C -0.097185 0.533255 5.030079 0.532738 -0.098617 -0.036500 4 C -0.040025 -0.052556 0.532738 5.173348 0.400206 -0.044586 5 C -0.228810 -0.040029 -0.098617 0.400206 5.410959 0.523378 6 N 0.521950 -0.044133 -0.036500 -0.044586 0.523378 6.166470 7 H 0.003776 -0.024295 0.324649 -0.025696 0.003720 -0.000300 8 H 0.335983 -0.059982 0.004784 -0.002059 0.008567 -0.033083 9 H -0.011694 0.300263 -0.014858 0.004861 0.001727 0.003440 10 H 0.001709 0.004901 -0.014105 0.297222 -0.011772 0.003473 11 H 0.008879 -0.002144 0.004767 -0.061475 0.334443 -0.033229 12 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003776 0.335983 -0.011694 0.001709 0.008879 0.000000 2 C -0.024295 -0.059982 0.300263 0.004901 -0.002144 0.000000 3 C 0.324649 0.004784 -0.014858 -0.014105 0.004767 0.000000 4 C -0.025696 -0.002059 0.004861 0.297222 -0.061475 0.000000 5 C 0.003720 0.008567 0.001727 -0.011772 0.334443 0.000000 6 N -0.000300 -0.033083 0.003440 0.003473 -0.033229 0.000000 7 H 0.487565 -0.000081 -0.001742 -0.001712 -0.000083 0.000000 8 H -0.000081 0.503067 0.003418 0.000006 0.000039 0.000000 9 H -0.001742 0.003418 0.481641 -0.000076 0.000006 0.000000 10 H -0.001712 0.000006 -0.000076 0.493048 0.003674 0.000000 11 H -0.000083 0.000039 0.000006 0.003674 0.513157 0.000000 12 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 18.889365 13 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.246759 14 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.020694 15 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.027712 16 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.001025 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Ag 0.246759 0.020694 0.027712 0.001025 13 Ag 18.750179 0.130909 0.078229 0.027398 14 Ag 0.130909 18.859173 0.131739 0.020536 15 Ag 0.078229 0.131739 18.747671 0.248211 16 Ag 0.027398 0.020536 0.248211 18.887192 Mulliken atomic charges: 1 1 C -0.302246 2 C -0.178268 3 C -0.169007 4 C -0.181978 5 C -0.303772 6 N -0.026880 7 H 0.234199 8 H 0.239340 9 H 0.233014 10 H 0.223632 11 H 0.231967 12 Ag -0.185554 13 Ag -0.233474 14 Ag -0.163050 15 Ag -0.233561 16 Ag -0.184361 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062906 2 C 0.054746 3 C 0.065192 4 C 0.041654 5 C -0.071805 6 N -0.026880 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.185554 13 Ag -0.233474 14 Ag -0.163050 15 Ag -0.233561 16 Ag -0.184361 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 83776.9227 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 69.9468 Y= 1.8585 Z= -22.7928 Tot= 73.5902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1198.6584 YY= -149.1851 ZZ= -288.7583 XY= -28.7681 XZ= 367.5335 YZ= 7.0466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -653.1245 YY= 396.3488 ZZ= 256.7757 XY= -28.7681 XZ= 367.5335 YZ= 7.0466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21287.1971 YYY= 164.6856 ZZZ= -2543.1228 XYY= 1562.2562 XXY= 508.5165 XXZ= -5992.1562 XZZ= 3584.2455 YZZ= 83.9118 YYZ= -569.2250 XYZ= -112.9543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=*********** YYYY= -492.5455 ZZZZ=-23325.5585 XXXY= -9731.2709 XXXZ=107343.4487 YYYX= -2443.0566 YYYZ= 595.8386 ZZZX= 34924.6921 ZZZY= 727.7600 XXYY=-24153.7127 XXZZ=-56387.4681 YYZZ= -3090.9415 XXYZ= 2044.8536 YYXZ= 7719.2279 ZZXY= -1291.9547 N-N= 8.515738521794D+02 E-N=-3.860600987342D+03 KE= 5.166007342268D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 20:13:45 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= 3240 NPrTT= 20363 LenC2= 2141 LenP2D= 9566. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 20:13:55 2008, MaxMem= 62914560 cpu: 9.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 20:13:56 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 Sun Jun 1 20:14:50 2008, MaxMem= 62914560 cpu: 53.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.75192031D+01 7.31179173D-01-8.96736146D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015860 -0.000284864 0.000316153 2 6 -0.000255360 0.000475666 0.000009021 3 6 -0.000387671 -0.000234930 -0.000031428 4 6 0.000186431 -0.000084096 -0.000294434 5 6 0.000136440 0.000116660 0.000143296 6 7 0.000413941 0.000082791 -0.000195402 7 1 -0.000095246 0.000016452 -0.000051863 8 1 -0.000087768 -0.000077955 0.000140586 9 1 -0.000059839 -0.000019394 0.000044826 10 1 -0.000020179 -0.000025199 -0.000094931 11 1 0.000130668 0.000033070 0.000002857 12 47 0.000274995 -0.000079612 0.000515567 13 47 0.000116625 0.000336726 -0.000431348 14 47 -0.000043816 -0.000163178 0.000011582 15 47 -0.000279308 -0.000149747 -0.000087778 16 47 -0.000014054 0.000057610 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515567 RMS 0.000201968 Leave Link 716 at Sun Jun 1 20:14:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000769321 RMS 0.000239907 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00017 0.00238 0.00279 0.00298 0.00729 Eigenvalues --- 0.01615 0.01672 0.01978 0.01978 0.01982 Eigenvalues --- 0.02001 0.02048 0.02069 0.02188 0.05406 Eigenvalues --- 0.06028 0.07534 0.08691 0.08787 0.08912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20479 0.22000 0.22000 0.23195 0.25000 Eigenvalues --- 0.25000 0.35113 0.35143 0.35147 0.35219 Eigenvalues --- 0.35271 0.40516 0.42274 0.44171 0.44286 Eigenvalues --- 0.51506 0.526471000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02957096D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04655456 RMS(Int)= 0.00243965 Iteration 2 RMS(Cart)= 0.00285113 RMS(Int)= 0.00114494 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00114493 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00114493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 -0.00015 0.00000 -0.00032 -0.00032 2.66244 R2 2.56597 0.00060 0.00000 0.00114 0.00114 2.56712 R3 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R4 2.66111 -0.00024 0.00000 -0.00056 -0.00056 2.66055 R5 2.05237 0.00004 0.00000 0.00010 0.00010 2.05247 R6 2.66051 0.00036 0.00000 0.00077 0.00077 2.66128 R7 2.05437 -0.00006 0.00000 -0.00016 -0.00016 2.05421 R8 2.66225 -0.00027 0.00000 -0.00062 -0.00061 2.66164 R9 2.05321 -0.00006 0.00000 -0.00017 -0.00017 2.05303 R10 2.56618 0.00003 0.00000 0.00007 0.00007 2.56625 R11 2.05492 0.00011 0.00000 0.00030 0.00030 2.05522 R12 22.12654 0.00002 0.00000 -0.08859 -0.08755 22.03898 R13 23.53554 -0.00007 0.00000 -0.08605 -0.08705 23.44848 R14 5.06491 0.00053 0.00000 0.00586 0.00604 5.07094 R15 5.23984 0.00002 0.00000 -0.00319 -0.00302 5.23682 R16 5.54231 0.00029 0.00000 0.00003 0.00069 5.54300 R17 5.24310 0.00002 0.00000 0.00805 0.00718 5.25028 R18 5.07410 0.00002 0.00000 0.00024 0.00024 5.07434 A1 2.14802 0.00010 0.00000 0.00055 0.00054 2.14856 A2 2.11121 -0.00022 0.00000 -0.00133 -0.00133 2.10988 A3 2.02395 0.00012 0.00000 0.00079 0.00079 2.02474 A4 2.07124 -0.00023 0.00000 -0.00106 -0.00107 2.07017 A5 2.09565 0.00054 0.00000 0.00317 0.00316 2.09882 A6 2.11628 -0.00030 0.00000 -0.00208 -0.00209 2.11420 A7 2.07228 0.00021 0.00000 0.00083 0.00082 2.07310 A8 2.10500 -0.00020 0.00000 -0.00101 -0.00101 2.10400 A9 2.10590 -0.00001 0.00000 0.00019 0.00019 2.10609 A10 2.06995 0.00008 0.00000 0.00028 0.00028 2.07023 A11 2.11570 0.00004 0.00000 0.00036 0.00036 2.11606 A12 2.09754 -0.00012 0.00000 -0.00064 -0.00064 2.09689 A13 2.14969 -0.00018 0.00000 -0.00080 -0.00080 2.14889 A14 2.11060 0.00001 0.00000 -0.00008 -0.00008 2.11052 A15 2.02289 0.00017 0.00000 0.00088 0.00088 2.02377 A16 2.05517 0.00002 0.00000 0.00026 0.00025 2.05542 A17 2.86218 0.00036 0.00000 0.00097 0.00092 2.86310 A18 1.64234 0.00006 0.00000 0.00209 0.00523 1.64757 A19 2.64237 -0.00015 0.00000 -0.00382 -0.00182 2.64055 A20 2.82424 0.00032 0.00000 0.01069 0.00286 2.82710 A21 2.43383 0.00024 0.00000 0.00900 0.00629 2.44012 A22 2.43602 -0.00005 0.00000 -0.00045 -0.00167 2.43435 A23 2.83351 0.00000 0.00000 -0.00023 -0.00148 2.83203 A24 3.07316 0.00046 0.00000 0.00253 0.00240 3.07556 A25 3.15007 -0.00033 0.00000 -0.00202 -0.00141 3.14866 D1 0.00687 -0.00019 0.00000 -0.00986 -0.00985 -0.00298 D2 -3.13884 -0.00008 0.00000 -0.00311 -0.00310 3.14125 D3 -3.13592 -0.00011 0.00000 -0.00607 -0.00607 3.14119 D4 0.00155 0.00000 0.00000 0.00068 0.00068 0.00223 D5 -0.00333 0.00009 0.00000 0.00487 0.00487 0.00154 D6 3.13942 0.00002 0.00000 0.00126 0.00126 3.14068 D7 -0.00467 0.00013 0.00000 0.00690 0.00690 0.00223 D8 3.13856 0.00008 0.00000 0.00444 0.00443 -3.14020 D9 3.14109 0.00001 0.00000 0.00005 0.00007 3.14116 D10 0.00113 -0.00003 0.00000 -0.00241 -0.00240 -0.00126 D11 0.17378 -0.00005 0.00000 -0.00434 -0.00430 0.16948 D12 -2.97204 0.00006 0.00000 0.00260 0.00262 -2.96942 D13 -0.00054 0.00001 0.00000 0.00028 0.00028 -0.00026 D14 -3.14117 -0.00003 0.00000 -0.00193 -0.00192 3.14009 D15 3.13942 0.00006 0.00000 0.00274 0.00275 -3.14102 D16 -0.00121 0.00001 0.00000 0.00054 0.00054 -0.00067 D17 0.00427 -0.00011 0.00000 -0.00550 -0.00550 -0.00123 D18 -3.13823 -0.00005 0.00000 -0.00258 -0.00258 -3.14081 D19 -3.13828 -0.00006 0.00000 -0.00332 -0.00332 3.14159 D20 0.00242 -0.00001 0.00000 -0.00040 -0.00040 0.00202 D21 -0.00236 0.00006 0.00000 0.00297 0.00297 0.00061 D22 3.14009 0.00000 0.00000 0.00018 0.00018 3.14028 D23 0.04487 0.00077 0.00000 0.07933 0.07867 0.12354 D24 -0.17983 -0.00060 0.00000 0.01736 0.01781 -0.16203 D25 -2.89819 -0.00043 0.00000 0.01900 0.01956 -2.87863 D26 -0.13152 0.00061 0.00000 0.05511 0.05472 -0.07680 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.270839 0.001800 NO RMS Displacement 0.046168 0.001200 NO Predicted change in Energy=-6.626299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:14:54 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 -0.011113 0.016802 -0.001107 2 6 0 -0.016036 0.004590 1.407733 3 6 0 1.217517 -0.013437 2.086122 4 6 0 2.406432 -0.015806 1.331306 5 6 0 2.313291 -0.000337 -0.074004 6 7 0 1.129409 0.015405 -0.739092 7 1 0 1.250473 -0.024521 3.172605 8 1 0 -0.942094 0.030460 -0.562363 9 1 0 -0.956115 0.006626 1.951705 10 1 0 3.379932 -0.028070 1.813438 11 1 0 3.207225 -0.002311 -0.693436 12 47 0 -11.413337 0.087657 7.114504 13 47 0 -12.970195 -0.508900 5.011863 14 47 0 -13.801757 -1.271088 2.480628 15 47 0 -15.809401 -0.602868 4.281172 16 47 0 -18.220655 -0.262318 5.412678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408901 0.000000 3 C 2.422183 1.407902 0.000000 4 C 2.760600 2.423759 1.408287 0.000000 5 C 2.325610 2.760676 2.422197 1.408478 0.000000 6 N 1.358461 2.433315 2.826735 2.432758 1.358001 7 H 3.415517 2.172479 1.087039 2.174097 3.416232 8 H 1.087161 2.177046 3.417648 3.847174 3.291956 9 H 2.169472 1.086121 2.177877 3.419375 3.846111 10 H 3.846267 3.420272 2.179589 1.086418 2.168163 11 H 3.292019 3.847645 3.418334 2.177391 1.087574 12 Ag 13.440523 12.746475 13.595342 14.981392 15.495249 13 Ag 13.904821 13.455990 14.494709 15.818669 16.115509 14 Ag 14.071231 13.886129 15.077000 16.297303 16.365688 15 Ag 16.380104 16.064123 17.177940 18.462474 18.648394 16 Ag 18.999327 18.641862 19.722334 21.028436 21.255947 6 7 8 9 10 6 N 0.000000 7 H 3.913774 0.000000 8 H 2.079083 4.331323 0.000000 9 H 3.404391 2.522023 2.514220 0.000000 10 H 3.403256 2.526251 4.932318 4.338390 0.000000 11 H 2.078393 4.333087 4.151518 4.932571 2.512948 12 Ag 14.798807 13.263606 12.984009 11.662528 15.714818 13 Ag 15.236378 14.347295 13.267935 12.408402 16.666966 14 Ag 15.328451 15.119603 13.278733 12.919862 17.239509 15 Ag 17.677913 17.105634 15.649210 15.047193 19.355893 16 Ag 20.306315 19.601003 18.284844 17.610083 21.899652 11 12 13 14 15 11 H 0.000000 12 Ag 16.575068 0.000000 13 Ag 17.161468 2.683427 0.000000 14 Ag 17.349062 5.387350 2.771206 0.000000 15 Ag 19.665693 5.275412 2.933229 2.778329 0.000000 16 Ag 22.282421 7.025544 5.271508 5.398259 2.685224 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2924051 0.0242749 0.0224937 Leave Link 202 at Sun Jun 1 20:14:57 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 851.6347179814 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 20:14:59 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 2142 LenP2D= 9566. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1042 NPtTot= 186306 NUsed= 191028 NTot= 191044 NSgBfM= 132 132 132 132. Leave Link 302 at Sun Jun 1 20:15:06 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:15:06 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. 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= 7719.34634667288 Leave Link 401 at Sun Jun 1 20:15:26 2008, MaxMem= 62914560 cpu: 19.4 (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= 191028 LGW= 191027. 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= -977.297170782460 Grad=2.169D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772971707825D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772975590237D+02 DE=-3.88D-04 ILin= 3 X=4.243D-01 Y=-9.772976844113D+02 DE=-5.14D-04 ILin= 4 X=6.000D-01 Y=-9.772978262968D+02 DE=-6.56D-04 ILin= 5 X=8.485D-01 Y=-9.772979560512D+02 DE=-7.85D-04 ILin= 6 X=1.200D+00 Y=-9.772979976773D+02 DE=-8.27D-04 ILin= 7 X=1.697D+00 Y=-9.772977725834D+02 DE=-6.02D-04 An expanding polynomial of degree 7 produced 1.1123 Iteration 2 EE= -977.298002858830 Delta-E= -0.000832076370 Grad=2.158D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.54D-05 Max=9.22D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.72D-05 Max=1.06D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-05 Max=7.18D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.54D-06 Max=2.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.89D-06 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-06 Max=8.41D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.69D-06 Max=3.10D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=2.08D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-07 Max=1.35D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.51D-07 Max=5.15D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-07 Max=2.41D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-08 Max=1.34D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.28D-08 Max=6.29D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.42D-08 Max=5.13D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.88D-09 Max=1.56D-07 LinEq1: Iter= 15 NonCon= 1 RMS=3.61D-09 Max=1.48D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.17D-09 Max=4.63D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 48.73 degrees. ILin= 1 X=0.000D+00 Y=-9.772980028588D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980078851D+02 DE=-5.03D-06 ILin= 3 X=1.414D+00 Y=-9.772980070237D+02 DE=-4.16D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.298007885052 Delta-E= -0.000005026222 Grad=1.010D-05 QCNR: CnvC1=1.01D-10 CnvC2=1.01D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.81D-08 Max=6.56D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-08 Max=2.58D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.08D-09 Max=2.53D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.97D-09 Max=1.43D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.85D-09 Max=8.26D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.77D-09 Max=6.06D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.25D-10 Max=1.35D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.78D-10 Max=7.05D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-10 Max=6.30D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-10 Max=2.35D-09 LinEq1: Iter= 10 NonCon= 1 RMS=4.84D-11 Max=1.09D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-11 Max=5.91D-10 Linear equations converged to 1.010D-10 1.010D-09 after 11 iterations. Angle between quadratic step and gradient= 62.50 degrees. ILin= 1 X=0.000D+00 Y=-9.772980078851D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980078851D+02 DE=-1.41D-11 Iteration 4 EE= -977.298007885066 Delta-E= -0.000000000014 Grad=1.277D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298007885 a.u. after 4 cycles Convg = 0.1277D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 20:27:23 2008, MaxMem= 62914560 cpu: 713.9 (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= 3240 NPrTT= 20363 LenC2= 2142 LenP2D= 9566. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 20:27:34 2008, MaxMem= 62914560 cpu: 9.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 20:27:34 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 Sun Jun 1 20:28:29 2008, MaxMem= 62914560 cpu: 53.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.74492988D+01 6.95375400D-01-8.95191302D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067812 0.000332242 -0.000006884 2 6 0.000050063 -0.000318409 0.000115135 3 6 0.000134296 0.000129966 0.000029175 4 6 -0.000000791 0.000108037 0.000086732 5 6 -0.000077655 -0.000176482 0.000059349 6 7 -0.000079675 -0.000066582 -0.000046506 7 1 0.000014010 -0.000003334 0.000017488 8 1 0.000014403 -0.000065766 -0.000030693 9 1 -0.000160073 0.000039875 -0.000256475 10 1 0.000001744 -0.000057161 0.000023009 11 1 -0.000019419 0.000076136 -0.000001504 12 47 0.000123925 0.000098811 0.000253653 13 47 0.000267695 -0.000022156 -0.000056753 14 47 -0.000249812 0.000139468 0.000015754 15 47 -0.000097568 -0.000359230 -0.000157665 16 47 0.000011044 0.000144584 -0.000043815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359230 RMS 0.000135636 Leave Link 716 at Sun Jun 1 20:28:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000600145 RMS 0.000153832 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 5.55D-01 RLast= 1.60D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00016 0.00232 0.00281 0.00300 0.01258 Eigenvalues --- 0.01396 0.01789 0.01965 0.01982 0.01983 Eigenvalues --- 0.02012 0.02050 0.02125 0.02190 0.05634 Eigenvalues --- 0.07454 0.07946 0.08511 0.08639 0.08791 Eigenvalues --- 0.15565 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.20631 0.21919 0.22022 0.23200 0.24701 Eigenvalues --- 0.25002 0.35109 0.35143 0.35147 0.35218 Eigenvalues --- 0.35273 0.40522 0.42273 0.44125 0.44298 Eigenvalues --- 0.51391 0.526061000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97654347D-05. Quartic linear search produced a step of -0.20902. Iteration 1 RMS(Cart)= 0.03872425 RMS(Int)= 0.00069789 Iteration 2 RMS(Cart)= 0.00076827 RMS(Int)= 0.00049211 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00049211 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00001 0.00007 -0.00020 -0.00014 2.66230 R2 2.56712 -0.00009 -0.00024 0.00062 0.00038 2.56750 R3 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R4 2.66055 0.00011 0.00012 -0.00017 -0.00005 2.66050 R5 2.05247 -0.00003 -0.00002 0.00000 -0.00002 2.05245 R6 2.66128 -0.00012 -0.00016 0.00031 0.00015 2.66143 R7 2.05421 0.00002 0.00003 -0.00007 -0.00004 2.05417 R8 2.66164 0.00003 0.00013 -0.00035 -0.00022 2.66142 R9 2.05303 0.00001 0.00004 -0.00009 -0.00005 2.05298 R10 2.56625 0.00003 -0.00002 0.00009 0.00008 2.56633 R11 2.05522 -0.00001 -0.00006 0.00017 0.00010 2.05532 R12 22.03898 0.00000 0.01830 -0.15089 -0.13280 21.90618 R13 23.44848 -0.00005 0.01820 -0.16830 -0.14990 23.29858 R14 5.07094 0.00028 -0.00126 0.00628 0.00498 5.07592 R15 5.23682 0.00015 0.00063 0.00460 0.00460 5.24142 R16 5.54300 0.00026 -0.00014 0.00432 0.00435 5.54735 R17 5.25028 -0.00026 -0.00150 -0.00307 -0.00414 5.24614 R18 5.07434 -0.00001 -0.00005 0.00008 0.00003 5.07437 A1 2.14856 -0.00002 -0.00011 0.00027 0.00016 2.14872 A2 2.10988 0.00004 0.00028 -0.00067 -0.00039 2.10949 A3 2.02474 -0.00002 -0.00017 0.00040 0.00023 2.02497 A4 2.07017 0.00004 0.00022 -0.00055 -0.00033 2.06984 A5 2.09882 0.00008 -0.00066 0.00251 0.00185 2.10067 A6 2.11420 -0.00012 0.00044 -0.00196 -0.00152 2.11268 A7 2.07310 -0.00002 -0.00017 0.00049 0.00032 2.07342 A8 2.10400 0.00002 0.00021 -0.00057 -0.00036 2.10363 A9 2.10609 -0.00001 -0.00004 0.00008 0.00004 2.10613 A10 2.07023 -0.00006 -0.00006 -0.00001 -0.00007 2.07016 A11 2.11606 0.00001 -0.00008 0.00024 0.00017 2.11623 A12 2.09689 0.00005 0.00013 -0.00023 -0.00010 2.09679 A13 2.14889 0.00009 0.00017 -0.00021 -0.00004 2.14885 A14 2.11052 -0.00003 0.00002 -0.00014 -0.00012 2.11040 A15 2.02377 -0.00006 -0.00018 0.00035 0.00017 2.02394 A16 2.05542 -0.00004 -0.00005 0.00001 -0.00004 2.05538 A17 2.86310 0.00033 -0.00019 0.00116 0.00097 2.86408 A18 1.64757 -0.00008 -0.00109 -0.00021 -0.00190 1.64567 A19 2.64055 0.00000 0.00038 0.00017 0.00009 2.64064 A20 2.82710 0.00016 -0.00060 0.00078 0.00172 2.82882 A21 2.44012 -0.00007 -0.00131 0.00091 0.00008 2.44020 A22 2.43435 0.00011 0.00035 0.00412 0.00194 2.43629 A23 2.83203 0.00010 0.00031 0.00434 0.00212 2.83415 A24 3.07556 0.00029 -0.00050 0.00298 0.00250 3.07806 A25 3.14866 0.00038 0.00029 0.00019 0.00043 3.14910 D1 -0.00298 0.00010 0.00206 -0.00232 -0.00026 -0.00324 D2 3.14125 0.00003 0.00065 -0.00138 -0.00073 3.14051 D3 3.14119 0.00000 0.00127 -0.00365 -0.00238 3.13881 D4 0.00223 -0.00007 -0.00014 -0.00270 -0.00285 -0.00062 D5 0.00154 -0.00005 -0.00102 0.00109 0.00007 0.00161 D6 3.14068 0.00004 -0.00026 0.00235 0.00209 -3.14042 D7 0.00223 -0.00007 -0.00144 0.00143 -0.00001 0.00221 D8 -3.14020 -0.00004 -0.00093 0.00108 0.00015 -3.14004 D9 3.14116 0.00000 -0.00001 0.00048 0.00046 -3.14156 D10 -0.00126 0.00003 0.00050 0.00014 0.00063 -0.00063 D11 0.16948 0.00009 0.00090 0.01324 0.01413 0.18361 D12 -2.96942 0.00001 -0.00055 0.01420 0.01365 -2.95577 D13 -0.00026 0.00000 -0.00006 0.00051 0.00046 0.00020 D14 3.14009 0.00004 0.00040 0.00043 0.00084 3.14093 D15 -3.14102 -0.00003 -0.00057 0.00086 0.00029 -3.14073 D16 -0.00067 0.00001 -0.00011 0.00078 0.00067 0.00000 D17 -0.00123 0.00005 0.00115 -0.00183 -0.00068 -0.00191 D18 -3.14081 -0.00003 0.00054 -0.00274 -0.00220 3.14018 D19 3.14159 0.00001 0.00069 -0.00175 -0.00106 3.14053 D20 0.00202 -0.00006 0.00008 -0.00266 -0.00257 -0.00056 D21 0.00061 -0.00002 -0.00062 0.00103 0.00041 0.00102 D22 3.14028 0.00005 -0.00004 0.00190 0.00186 -3.14105 D23 0.12354 -0.00060 -0.01644 0.01384 -0.00250 0.12105 D24 -0.16203 0.00052 -0.00372 0.02609 0.02228 -0.13975 D25 -2.87863 0.00047 -0.00409 0.05429 0.05009 -2.82854 D26 -0.07680 0.00001 -0.01144 0.09002 0.07866 0.00186 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.110103 0.001800 NO RMS Displacement 0.038824 0.001200 NO Predicted change in Energy=-3.236694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:28:34 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033781 0.027097 0.001637 2 6 0 -0.041602 0.006249 1.410291 3 6 0 1.190691 -0.020961 2.090602 4 6 0 2.381173 -0.023544 1.338113 5 6 0 2.290848 0.001485 -0.067126 6 7 0 1.108270 0.025901 -0.734352 7 1 0 1.221363 -0.039000 3.177040 8 1 0 -0.963816 0.045771 -0.561053 9 1 0 -0.981747 0.009169 1.954126 10 1 0 3.353688 -0.043507 1.821910 11 1 0 3.186118 0.001735 -0.684726 12 47 0 -11.363472 0.107245 7.110724 13 47 0 -12.915213 -0.513367 5.007899 14 47 0 -13.743493 -1.287055 2.476407 15 47 0 -15.755727 -0.650183 4.279808 16 47 0 -18.169724 -0.215151 5.372454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408830 0.000000 3 C 2.421862 1.407874 0.000000 4 C 2.760568 2.424033 1.408366 0.000000 5 C 2.325787 2.760997 2.422115 1.408361 0.000000 6 N 1.358661 2.433533 2.826544 2.432661 1.358042 7 H 3.415104 2.172218 1.087020 2.174178 3.416145 8 H 1.087168 2.176749 3.417254 3.847153 3.292228 9 H 2.170525 1.086112 2.176929 3.419031 3.846479 10 H 3.846209 3.420511 2.179739 1.086390 2.167973 11 H 3.292337 3.848024 3.418287 2.177258 1.087629 12 Ag 13.375629 12.676351 13.521282 14.908233 15.426379 13 Ag 13.830620 13.376945 14.412828 15.738064 16.038867 14 Ag 13.993131 13.804024 14.992721 16.214100 16.285884 15 Ag 16.307699 15.987456 17.098819 18.384596 18.574159 16 Ag 18.916046 18.557386 19.637564 20.944020 21.172411 6 7 8 9 10 6 N 0.000000 7 H 3.913564 0.000000 8 H 2.079415 4.330765 0.000000 9 H 3.405344 2.520224 2.515509 0.000000 10 H 3.403115 2.526501 4.932273 4.337770 0.000000 11 H 2.078581 4.333030 4.152010 4.933021 2.512638 12 Ag 14.734184 13.186103 12.923342 11.592253 15.639344 13 Ag 15.163190 14.262533 13.197035 12.329078 16.584584 14 Ag 15.251482 15.033145 13.203133 12.838035 17.154835 15 Ag 17.606626 17.023843 15.579439 14.970438 19.276386 16 Ag 20.223556 19.515766 18.202138 17.526033 21.814974 11 12 13 14 15 11 H 0.000000 12 Ag 16.506687 0.000000 13 Ag 17.085788 2.686063 0.000000 14 Ag 17.270364 5.393094 2.773642 0.000000 15 Ag 19.592475 5.280122 2.935533 2.776139 0.000000 16 Ag 22.199289 7.032111 5.275578 5.396997 2.685239 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2905650 0.0244809 0.0226700 Leave Link 202 at Sun Jun 1 20:28:36 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 852.0381508246 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 20:28:36 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= 3240 NPrTT= 20363 LenC2= 2151 LenP2D= 9580. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1041 NPtTot= 186306 NUsed= 191024 NTot= 191040 NSgBfM= 133 133 133 133. Leave Link 302 at Sun Jun 1 20:28:45 2008, MaxMem= 62914560 cpu: 6.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:28:46 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= 7719.22548092194 Leave Link 401 at Sun Jun 1 20:29:06 2008, MaxMem= 62914560 cpu: 19.4 (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= 191024 LGW= 191023. 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= -977.297823531098 Grad=1.111D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772978235311D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772979208971D+02 DE=-9.74D-05 ILin= 3 X=4.243D-01 Y=-9.772979522994D+02 DE=-1.29D-04 ILin= 4 X=6.000D-01 Y=-9.772979877803D+02 DE=-1.64D-04 ILin= 5 X=8.485D-01 Y=-9.772980200989D+02 DE=-1.97D-04 ILin= 6 X=1.200D+00 Y=-9.772980300823D+02 DE=-2.07D-04 ILin= 7 X=1.697D+00 Y=-9.772979727434D+02 DE=-1.49D-04 An expanding polynomial of degree 7 produced 1.1081 Iteration 2 EE= -977.298031513040 Delta-E= -0.000207981942 Grad=1.106D-03 QCNR: CnvC1=1.11D-08 CnvC2=1.11D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.72D-05 Max=3.28D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.69D-06 Max=2.31D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.50D-06 Max=2.08D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.94D-06 Max=7.41D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.82D-06 Max=6.92D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.37D-07 Max=1.46D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.95D-07 Max=8.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-07 Max=6.58D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=3.61D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.42D-08 Max=1.03D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.97D-08 Max=5.36D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.91D-09 Max=2.11D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.87D-09 Max=1.40D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.73D-09 Max=8.74D-08 Linear equations converged to 1.106D-08 1.106D-07 after 14 iterations. Angle between quadratic step and gradient= 42.93 degrees. ILin= 1 X=0.000D+00 Y=-9.772980315130D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980329209D+02 DE=-1.41D-06 ILin= 3 X=1.414D+00 Y=-9.772980326795D+02 DE=-1.17D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298032920896 Delta-E= -0.000001407856 Grad=9.825D-06 QCNR: CnvC1=9.82D-11 CnvC2=9.82D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.64D-08 Max=1.38D-07 LinEq1: Iter= 1 NonCon= 1 RMS=8.36D-09 Max=2.58D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.98D-09 Max=1.64D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-09 Max=4.28D-08 LinEq1: Iter= 4 NonCon= 1 RMS=7.46D-10 Max=1.94D-08 LinEq1: Iter= 5 NonCon= 1 RMS=4.41D-10 Max=1.42D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-10 Max=7.99D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-10 Max=3.49D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-10 Max=3.99D-09 LinEq1: Iter= 9 NonCon= 1 RMS=5.46D-11 Max=1.34D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-11 Max=6.22D-10 Linear equations converged to 9.825D-11 9.825D-10 after 10 iterations. Angle between quadratic step and gradient= 49.26 degrees. ILin= 1 X=0.000D+00 Y=-9.772980329209D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980329209D+02 DE=-1.23D-11 Iteration 4 EE= -977.298032920908 Delta-E= -0.000000000012 Grad=9.769D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298032921 a.u. after 4 cycles Convg = 0.9769D-07 36 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 20:40:08 2008, MaxMem= 62914560 cpu: 659.9 (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= 3240 NPrTT= 20363 LenC2= 2151 LenP2D= 9580. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 20:40:19 2008, MaxMem= 62914560 cpu: 9.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 20:40:19 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 Sun Jun 1 20:41:14 2008, MaxMem= 62914560 cpu: 53.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.73489633D+01 6.75370602D-01-8.92733976D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032221 0.000139818 -0.000105743 2 6 0.000251328 -0.000248156 0.000259911 3 6 0.000267803 0.000106175 0.000045838 4 6 -0.000075583 0.000070645 0.000187263 5 6 -0.000099896 -0.000042193 -0.000031532 6 7 -0.000210977 -0.000042859 0.000058039 7 1 0.000041528 -0.000004464 0.000034805 8 1 0.000050086 0.000036029 -0.000078899 9 1 -0.000255464 0.000014486 -0.000428403 10 1 0.000009149 -0.000020537 0.000053054 11 1 -0.000066558 -0.000010268 -0.000005421 12 47 -0.000020523 0.000023504 0.000051676 13 47 0.000305954 -0.000032896 0.000000096 14 47 -0.000105445 0.000024216 0.000119881 15 47 -0.000094204 0.000031647 -0.000203402 16 47 -0.000029421 -0.000045147 0.000042837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428403 RMS 0.000134449 Leave Link 716 at Sun Jun 1 20:41:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362308 RMS 0.000102969 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.74D-01 RLast= 2.23D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00011 0.00246 0.00293 0.00347 0.01300 Eigenvalues --- 0.01359 0.01773 0.01967 0.01982 0.01983 Eigenvalues --- 0.02039 0.02055 0.02118 0.02190 0.05444 Eigenvalues --- 0.07503 0.07609 0.08257 0.08660 0.08821 Eigenvalues --- 0.15745 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.20598 0.21967 0.22114 0.23210 0.24353 Eigenvalues --- 0.25007 0.35120 0.35143 0.35152 0.35223 Eigenvalues --- 0.35276 0.40523 0.42274 0.44167 0.44601 Eigenvalues --- 0.51608 0.528361000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60218733D-05. Quartic linear search produced a step of -0.04926. Iteration 1 RMS(Cart)= 0.04304001 RMS(Int)= 0.00006908 Iteration 2 RMS(Cart)= 0.00011533 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66230 0.00004 0.00001 0.00001 0.00002 2.66232 R2 2.56750 -0.00029 -0.00002 -0.00036 -0.00037 2.56712 R3 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R4 2.66050 0.00019 0.00000 0.00040 0.00040 2.66090 R5 2.05245 -0.00003 0.00000 -0.00010 -0.00010 2.05235 R6 2.66143 -0.00022 -0.00001 -0.00038 -0.00039 2.66104 R7 2.05417 0.00004 0.00000 0.00008 0.00008 2.05425 R8 2.66142 0.00014 0.00001 0.00019 0.00020 2.66162 R9 2.05298 0.00003 0.00000 0.00006 0.00006 2.05304 R10 2.56633 0.00001 0.00000 0.00004 0.00004 2.56637 R11 2.05532 -0.00005 -0.00001 -0.00009 -0.00009 2.05523 R12 21.90618 0.00003 0.00654 -0.17468 -0.16812 21.73806 R13 23.29858 -0.00008 0.00738 -0.19894 -0.19157 23.10702 R14 5.07592 0.00002 -0.00025 0.00256 0.00231 5.07824 R15 5.24142 -0.00002 -0.00023 0.00109 0.00090 5.24232 R16 5.54735 0.00022 -0.00021 0.00607 0.00586 5.55321 R17 5.24614 -0.00013 0.00020 -0.00294 -0.00277 5.24337 R18 5.07437 0.00004 0.00000 0.00039 0.00039 5.07476 A1 2.14872 -0.00006 -0.00001 -0.00022 -0.00023 2.14849 A2 2.10949 0.00013 0.00002 0.00053 0.00055 2.11004 A3 2.02497 -0.00007 -0.00001 -0.00031 -0.00032 2.02465 A4 2.06984 0.00013 0.00002 0.00040 0.00041 2.07025 A5 2.10067 -0.00016 -0.00009 0.00008 -0.00001 2.10066 A6 2.11268 0.00003 0.00007 -0.00048 -0.00040 2.11227 A7 2.07342 -0.00009 -0.00002 -0.00019 -0.00020 2.07322 A8 2.10363 0.00009 0.00002 0.00025 0.00026 2.10390 A9 2.10613 0.00001 0.00000 -0.00006 -0.00006 2.10607 A10 2.07016 -0.00008 0.00000 -0.00031 -0.00031 2.06985 A11 2.11623 -0.00001 -0.00001 -0.00004 -0.00005 2.11618 A12 2.09679 0.00008 0.00000 0.00035 0.00036 2.09715 A13 2.14885 0.00013 0.00000 0.00052 0.00053 2.14937 A14 2.11040 -0.00002 0.00001 -0.00007 -0.00006 2.11034 A15 2.02394 -0.00011 -0.00001 -0.00045 -0.00046 2.02348 A16 2.05538 -0.00002 0.00000 -0.00019 -0.00019 2.05518 A17 2.86408 0.00036 -0.00005 0.00122 0.00116 2.86523 A18 1.64567 0.00008 0.00009 -0.00060 -0.00047 1.64520 A19 2.64064 0.00001 0.00000 -0.00119 -0.00116 2.63947 A20 2.82882 0.00007 -0.00008 0.00184 0.00158 2.83040 A21 2.44020 -0.00002 0.00000 -0.00032 -0.00043 2.43977 A22 2.43629 -0.00003 -0.00010 -0.00006 -0.00006 2.43623 A23 2.83415 0.00005 -0.00010 0.00029 0.00028 2.83444 A24 3.07806 0.00036 -0.00012 0.00333 0.00321 3.08126 A25 3.14910 0.00005 -0.00002 -0.00007 -0.00004 3.14905 D1 -0.00324 0.00008 0.00001 0.00421 0.00423 0.00098 D2 3.14051 0.00003 0.00004 0.00070 0.00073 3.14124 D3 3.13881 0.00005 0.00012 0.00153 0.00164 3.14046 D4 -0.00062 0.00000 0.00014 -0.00199 -0.00185 -0.00247 D5 0.00161 -0.00004 0.00000 -0.00210 -0.00210 -0.00049 D6 -3.14042 -0.00001 -0.00010 0.00047 0.00037 -3.14005 D7 0.00221 -0.00006 0.00000 -0.00316 -0.00316 -0.00095 D8 -3.14004 -0.00003 -0.00001 -0.00182 -0.00182 3.14132 D9 -3.14156 0.00000 -0.00002 0.00038 0.00036 -3.14120 D10 -0.00063 0.00002 -0.00003 0.00173 0.00169 0.00107 D11 0.18361 0.00004 -0.00070 0.01122 0.01052 0.19413 D12 -2.95577 -0.00002 -0.00067 0.00761 0.00694 -2.94882 D13 0.00020 0.00000 -0.00002 0.00031 0.00028 0.00048 D14 3.14093 0.00003 -0.00004 0.00205 0.00201 -3.14025 D15 -3.14073 -0.00003 -0.00001 -0.00104 -0.00106 3.14140 D16 0.00000 0.00001 -0.00003 0.00070 0.00067 0.00067 D17 -0.00191 0.00004 0.00003 0.00189 0.00193 0.00002 D18 3.14018 0.00002 0.00011 0.00000 0.00011 3.14030 D19 3.14053 0.00001 0.00005 0.00017 0.00022 3.14076 D20 -0.00056 -0.00001 0.00013 -0.00172 -0.00159 -0.00215 D21 0.00102 -0.00002 -0.00002 -0.00103 -0.00105 -0.00003 D22 -3.14105 0.00000 -0.00009 0.00078 0.00069 -3.14037 D23 0.12105 0.00007 0.00012 0.01036 0.01047 0.13152 D24 -0.13975 -0.00009 -0.00110 0.01633 0.01523 -0.12452 D25 -2.82854 -0.00014 -0.00247 -0.01195 -0.01442 -2.84296 D26 0.00186 -0.00004 -0.00388 0.01273 0.00885 0.01072 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.134080 0.001800 NO RMS Displacement 0.043033 0.001200 NO Predicted change in Energy=-8.819009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:41:17 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 -0.062635 0.037095 0.007223 2 6 0 -0.071892 0.006367 1.415697 3 6 0 1.159569 -0.028394 2.097607 4 6 0 2.350707 -0.032265 1.346547 5 6 0 2.261624 -0.000557 -0.058744 6 7 0 1.080065 0.033694 -0.727383 7 1 0 1.188994 -0.052425 3.184006 8 1 0 -0.991741 0.063344 -0.556701 9 1 0 -1.012472 0.010846 1.958664 10 1 0 3.322570 -0.059823 1.831355 11 1 0 3.157389 -0.001141 -0.675537 12 47 0 -11.302210 0.129648 7.099943 13 47 0 -12.847372 -0.493379 4.991432 14 47 0 -13.672541 -1.299865 2.468656 15 47 0 -15.689291 -0.651620 4.260668 16 47 0 -18.107187 -0.229643 5.350318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408839 0.000000 3 C 2.422350 1.408086 0.000000 4 C 2.760946 2.423894 1.408161 0.000000 5 C 2.325500 2.760312 2.421807 1.408468 0.000000 6 N 1.358463 2.433217 2.826791 2.433119 1.358062 7 H 3.415632 2.172604 1.087063 2.173991 3.415941 8 H 1.087170 2.177090 3.417880 3.847526 3.291874 9 H 2.170484 1.086059 2.176834 3.418701 3.845747 10 H 3.846617 3.420457 2.179553 1.086423 2.168315 11 H 3.291835 3.847281 3.417946 2.177275 1.087579 12 Ag 13.290722 12.587529 13.429232 14.816542 15.337580 13 Ag 13.732198 13.275862 14.310305 15.635838 15.938285 14 Ag 13.895167 13.703745 14.891132 16.112431 16.185598 15 Ag 16.209828 15.888045 16.998568 18.284344 18.474755 16 Ag 18.820883 18.461007 19.540432 20.846931 21.076026 6 7 8 9 10 6 N 0.000000 7 H 3.913853 0.000000 8 H 2.079037 4.331501 0.000000 9 H 3.405009 2.520301 2.515998 0.000000 10 H 3.403632 2.526235 4.932673 4.337486 0.000000 11 H 2.078262 4.332814 4.151333 4.932231 2.513013 12 Ag 14.649129 13.091902 12.842677 11.503285 15.545999 13 Ag 15.065065 14.159124 13.101439 12.227706 16.481538 14 Ag 15.153628 14.930943 13.107777 12.737951 17.052204 15 Ag 17.508902 16.923201 15.483417 14.871016 19.175574 16 Ag 20.128548 19.418210 18.108484 17.429584 21.717421 11 12 13 14 15 11 H 0.000000 12 Ag 16.418136 0.000000 13 Ag 16.985559 2.687287 0.000000 14 Ag 17.170299 5.395442 2.774116 0.000000 15 Ag 19.493245 5.283781 2.938632 2.774673 0.000000 16 Ag 22.103061 7.035480 5.278636 5.395871 2.685445 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2900925 0.0247410 0.0228882 Leave Link 202 at Sun Jun 1 20:41:19 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 852.7179813520 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 20:41:20 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2160 LenP2D= 9596. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1041 NPtTot= 186306 NUsed= 191024 NTot= 191040 NSgBfM= 133 133 133 133. Leave Link 302 at Sun Jun 1 20:41:26 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:41:27 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= 7718.83539188607 Leave Link 401 at Sun Jun 1 20:41:47 2008, MaxMem= 62914560 cpu: 19.4 (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= 191024 LGW= 191023. 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= -977.297938960373 Grad=8.316D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.10D-04 Max=2.43D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.38D-06 Max=1.54D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.98D-06 Max=2.06D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-06 Max=1.49D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.37D-06 Max=6.42D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-06 Max=5.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.74D-07 Max=1.67D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.30D-07 Max=7.19D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.41D-07 Max=6.52D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.47D-08 Max=1.69D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.99D-08 Max=1.16D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.97D-08 Max=4.41D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-08 Max=2.57D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.36D-09 Max=1.16D-07 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 30.86 degrees. ILin= 1 X=0.000D+00 Y=-9.772979389604D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980459110D+02 DE=-1.07D-04 ILin= 3 X=1.414D+00 Y=-9.772980275593D+02 DE=-8.86D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.298045910958 Delta-E= -0.000106950585 Grad=1.276D-05 QCNR: CnvC1=1.28D-10 CnvC2=1.28D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.22D-07 Max=2.67D-06 LinEq1: Iter= 1 NonCon= 1 RMS=8.96D-08 Max=3.98D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.34D-08 Max=1.80D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-08 Max=3.41D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-08 Max=2.93D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.26D-09 Max=2.77D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.95D-09 Max=1.12D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-09 Max=3.47D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-09 Max=3.57D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.10D-10 Max=1.21D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.33D-10 Max=5.97D-09 LinEq1: Iter= 11 NonCon= 1 RMS=9.17D-11 Max=2.72D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.09D-11 Max=1.81D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.49D-11 Max=8.39D-10 Linear equations converged to 1.276D-10 1.276D-09 after 13 iterations. Angle between quadratic step and gradient= 47.59 degrees. ILin= 1 X=0.000D+00 Y=-9.772980459110D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980459110D+02 DE=-6.89D-11 Iteration 3 EE= -977.298045911027 Delta-E= -0.000000000069 Grad=1.790D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298045911 a.u. after 3 cycles Convg = 0.1790D-06 31 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 20:51:06 2008, MaxMem= 62914560 cpu: 556.7 (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= 3240 NPrTT= 20363 LenC2= 2160 LenP2D= 9596. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 20:51:17 2008, MaxMem= 62914560 cpu: 9.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 20:51:17 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 Sun Jun 1 20:52:11 2008, MaxMem= 62914560 cpu: 53.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.72251535D+01 6.61184409D-01-8.89747836D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065527 -0.000219926 -0.000004894 2 6 0.000291600 0.000162839 0.000400121 3 6 0.000029116 -0.000080606 0.000006087 4 6 -0.000033537 -0.000061795 0.000021012 5 6 0.000019727 0.000132628 -0.000074122 6 7 -0.000000342 0.000044442 0.000069472 7 1 -0.000003580 0.000006677 0.000002268 8 1 0.000014786 0.000072703 -0.000008990 9 1 -0.000301727 -0.000032866 -0.000422716 10 1 0.000003359 0.000043152 0.000004400 11 1 -0.000011487 -0.000068430 -0.000003734 12 47 -0.000081514 0.000029878 -0.000059597 13 47 0.000280901 -0.000083394 0.000072284 14 47 -0.000026754 0.000058373 0.000082318 15 47 -0.000113691 0.000023609 -0.000108800 16 47 -0.000001328 -0.000027282 0.000024890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422716 RMS 0.000128315 Leave Link 716 at Sun Jun 1 20:52:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000353008 RMS 0.000077910 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.47D+00 RLast= 2.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00003 0.00254 0.00289 0.00357 0.01299 Eigenvalues --- 0.01463 0.01764 0.01966 0.01982 0.01985 Eigenvalues --- 0.02023 0.02051 0.02186 0.02812 0.05186 Eigenvalues --- 0.07423 0.08157 0.08649 0.08774 0.09297 Eigenvalues --- 0.15690 0.15998 0.16000 0.16000 0.16277 Eigenvalues --- 0.20519 0.21962 0.22203 0.22811 0.23889 Eigenvalues --- 0.25009 0.35123 0.35143 0.35162 0.35226 Eigenvalues --- 0.35308 0.40578 0.42271 0.44166 0.45244 Eigenvalues --- 0.51657 0.536121000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96509129D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05848426 RMS(Int)= 0.09006740 Iteration 2 RMS(Cart)= 0.04548204 RMS(Int)= 0.05609873 Iteration 3 RMS(Cart)= 0.04534220 RMS(Int)= 0.02237429 Iteration 4 RMS(Cart)= 0.03642884 RMS(Int)= 0.00015076 Iteration 5 RMS(Cart)= 0.00004510 RMS(Int)= 0.00014622 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 -0.00002 0.00004 -0.00024 -0.00020 2.66212 R2 2.56712 -0.00003 -0.00075 0.00027 -0.00048 2.56664 R3 2.05445 -0.00001 0.00001 -0.00002 -0.00002 2.05444 R4 2.66090 0.00001 0.00080 -0.00002 0.00079 2.66168 R5 2.05235 0.00001 -0.00020 0.00004 -0.00016 2.05219 R6 2.66104 0.00000 -0.00077 0.00020 -0.00058 2.66046 R7 2.05425 0.00000 0.00016 -0.00003 0.00013 2.05438 R8 2.66162 0.00004 0.00041 -0.00002 0.00039 2.66201 R9 2.05304 0.00000 0.00012 -0.00004 0.00009 2.05313 R10 2.56637 -0.00003 0.00008 -0.00006 0.00002 2.56639 R11 2.05523 -0.00001 -0.00019 0.00006 -0.00012 2.05510 R12 21.73806 0.00001 -0.33625 -0.35605 -0.69230 21.04576 R13 23.10702 -0.00006 -0.38313 -0.37963 -0.76275 22.34426 R14 5.07824 -0.00010 0.00463 0.00198 0.00659 5.08482 R15 5.24232 -0.00006 0.00179 0.00052 0.00231 5.24463 R16 5.55321 0.00015 0.01171 0.01102 0.02275 5.57596 R17 5.24337 -0.00004 -0.00554 -0.00383 -0.00939 5.23398 R18 5.07476 0.00001 0.00078 0.00037 0.00115 5.07591 A1 2.14849 -0.00001 -0.00046 0.00001 -0.00046 2.14803 A2 2.11004 0.00002 0.00110 -0.00010 0.00099 2.11103 A3 2.02465 -0.00001 -0.00064 0.00011 -0.00053 2.02412 A4 2.07025 0.00002 0.00083 -0.00016 0.00066 2.07091 A5 2.10066 -0.00012 -0.00002 0.00026 0.00023 2.10089 A6 2.11227 0.00010 -0.00081 -0.00009 -0.00090 2.11137 A7 2.07322 -0.00002 -0.00041 0.00014 -0.00027 2.07295 A8 2.10390 0.00001 0.00053 -0.00033 0.00020 2.10409 A9 2.10607 0.00002 -0.00012 0.00019 0.00007 2.10615 A10 2.06985 0.00001 -0.00062 0.00010 -0.00053 2.06932 A11 2.11618 -0.00001 -0.00009 0.00009 -0.00001 2.11617 A12 2.09715 0.00000 0.00071 -0.00018 0.00053 2.09768 A13 2.14937 -0.00003 0.00105 -0.00034 0.00071 2.15009 A14 2.11034 0.00002 -0.00013 0.00014 0.00002 2.11035 A15 2.02348 0.00000 -0.00093 0.00020 -0.00073 2.02275 A16 2.05518 0.00004 -0.00038 0.00026 -0.00012 2.05506 A17 2.86523 0.00035 0.00231 0.00288 0.00491 2.87014 A18 1.64520 0.00001 -0.00094 -0.00331 -0.00397 1.64123 A19 2.63947 0.00002 -0.00233 -0.00023 -0.00284 2.63663 A20 2.83040 0.00008 0.00316 0.00326 0.00599 2.83639 A21 2.43977 -0.00005 -0.00085 -0.00064 -0.00188 2.43789 A22 2.43623 -0.00003 -0.00012 0.00000 -0.00019 2.43603 A23 2.83444 0.00005 0.00057 0.00091 0.00141 2.83585 A24 3.08126 0.00033 0.00641 0.00649 0.01283 3.09410 A25 3.14905 0.00018 -0.00009 0.00121 0.00197 3.15103 D1 0.00098 -0.00005 0.00845 -0.00694 0.00152 0.00250 D2 3.14124 -0.00002 0.00147 -0.00313 -0.00167 3.13957 D3 3.14046 0.00003 0.00329 0.00024 0.00353 -3.13920 D4 -0.00247 0.00005 -0.00370 0.00405 0.00034 -0.00213 D5 -0.00049 0.00003 -0.00420 0.00381 -0.00039 -0.00088 D6 -3.14005 -0.00005 0.00074 -0.00305 -0.00231 3.14082 D7 -0.00095 0.00003 -0.00632 0.00473 -0.00160 -0.00255 D8 3.14132 0.00001 -0.00365 0.00247 -0.00118 3.14013 D9 -3.14120 0.00001 0.00071 0.00089 0.00161 -3.13959 D10 0.00107 -0.00001 0.00339 -0.00137 0.00203 0.00309 D11 0.19413 0.00001 0.02105 0.02037 0.04145 0.23559 D12 -2.94882 0.00003 0.01389 0.02427 0.03819 -2.91063 D13 0.00048 0.00000 0.00057 0.00009 0.00066 0.00114 D14 -3.14025 -0.00002 0.00402 -0.00194 0.00208 -3.13817 D15 3.14140 0.00002 -0.00211 0.00235 0.00024 -3.14155 D16 0.00067 0.00000 0.00134 0.00032 0.00166 0.00233 D17 0.00002 -0.00002 0.00386 -0.00336 0.00050 0.00051 D18 3.14030 0.00003 0.00023 0.00139 0.00162 -3.14127 D19 3.14076 0.00000 0.00044 -0.00135 -0.00091 3.13985 D20 -0.00215 0.00005 -0.00319 0.00340 0.00021 -0.00194 D21 -0.00003 0.00001 -0.00209 0.00146 -0.00064 -0.00066 D22 -3.14037 -0.00004 0.00137 -0.00308 -0.00170 3.14112 D23 0.13152 -0.00015 0.02095 -0.01933 0.00155 0.13307 D24 -0.12452 0.00009 0.03046 0.01668 0.04689 -0.07763 D25 -2.84296 0.00002 -0.02883 -0.02071 -0.04973 -2.89269 D26 0.01072 -0.00013 0.01770 0.00145 0.01934 0.03006 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.529412 0.001800 NO RMS Displacement 0.171207 0.001200 NO Predicted change in Energy=-3.250114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:52:16 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177143 0.065345 0.030456 2 6 0 -0.193684 0.009668 1.437992 3 6 0 1.033716 -0.055484 2.125831 4 6 0 2.228268 -0.065584 1.380847 5 6 0 2.146243 -0.008594 -0.024281 6 7 0 0.968998 0.056380 -0.698249 7 1 0 1.057044 -0.098185 3.211872 8 1 0 -1.102340 0.118684 -0.537950 9 1 0 -1.136419 0.021351 1.976927 10 1 0 3.197037 -0.118157 1.869867 11 1 0 3.044642 -0.014458 -0.637087 12 47 0 -11.052840 0.231376 7.041688 13 47 0 -12.577515 -0.434417 4.926896 14 47 0 -13.392388 -1.293192 2.416718 15 47 0 -15.425395 -0.679316 4.194723 16 47 0 -17.854646 -0.303533 5.277501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408734 0.000000 3 C 2.423092 1.408502 0.000000 4 C 2.761648 2.423795 1.407856 0.000000 5 C 2.325207 2.759318 2.421342 1.408673 0.000000 6 N 1.358209 2.432600 2.827036 2.433778 1.358073 7 H 3.416338 2.173155 1.087130 2.173817 3.415708 8 H 1.087161 2.177587 3.418888 3.848206 3.291405 9 H 2.170460 1.085973 2.176594 3.418185 3.844685 10 H 3.847362 3.420504 2.179313 1.086470 2.168863 11 H 3.291183 3.846205 3.417488 2.177415 1.087514 12 Ag 12.940855 12.221776 13.051160 14.440261 14.973353 13 Ag 13.341444 12.873575 13.901625 15.228977 15.539773 14 Ag 13.497503 13.298915 14.482024 15.703024 15.781563 15 Ag 15.824185 15.494491 16.600355 17.887045 18.083482 16 Ag 18.443472 18.076213 19.151104 20.458836 20.693754 6 7 8 9 10 6 N 0.000000 7 H 3.914165 0.000000 8 H 2.078466 4.332567 0.000000 9 H 3.404494 2.520051 2.516991 0.000000 10 H 3.404386 2.526053 4.933388 4.337023 0.000000 11 H 2.077753 4.332671 4.150303 4.931088 2.513722 12 Ag 14.299015 12.705329 12.509039 11.136934 15.163406 13 Ag 14.676211 13.746111 12.722032 11.824074 16.071152 14 Ag 14.757160 14.520551 12.718834 12.334108 16.639975 15 Ag 17.124793 16.521940 15.105790 14.477029 18.775377 16 Ag 19.752689 19.025273 17.738024 17.044015 21.326502 11 12 13 14 15 11 H 0.000000 12 Ag 16.055000 0.000000 13 Ag 16.588734 2.690773 0.000000 14 Ag 16.767136 5.402605 2.775339 0.000000 15 Ag 19.103159 5.296584 2.950673 2.769704 0.000000 16 Ag 21.722021 7.047202 5.290384 5.392147 2.686054 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2896597 0.0258206 0.0237874 Leave Link 202 at Sun Jun 1 20:52:19 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 855.6357141459 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 20:52:20 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= 3240 NPrTT= 20363 LenC2= 2180 LenP2D= 9635. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1040 NPtTot= 185858 NUsed= 190571 NTot= 190587 NSgBfM= 136 136 136 136. Leave Link 302 at Sun Jun 1 20:52:26 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:52:27 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= 7717.06580236761 Leave Link 401 at Sun Jun 1 20:52:47 2008, MaxMem= 62914560 cpu: 19.5 (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= 190571 LGW= 190570. 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= -977.296976652782 Grad=2.701D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772969766528D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772974928063D+02 DE=-5.16D-04 ILin= 3 X=4.243D-01 Y=-9.772976594080D+02 DE=-6.83D-04 ILin= 4 X=6.000D-01 Y=-9.772978478190D+02 DE=-8.71D-04 ILin= 5 X=8.485D-01 Y=-9.772980198695D+02 DE=-1.04D-03 ILin= 6 X=1.200D+00 Y=-9.772980743714D+02 DE=-1.10D-03 ILin= 7 X=1.697D+00 Y=-9.772977738131D+02 DE=-7.97D-04 An expanding polynomial of degree 7 produced 1.1109 Iteration 2 EE= -977.298081486150 Delta-E= -0.001104833368 Grad=2.451D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.74D-05 Max=7.51D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.09D-05 Max=7.09D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.87D-05 Max=7.03D-04 LinEq1: Iter= 3 NonCon= 1 RMS=9.11D-06 Max=2.72D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.21D-06 Max=1.40D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.29D-06 Max=6.15D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=2.85D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.93D-07 Max=1.73D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.44D-07 Max=8.72D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-07 Max=4.10D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.40D-08 Max=1.53D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.62D-08 Max=1.11D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=4.26D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.08D-09 Max=1.41D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.28D-09 Max=6.80D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 34.84 degrees. ILin= 1 X=0.000D+00 Y=-9.772980814862D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980886171D+02 DE=-7.13D-06 ILin= 3 X=1.414D+00 Y=-9.772980873930D+02 DE=-5.91D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.298088617090 Delta-E= -0.000007130940 Grad=9.134D-06 QCNR: CnvC1=9.13D-11 CnvC2=9.13D-10 LinEq1: Iter= 0 NonCon= 1 RMS=2.44D-08 Max=5.98D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-08 Max=4.28D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.52D-09 Max=2.79D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.09D-09 Max=1.49D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-09 Max=6.54D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.59D-09 Max=7.23D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.63D-10 Max=1.83D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.45D-10 Max=7.98D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-10 Max=4.22D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.76D-11 Max=1.95D-09 LinEq1: Iter= 10 NonCon= 1 RMS=3.67D-11 Max=9.51D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-11 Max=4.42D-10 Linear equations converged to 9.134D-11 9.134D-10 after 11 iterations. Angle between quadratic step and gradient= 60.47 degrees. ILin= 1 X=0.000D+00 Y=-9.772980886171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772980886171D+02 DE=-1.39D-11 Iteration 4 EE= -977.298088617104 Delta-E= -0.000000000014 Grad=1.417D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298088617 a.u. after 4 cycles Convg = 0.1417D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 21:04:19 2008, MaxMem= 62914560 cpu: 688.9 (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= 3240 NPrTT= 20363 LenC2= 2180 LenP2D= 9635. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 21:04:31 2008, MaxMem= 62914560 cpu: 10.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 21:04:32 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 Sun Jun 1 21:05:26 2008, MaxMem= 62914560 cpu: 54.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.67265054D+01 6.16321642D-01-8.77767464D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161394 -0.000107204 0.000082766 2 6 0.000404497 0.000403330 0.000748263 3 6 -0.000374498 -0.000165504 -0.000092691 4 6 0.000019284 -0.000147340 -0.000244121 5 6 0.000153316 0.000013798 -0.000121995 6 7 0.000314591 0.000043447 0.000051095 7 1 -0.000058897 0.000003175 -0.000052557 8 1 -0.000049730 -0.000042419 0.000101366 9 1 -0.000386919 -0.000110071 -0.000437414 10 1 0.000000175 0.000117230 -0.000058008 11 1 0.000076254 -0.000009140 0.000012465 12 47 -0.000253939 -0.000048823 -0.000357083 13 47 0.000168438 -0.000080214 0.000224317 14 47 0.000236958 0.000040747 -0.000018751 15 47 -0.000166632 0.000116762 0.000171318 16 47 0.000078496 -0.000027772 -0.000008970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748263 RMS 0.000211299 Leave Link 716 at Sun Jun 1 21:05:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456019 RMS 0.000141144 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.31D+00 RLast= 1.03D+00 DXMaxT set to 8.49D-01 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.410 Quartic linear search produced a step of 0.82020. Iteration 1 RMS(Cart)= 0.05390002 RMS(Int)= 0.06775698 Iteration 2 RMS(Cart)= 0.04537449 RMS(Int)= 0.03384070 Iteration 3 RMS(Cart)= 0.04528665 RMS(Int)= 0.00265989 Iteration 4 RMS(Cart)= 0.00597332 RMS(Int)= 0.00017868 Iteration 5 RMS(Cart)= 0.00000590 RMS(Int)= 0.00017861 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 -0.00002 -0.00016 0.00000 -0.00016 2.66196 R2 2.56664 0.00036 -0.00039 0.00000 -0.00039 2.56625 R3 2.05444 -0.00001 -0.00001 0.00000 -0.00001 2.05442 R4 2.66168 -0.00033 0.00064 0.00000 0.00064 2.66233 R5 2.05219 0.00007 -0.00013 0.00000 -0.00014 2.05205 R6 2.66046 0.00031 -0.00047 0.00000 -0.00047 2.65999 R7 2.05438 -0.00005 0.00010 0.00000 0.00010 2.05448 R8 2.66201 -0.00011 0.00032 0.00000 0.00032 2.66232 R9 2.05313 -0.00003 0.00007 0.00000 0.00007 2.05320 R10 2.56639 -0.00010 0.00002 0.00000 0.00002 2.56640 R11 2.05510 0.00006 -0.00010 0.00000 -0.00010 2.05500 R12 21.04576 -0.00001 -0.56783 0.00000 -0.56787 20.47789 R13 22.34426 -0.00004 -0.62561 0.00000 -0.62557 21.71870 R14 5.08482 -0.00046 0.00540 0.00000 0.00537 5.09020 R15 5.24463 -0.00016 0.00190 0.00000 0.00188 5.24651 R16 5.57596 -0.00010 0.01866 0.00000 0.01864 5.59461 R17 5.23398 0.00024 -0.00770 0.00000 -0.00767 5.22631 R18 5.07591 -0.00008 0.00094 0.00000 0.00094 5.07685 A1 2.14803 0.00007 -0.00038 0.00000 -0.00038 2.14766 A2 2.11103 -0.00015 0.00081 0.00000 0.00081 2.11184 A3 2.02412 0.00008 -0.00044 0.00000 -0.00044 2.02368 A4 2.07091 -0.00015 0.00054 0.00000 0.00054 2.07146 A5 2.10089 -0.00008 0.00019 0.00000 0.00018 2.10107 A6 2.11137 0.00023 -0.00074 0.00000 -0.00074 2.11063 A7 2.07295 0.00008 -0.00022 0.00000 -0.00022 2.07272 A8 2.10409 -0.00010 0.00016 0.00000 0.00016 2.10425 A9 2.10615 0.00002 0.00006 0.00000 0.00006 2.10621 A10 2.06932 0.00015 -0.00043 0.00000 -0.00043 2.06889 A11 2.11617 -0.00002 -0.00001 0.00000 -0.00001 2.11617 A12 2.09768 -0.00013 0.00044 0.00000 0.00044 2.09812 A13 2.15009 -0.00023 0.00059 0.00000 0.00059 2.15067 A14 2.11035 0.00006 0.00001 0.00000 0.00001 2.11036 A15 2.02275 0.00017 -0.00060 0.00000 -0.00060 2.02215 A16 2.05506 0.00008 -0.00010 0.00000 -0.00010 2.05497 A17 2.87014 0.00036 0.00403 0.00000 0.00362 2.87376 A18 1.64123 -0.00008 -0.00325 0.00000 -0.00294 1.63830 A19 2.63663 0.00004 -0.00233 0.00000 -0.00284 2.63379 A20 2.83639 0.00001 0.00491 0.00000 0.00475 2.84114 A21 2.43789 -0.00005 -0.00154 0.00000 -0.00185 2.43604 A22 2.43603 -0.00003 -0.00016 0.00000 -0.00015 2.43588 A23 2.83585 0.00007 0.00116 0.00000 0.00116 2.83701 A24 3.09410 0.00031 0.01053 0.00000 0.01041 3.10451 A25 3.15103 0.00024 0.00162 0.00000 0.00273 3.15375 D1 0.00250 -0.00008 0.00125 0.00000 0.00125 0.00376 D2 3.13957 0.00002 -0.00137 0.00000 -0.00138 3.13820 D3 -3.13920 -0.00007 0.00290 0.00000 0.00290 -3.13629 D4 -0.00213 0.00002 0.00028 0.00000 0.00027 -0.00186 D5 -0.00088 0.00003 -0.00032 0.00000 -0.00033 -0.00120 D6 3.14082 0.00003 -0.00190 0.00000 -0.00190 3.13892 D7 -0.00255 0.00007 -0.00131 0.00000 -0.00132 -0.00387 D8 3.14013 0.00003 -0.00097 0.00000 -0.00098 3.13916 D9 -3.13959 -0.00003 0.00132 0.00000 0.00132 -3.13827 D10 0.00309 -0.00006 0.00166 0.00000 0.00167 0.00476 D11 0.23559 -0.00004 0.03400 0.00000 0.03404 0.26963 D12 -2.91063 0.00006 0.03132 0.00000 0.03135 -2.87928 D13 0.00114 -0.00002 0.00054 0.00000 0.00054 0.00168 D14 -3.13817 -0.00008 0.00170 0.00000 0.00170 -3.13647 D15 -3.14155 0.00001 0.00020 0.00000 0.00020 -3.14135 D16 0.00233 -0.00004 0.00136 0.00000 0.00136 0.00369 D17 0.00051 -0.00002 0.00041 0.00000 0.00041 0.00092 D18 -3.14127 -0.00002 0.00132 0.00000 0.00133 -3.13995 D19 3.13985 0.00004 -0.00074 0.00000 -0.00074 3.13911 D20 -0.00194 0.00004 0.00017 0.00000 0.00017 -0.00176 D21 -0.00066 0.00002 -0.00052 0.00000 -0.00052 -0.00119 D22 3.14112 0.00001 -0.00140 0.00000 -0.00140 3.13972 D23 0.13307 -0.00022 0.00127 0.00000 0.00122 0.13429 D24 -0.07763 0.00012 0.03846 0.00000 0.03809 -0.03954 D25 -2.89269 0.00009 -0.04079 0.00000 -0.04108 -2.93377 D26 0.03006 -0.00016 0.01586 0.00000 0.01615 0.04621 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.432380 0.001800 NO RMS Displacement 0.140644 0.001200 NO Predicted change in Energy=-2.370860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:05:30 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 -0.270855 0.088394 0.050253 2 6 0 -0.293575 0.012577 1.456677 3 6 0 0.930167 -0.077428 2.148914 4 6 0 2.127369 -0.092883 1.408762 5 6 0 2.051331 -0.015465 0.004107 6 7 0 0.877968 0.074619 -0.673749 7 1 0 0.948355 -0.135184 3.234412 8 1 0 -1.192511 0.163874 -0.521374 9 1 0 -1.237923 0.030332 1.992467 10 1 0 3.093306 -0.165914 1.900833 11 1 0 2.951753 -0.025836 -0.605570 12 47 0 -10.848338 0.313854 6.991248 13 47 0 -12.356642 -0.385411 4.871906 14 47 0 -13.163582 -1.287248 2.373191 15 47 0 -15.208103 -0.701685 4.141198 16 47 0 -17.645145 -0.364711 5.220475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408649 0.000000 3 C 2.423701 1.408843 0.000000 4 C 2.762225 2.423714 1.407606 0.000000 5 C 2.324966 2.758502 2.420960 1.408841 0.000000 6 N 1.358000 2.432093 2.827237 2.434319 1.358081 7 H 3.416918 2.173607 1.087186 2.173674 3.415518 8 H 1.087154 2.177995 3.419712 3.848760 3.291019 9 H 2.170434 1.085900 2.176397 3.417760 3.843809 10 H 3.847973 3.420540 2.179115 1.086509 2.169313 11 H 3.290647 3.845320 3.417111 2.177530 1.087461 12 Ag 12.653513 11.921630 12.741056 14.131474 14.674129 13 Ag 13.020717 12.543516 13.566461 14.895151 15.212562 14 Ag 13.172351 12.967908 14.147358 15.367818 15.450683 15 Ag 15.507463 15.171024 16.272758 17.560052 17.761602 16 Ag 18.132910 17.759096 18.829744 20.138405 20.378510 6 7 8 9 10 6 N 0.000000 7 H 3.914421 0.000000 8 H 2.077997 4.333437 0.000000 9 H 3.404066 2.519848 2.517795 0.000000 10 H 3.405003 2.525904 4.933971 4.336641 0.000000 11 H 2.077335 4.332553 4.149458 4.930145 2.514302 12 Ag 14.011269 12.388601 12.235072 10.836433 14.849645 13 Ag 14.356909 13.407721 12.410762 11.493039 15.734559 14 Ag 14.432729 14.185054 12.401242 12.004263 16.302360 15 Ag 16.809165 16.191798 14.796134 14.153403 18.445808 16 Ag 19.443266 18.700679 17.433800 16.726417 21.003402 11 12 13 14 15 11 H 0.000000 12 Ag 15.756571 0.000000 13 Ag 16.262810 2.693615 0.000000 14 Ag 16.436794 5.408358 2.776336 0.000000 15 Ag 18.782144 5.306756 2.960539 2.765646 0.000000 16 Ag 21.407705 7.056392 5.300018 5.389110 2.686553 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2891734 0.0267579 0.0245640 Leave Link 202 at Sun Jun 1 21:05:36 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 858.1762005073 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 21:05:37 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2205 LenP2D= 9687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1040 NPtTot= 185712 NUsed= 190425 NTot= 190441 NSgBfM= 137 137 137 137. Leave Link 302 at Sun Jun 1 21:05:43 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:05:44 2008, MaxMem= 62914560 cpu: 0.2 (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= 7715.50003346626 Leave Link 401 at Sun Jun 1 21:06:04 2008, MaxMem= 62914560 cpu: 19.7 (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= 190425 LGW= 190424. 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= -977.297374842735 Grad=2.201D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772973748427D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772977174212D+02 DE=-3.43D-04 ILin= 3 X=4.243D-01 Y=-9.772978279976D+02 DE=-4.53D-04 ILin= 4 X=6.000D-01 Y=-9.772979530507D+02 DE=-5.78D-04 ILin= 5 X=8.485D-01 Y=-9.772980672492D+02 DE=-6.92D-04 ILin= 6 X=1.200D+00 Y=-9.772981034407D+02 DE=-7.29D-04 ILin= 7 X=1.697D+00 Y=-9.772979040010D+02 DE=-5.29D-04 An expanding polynomial of degree 7 produced 1.1109 Iteration 2 EE= -977.298108157236 Delta-E= -0.000733314501 Grad=2.001D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.04D-05 Max=6.21D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-05 Max=6.02D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.55D-05 Max=5.73D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.24D-06 Max=2.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.27D-06 Max=1.04D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-06 Max=4.89D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.58D-07 Max=1.65D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.78D-07 Max=1.58D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.23D-07 Max=9.12D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-07 Max=3.73D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.26D-08 Max=1.27D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.03D-08 Max=9.09D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-08 Max=3.41D-07 LinEq1: Iter= 13 NonCon= 0 RMS=6.53D-09 Max=1.16D-07 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 34.72 degrees. ILin= 1 X=0.000D+00 Y=-9.772981081572D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981128987D+02 DE=-4.74D-06 ILin= 3 X=1.414D+00 Y=-9.772981120848D+02 DE=-3.93D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.298112898674 Delta-E= -0.000004741438 Grad=9.992D-06 QCNR: CnvC1=9.99D-11 CnvC2=9.99D-10 LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-08 Max=3.86D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-08 Max=3.49D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-09 Max=1.78D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.10D-09 Max=1.14D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-09 Max=7.23D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.13D-09 Max=5.01D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.86D-10 Max=1.42D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-10 Max=7.85D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-10 Max=3.86D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.55D-11 Max=1.46D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-11 Max=5.35D-10 Linear equations converged to 9.992D-11 9.992D-10 after 10 iterations. Angle between quadratic step and gradient= 55.97 degrees. ILin= 1 X=0.000D+00 Y=-9.772981128987D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981128987D+02 DE=-1.50D-11 Iteration 4 EE= -977.298112898689 Delta-E= -0.000000000015 Grad=1.342D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298112899 a.u. after 4 cycles Convg = 0.1342D-06 35 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 21:16:59 2008, MaxMem= 62914560 cpu: 651.2 (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= 3240 NPrTT= 20363 LenC2= 2205 LenP2D= 9687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 21:17:09 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 21:17:10 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 Sun Jun 1 21:18:05 2008, MaxMem= 62914560 cpu: 54.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.63158658D+01 5.80270412D-01-8.67877143D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238669 -0.000014679 0.000155894 2 6 0.000499376 0.000592835 0.001039959 3 6 -0.000706698 -0.000222869 -0.000177855 4 6 0.000064251 -0.000212222 -0.000461923 5 6 0.000257578 -0.000086771 -0.000165156 6 7 0.000575467 0.000035626 0.000038166 7 1 -0.000104695 0.000002066 -0.000098058 8 1 -0.000105907 -0.000139344 0.000189411 9 1 -0.000459585 -0.000171892 -0.000451163 10 1 0.000000227 0.000180285 -0.000107322 11 1 0.000149993 0.000036730 0.000027531 12 47 -0.000377018 -0.000112925 -0.000585831 13 47 0.000068975 -0.000090256 0.000339568 14 47 0.000457025 0.000036690 -0.000103023 15 47 -0.000211683 0.000185340 0.000392401 16 47 0.000131365 -0.000018614 -0.000032599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039959 RMS 0.000314282 Leave Link 716 at Sun Jun 1 21:18:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000725106 RMS 0.000228511 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.649 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05399778 RMS(Int)= 0.06775668 Iteration 2 RMS(Cart)= 0.04538941 RMS(Int)= 0.03384116 Iteration 3 RMS(Cart)= 0.04529354 RMS(Int)= 0.00266313 Iteration 4 RMS(Cart)= 0.00596434 RMS(Int)= 0.00016524 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00016516 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66196 -0.00003 -0.00016 0.00000 -0.00016 2.66180 R2 2.56625 0.00067 -0.00039 0.00000 -0.00039 2.56585 R3 2.05442 -0.00002 -0.00001 0.00000 -0.00001 2.05441 R4 2.66233 -0.00060 0.00064 0.00000 0.00064 2.66297 R5 2.05205 0.00012 -0.00014 0.00000 -0.00014 2.05191 R6 2.65999 0.00057 -0.00047 0.00000 -0.00047 2.65952 R7 2.05448 -0.00010 0.00010 0.00000 0.00010 2.05459 R8 2.66232 -0.00024 0.00032 0.00000 0.00032 2.66264 R9 2.05320 -0.00006 0.00007 0.00000 0.00007 2.05328 R10 2.56640 -0.00016 0.00002 0.00000 0.00002 2.56642 R11 2.05500 0.00011 -0.00010 0.00000 -0.00010 2.05490 R12 20.47789 -0.00003 -0.56787 0.00000 -0.56790 19.90999 R13 21.71870 -0.00003 -0.62557 0.00000 -0.62553 21.09317 R14 5.09020 -0.00073 0.00537 0.00000 0.00534 5.09554 R15 5.24651 -0.00024 0.00188 0.00000 0.00188 5.24839 R16 5.59461 -0.00030 0.01864 0.00000 0.01863 5.61324 R17 5.22631 0.00047 -0.00767 0.00000 -0.00765 5.21867 R18 5.07685 -0.00013 0.00094 0.00000 0.00094 5.07779 A1 2.14766 0.00015 -0.00038 0.00000 -0.00038 2.14728 A2 2.11184 -0.00030 0.00081 0.00000 0.00081 2.11266 A3 2.02368 0.00015 -0.00044 0.00000 -0.00044 2.02325 A4 2.07146 -0.00028 0.00054 0.00000 0.00054 2.07200 A5 2.10107 -0.00005 0.00018 0.00000 0.00017 2.10125 A6 2.11063 0.00033 -0.00074 0.00000 -0.00074 2.10990 A7 2.07272 0.00016 -0.00022 0.00000 -0.00022 2.07250 A8 2.10425 -0.00019 0.00016 0.00000 0.00016 2.10442 A9 2.10621 0.00002 0.00006 0.00000 0.00006 2.10627 A10 2.06889 0.00026 -0.00043 0.00000 -0.00043 2.06846 A11 2.11617 -0.00003 -0.00001 0.00000 -0.00001 2.11616 A12 2.09812 -0.00024 0.00044 0.00000 0.00044 2.09856 A13 2.15067 -0.00040 0.00059 0.00000 0.00059 2.15126 A14 2.11036 0.00009 0.00001 0.00000 0.00001 2.11037 A15 2.02215 0.00031 -0.00060 0.00000 -0.00060 2.02155 A16 2.05497 0.00011 -0.00010 0.00000 -0.00010 2.05487 A17 2.87376 0.00036 0.00362 0.00000 0.00321 2.87697 A18 1.63830 -0.00015 -0.00294 0.00000 -0.00265 1.63565 A19 2.63379 0.00005 -0.00284 0.00000 -0.00329 2.63050 A20 2.84114 -0.00003 0.00475 0.00000 0.00456 2.84570 A21 2.43604 -0.00005 -0.00185 0.00000 -0.00216 2.43388 A22 2.43588 -0.00003 -0.00015 0.00000 -0.00014 2.43574 A23 2.83701 0.00009 0.00116 0.00000 0.00117 2.83819 A24 3.10451 0.00028 0.01041 0.00000 0.01028 3.11479 A25 3.15375 0.00030 0.00273 0.00000 0.00373 3.15749 D1 0.00376 -0.00010 0.00125 0.00000 0.00126 0.00502 D2 3.13820 0.00005 -0.00138 0.00000 -0.00138 3.13681 D3 -3.13629 -0.00015 0.00290 0.00000 0.00291 -3.13338 D4 -0.00186 0.00000 0.00027 0.00000 0.00027 -0.00159 D5 -0.00120 0.00003 -0.00033 0.00000 -0.00033 -0.00153 D6 3.13892 0.00009 -0.00190 0.00000 -0.00190 3.13702 D7 -0.00387 0.00010 -0.00132 0.00000 -0.00132 -0.00519 D8 3.13916 0.00005 -0.00098 0.00000 -0.00098 3.13818 D9 -3.13827 -0.00005 0.00132 0.00000 0.00133 -3.13694 D10 0.00476 -0.00011 0.00167 0.00000 0.00167 0.00643 D11 0.26963 -0.00007 0.03404 0.00000 0.03407 0.30370 D12 -2.87928 0.00008 0.03135 0.00000 0.03137 -2.84791 D13 0.00168 -0.00004 0.00054 0.00000 0.00054 0.00222 D14 -3.13647 -0.00013 0.00170 0.00000 0.00170 -3.13477 D15 -3.14135 0.00001 0.00020 0.00000 0.00020 -3.14115 D16 0.00369 -0.00008 0.00136 0.00000 0.00136 0.00505 D17 0.00092 -0.00002 0.00041 0.00000 0.00041 0.00133 D18 -3.13995 -0.00006 0.00133 0.00000 0.00133 -3.13862 D19 3.13911 0.00007 -0.00074 0.00000 -0.00074 3.13836 D20 -0.00176 0.00003 0.00017 0.00000 0.00017 -0.00159 D21 -0.00119 0.00003 -0.00052 0.00000 -0.00052 -0.00171 D22 3.13972 0.00006 -0.00140 0.00000 -0.00140 3.13832 D23 0.13429 -0.00029 0.00122 0.00000 0.00118 0.13547 D24 -0.03954 0.00016 0.03809 0.00000 0.03774 -0.00180 D25 -2.93377 0.00016 -0.04108 0.00000 -0.04134 -2.97511 D26 0.04621 -0.00019 0.01615 0.00000 0.01641 0.06261 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.430762 0.001800 NO RMS Displacement 0.140859 0.001200 NO Predicted change in Energy=-1.427698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:18:09 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 -0.364406 0.111329 0.070739 2 6 0 -0.393457 0.015713 1.475755 3 6 0 0.826346 -0.099076 2.171960 4 6 0 2.026044 -0.120152 1.436480 5 6 0 1.956144 -0.022629 0.032589 6 7 0 0.786959 0.092483 -0.648707 7 1 0 0.839290 -0.171620 3.256701 8 1 0 -1.282230 0.208874 -0.503693 9 1 0 -1.339267 0.039721 2.008564 10 1 0 2.988894 -0.213583 1.931227 11 1 0 2.858449 -0.037699 -0.574102 12 47 0 -10.643851 0.395399 6.938439 13 47 0 -12.136191 -0.335873 4.815007 14 47 0 -12.935633 -1.280922 2.328779 15 47 0 -14.990047 -0.723738 4.088142 16 47 0 -17.433467 -0.426342 5.165871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408564 0.000000 3 C 2.424312 1.409183 0.000000 4 C 2.762803 2.423631 1.407356 0.000000 5 C 2.324726 2.757684 2.420578 1.409009 0.000000 6 N 1.357791 2.431586 2.827438 2.434861 1.358090 7 H 3.417498 2.174059 1.087241 2.173532 3.415328 8 H 1.087147 2.178403 3.420533 3.849312 3.290632 9 H 2.170402 1.085826 2.176199 3.417332 3.842929 10 H 3.848585 3.420575 2.178917 1.086547 2.169762 11 H 3.290110 3.844432 3.416733 2.177644 1.087408 12 Ag 12.365799 11.621345 12.430979 13.822575 14.374470 13 Ag 12.699725 12.213354 13.231370 14.561246 14.885011 14 Ag 12.848069 12.637843 13.813523 15.033142 15.120212 15 Ag 15.190334 14.846946 15.944286 17.232034 17.438820 16 Ag 17.821401 17.440594 18.506523 19.816021 20.061670 6 7 8 9 10 6 N 0.000000 7 H 3.914678 0.000000 8 H 2.077527 4.334304 0.000000 9 H 3.403631 2.519648 2.518590 0.000000 10 H 3.405621 2.525755 4.934553 4.336257 0.000000 11 H 2.076917 4.332435 4.148612 4.929197 2.514881 12 Ag 13.722972 12.072251 11.960772 10.535913 14.535982 13 Ag 14.037217 13.069752 12.099330 11.162023 15.398031 14 Ag 14.108905 13.850635 12.084874 11.675715 15.965207 15 Ag 16.492964 15.860771 14.486509 13.829364 18.115046 16 Ag 19.132758 18.373989 17.129212 16.407592 20.678033 11 12 13 14 15 11 H 0.000000 12 Ag 15.457618 0.000000 13 Ag 15.936456 2.696442 0.000000 14 Ag 16.106686 5.413989 2.777328 0.000000 15 Ag 18.460119 5.316585 2.970398 2.761599 0.000000 16 Ag 21.091709 7.065136 5.309654 5.386085 2.687052 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2885741 0.0277452 0.0253784 Leave Link 202 at Sun Jun 1 21:18:12 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 860.8595345806 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 21:18:15 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= 3240 NPrTT= 20363 LenC2= 2222 LenP2D= 9737. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1040 NPtTot= 185712 NUsed= 190425 NTot= 190441 NSgBfM= 141 141 141 141. Leave Link 302 at Sun Jun 1 21:18:21 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:18:22 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= 7713.82335017215 Leave Link 401 at Sun Jun 1 21:18:42 2008, MaxMem= 62914560 cpu: 19.7 (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= 190425 LGW= 190424. 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= -977.297397777534 Grad=2.187D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772973977775D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772977361696D+02 DE=-3.38D-04 ILin= 3 X=4.243D-01 Y=-9.772978453946D+02 DE=-4.48D-04 ILin= 4 X=6.000D-01 Y=-9.772979689190D+02 DE=-5.71D-04 ILin= 5 X=8.485D-01 Y=-9.772980817212D+02 DE=-6.84D-04 ILin= 6 X=1.200D+00 Y=-9.772981174688D+02 DE=-7.20D-04 ILin= 7 X=1.697D+00 Y=-9.772979204638D+02 DE=-5.23D-04 An expanding polynomial of degree 7 produced 1.1109 Iteration 2 EE= -977.298122128194 Delta-E= -0.000724350660 Grad=1.991D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.03D-05 Max=6.26D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-05 Max=6.27D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.57D-05 Max=5.67D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.05D-06 Max=2.00D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.29D-06 Max=9.76D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.87D-06 Max=4.79D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.78D-07 Max=2.03D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.29D-07 Max=1.88D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.54D-07 Max=9.03D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-07 Max=4.07D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.20D-08 Max=1.24D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-08 Max=8.94D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.25D-08 Max=3.45D-07 LinEq1: Iter= 13 NonCon= 1 RMS=6.67D-09 Max=1.21D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.74D-09 Max=1.40D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.13D-09 Max=6.34D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 34.62 degrees. ILin= 1 X=0.000D+00 Y=-9.772981221282D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981268202D+02 DE=-4.69D-06 ILin= 3 X=1.414D+00 Y=-9.772981260148D+02 DE=-3.89D-06 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-9.772981221268D+02 DE= 1.44D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-9.772981111296D+02 DE= 1.10D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-9.772980845791D+02 DE= 3.75D-05 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-9.772980250318D+02 DE= 9.71D-05 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-9.772978968125D+02 DE= 2.25D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-9.772976274482D+02 DE= 4.95D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.772970703818D+02 DE= 1.05D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-9.772959301657D+02 DE= 2.19D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-9.772936124815D+02 DE= 4.51D-03 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-9.772889236322D+02 DE= 9.20D-03 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-9.772794689775D+02 DE= 1.87D-02 Reject polynomial minimum 9.999D-01. ILin=15 X=9.051D+01 Y=-9.772604508656D+02 DE= 3.77D-02 Reject polynomial minimum 9.999D-01. ILin=16 X=1.280D+02 Y=-9.772222760366D+02 DE= 7.58D-02 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.298126820219 Delta-E= -0.000004692025 Grad=1.044D-05 QCNR: CnvC1=1.04D-10 CnvC2=1.04D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.40D-08 Max=3.80D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-08 Max=3.53D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-09 Max=1.85D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.13D-09 Max=1.22D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-09 Max=5.99D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-09 Max=4.98D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.81D-10 Max=1.16D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-10 Max=5.97D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.68D-10 Max=3.43D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.48D-11 Max=1.98D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-11 Max=7.29D-10 Linear equations converged to 1.044D-10 1.044D-09 after 10 iterations. Angle between quadratic step and gradient= 55.58 degrees. ILin= 1 X=0.000D+00 Y=-9.772981268202D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981268202D+02 DE=-1.64D-11 Iteration 4 EE= -977.298126820236 Delta-E= -0.000000000016 Grad=1.387D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298126820 a.u. after 4 cycles Convg = 0.1387D-06 50 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 21:34:33 2008, MaxMem= 62914560 cpu: 947.1 (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= 3240 NPrTT= 20363 LenC2= 2222 LenP2D= 9737. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 21:34:44 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 21:34:44 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 Sun Jun 1 21:35:40 2008, MaxMem= 62914560 cpu: 55.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.59036867D+01 5.44963629D-01-8.57925183D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313640 0.000078282 0.000231528 2 6 0.000595402 0.000775406 0.001335842 3 6 -0.001039949 -0.000269127 -0.000266598 4 6 0.000110951 -0.000272761 -0.000680043 5 6 0.000358427 -0.000190875 -0.000210432 6 7 0.000837945 0.000021741 0.000026408 7 1 -0.000150600 0.000002493 -0.000144218 8 1 -0.000165619 -0.000238233 0.000274832 9 1 -0.000534875 -0.000232328 -0.000466033 10 1 0.000002237 0.000245636 -0.000155468 11 1 0.000225291 0.000080053 0.000044093 12 47 -0.000486819 -0.000173096 -0.000800849 13 47 -0.000044358 -0.000121815 0.000444469 14 47 0.000677837 0.000042001 -0.000189017 15 47 -0.000243023 0.000257333 0.000608226 16 47 0.000170792 -0.000004711 -0.000052739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335842 RMS 0.000424164 Leave Link 716 at Sun Jun 1 21:35:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000993819 RMS 0.000321399 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.525 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05411466 RMS(Int)= 0.06775647 Iteration 2 RMS(Cart)= 0.04540866 RMS(Int)= 0.03384197 Iteration 3 RMS(Cart)= 0.04530198 RMS(Int)= 0.00266928 Iteration 4 RMS(Cart)= 0.00595829 RMS(Int)= 0.00016925 Iteration 5 RMS(Cart)= 0.00000577 RMS(Int)= 0.00016918 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 -0.00003 -0.00016 0.00000 -0.00016 2.66164 R2 2.56585 0.00099 -0.00039 0.00000 -0.00039 2.56546 R3 2.05441 -0.00003 -0.00001 0.00000 -0.00001 2.05440 R4 2.66297 -0.00088 0.00064 0.00000 0.00064 2.66361 R5 2.05191 0.00017 -0.00014 0.00000 -0.00014 2.05177 R6 2.65952 0.00083 -0.00047 0.00000 -0.00047 2.65905 R7 2.05459 -0.00015 0.00010 0.00000 0.00010 2.05469 R8 2.66264 -0.00037 0.00032 0.00000 0.00032 2.66296 R9 2.05328 -0.00009 0.00007 0.00000 0.00007 2.05335 R10 2.56642 -0.00022 0.00002 0.00000 0.00002 2.56644 R11 2.05490 0.00016 -0.00010 0.00000 -0.00010 2.05480 R12 19.90999 -0.00005 -0.56790 0.00000 -0.56793 19.34206 R13 21.09317 -0.00001 -0.62553 0.00000 -0.62549 20.46767 R14 5.09554 -0.00097 0.00534 0.00000 0.00531 5.10085 R15 5.24839 -0.00033 0.00188 0.00000 0.00187 5.25026 R16 5.61324 -0.00050 0.01863 0.00000 0.01862 5.63186 R17 5.21867 0.00071 -0.00765 0.00000 -0.00763 5.21103 R18 5.07779 -0.00018 0.00094 0.00000 0.00094 5.07873 A1 2.14728 0.00022 -0.00038 0.00000 -0.00038 2.14690 A2 2.11266 -0.00045 0.00081 0.00000 0.00081 2.11347 A3 2.02325 0.00023 -0.00044 0.00000 -0.00044 2.02281 A4 2.07200 -0.00042 0.00054 0.00000 0.00054 2.07254 A5 2.10125 -0.00001 0.00017 0.00000 0.00016 2.10141 A6 2.10990 0.00043 -0.00074 0.00000 -0.00073 2.10917 A7 2.07250 0.00025 -0.00022 0.00000 -0.00022 2.07227 A8 2.10442 -0.00028 0.00016 0.00000 0.00016 2.10458 A9 2.10627 0.00003 0.00006 0.00000 0.00006 2.10633 A10 2.06846 0.00038 -0.00043 0.00000 -0.00043 2.06803 A11 2.11616 -0.00004 -0.00001 0.00000 -0.00001 2.11615 A12 2.09856 -0.00034 0.00044 0.00000 0.00044 2.09899 A13 2.15126 -0.00057 0.00059 0.00000 0.00059 2.15184 A14 2.11037 0.00013 0.00001 0.00000 0.00001 2.11038 A15 2.02155 0.00044 -0.00060 0.00000 -0.00060 2.02095 A16 2.05487 0.00014 -0.00010 0.00000 -0.00010 2.05477 A17 2.87697 0.00035 0.00321 0.00000 0.00275 2.87971 A18 1.63565 -0.00023 -0.00265 0.00000 -0.00236 1.63329 A19 2.63050 0.00005 -0.00329 0.00000 -0.00373 2.62676 A20 2.84570 -0.00006 0.00456 0.00000 0.00434 2.85004 A21 2.43388 -0.00004 -0.00216 0.00000 -0.00252 2.43135 A22 2.43574 -0.00003 -0.00014 0.00000 -0.00013 2.43560 A23 2.83819 0.00010 0.00117 0.00000 0.00118 2.83937 A24 3.11479 0.00024 0.01028 0.00000 0.01012 3.12491 A25 3.15749 0.00037 0.00373 0.00000 0.00474 3.16223 D1 0.00502 -0.00012 0.00126 0.00000 0.00126 0.00628 D2 3.13681 0.00009 -0.00138 0.00000 -0.00139 3.13543 D3 -3.13338 -0.00024 0.00291 0.00000 0.00291 -3.13047 D4 -0.00159 -0.00003 0.00027 0.00000 0.00026 -0.00133 D5 -0.00153 0.00004 -0.00033 0.00000 -0.00033 -0.00186 D6 3.13702 0.00015 -0.00190 0.00000 -0.00190 3.13512 D7 -0.00519 0.00013 -0.00132 0.00000 -0.00133 -0.00652 D8 3.13818 0.00006 -0.00098 0.00000 -0.00098 3.13720 D9 -3.13694 -0.00008 0.00133 0.00000 0.00133 -3.13561 D10 0.00643 -0.00015 0.00167 0.00000 0.00167 0.00811 D11 0.30370 -0.00010 0.03407 0.00000 0.03408 0.33778 D12 -2.84791 0.00011 0.03137 0.00000 0.03138 -2.81652 D13 0.00222 -0.00006 0.00054 0.00000 0.00054 0.00276 D14 -3.13477 -0.00018 0.00170 0.00000 0.00170 -3.13306 D15 -3.14115 0.00001 0.00020 0.00000 0.00020 -3.14096 D16 0.00505 -0.00011 0.00136 0.00000 0.00136 0.00640 D17 0.00133 -0.00002 0.00041 0.00000 0.00041 0.00174 D18 -3.13862 -0.00009 0.00133 0.00000 0.00133 -3.13730 D19 3.13836 0.00010 -0.00074 0.00000 -0.00074 3.13762 D20 -0.00159 0.00003 0.00017 0.00000 0.00017 -0.00141 D21 -0.00171 0.00004 -0.00052 0.00000 -0.00052 -0.00223 D22 3.13832 0.00010 -0.00140 0.00000 -0.00140 3.13692 D23 0.13547 -0.00038 0.00118 0.00000 0.00112 0.13659 D24 -0.00180 0.00021 0.03774 0.00000 0.03738 0.03559 D25 -2.97511 0.00025 -0.04134 0.00000 -0.04159 -3.01670 D26 0.06261 -0.00023 0.01641 0.00000 0.01667 0.07928 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.429174 0.001800 NO RMS Displacement 0.141090 0.001200 NO Predicted change in Energy=-4.128995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:35:43 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 -0.457818 0.134169 0.091934 2 6 0 -0.493325 0.019120 1.495260 3 6 0 0.722268 -0.120400 2.194990 4 6 0 1.924293 -0.147402 1.463993 5 6 0 1.860651 -0.030117 0.061148 6 7 0 0.695928 0.109953 -0.623129 7 1 0 0.729889 -0.207448 3.278771 8 1 0 -1.371532 0.253707 -0.484878 9 1 0 -1.440435 0.049587 2.025268 10 1 0 2.883809 -0.261189 1.961034 11 1 0 2.764687 -0.050108 -0.542722 12 47 0 -10.439364 0.475909 6.883295 13 47 0 -11.916162 -0.285868 4.756156 14 47 0 -12.708524 -1.274214 2.283427 15 47 0 -14.771221 -0.745468 4.035523 16 47 0 -17.219566 -0.488347 5.113681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408481 0.000000 3 C 2.424924 1.409524 0.000000 4 C 2.763382 2.423548 1.407106 0.000000 5 C 2.324486 2.756865 2.420196 1.409178 0.000000 6 N 1.357583 2.431079 2.827641 2.435404 1.358099 7 H 3.418081 2.174511 1.087297 2.173390 3.415138 8 H 1.087141 2.178812 3.421352 3.849863 3.290244 9 H 2.170362 1.085750 2.176002 3.416903 3.842042 10 H 3.849197 3.420608 2.178719 1.086586 2.170211 11 H 3.289572 3.843540 3.416355 2.177759 1.087354 12 Ag 12.077691 11.320921 12.120966 13.513598 14.074378 13 Ag 12.378411 11.883083 12.896390 14.227287 14.557097 14 Ag 12.524615 12.308737 13.480552 14.698996 14.790103 15 Ag 14.872766 14.522254 15.614944 16.902977 17.115097 16 Ag 17.508903 17.120679 18.181407 19.491634 19.743170 6 7 8 9 10 6 N 0.000000 7 H 3.914935 0.000000 8 H 2.077058 4.335168 0.000000 9 H 3.403189 2.519452 2.519373 0.000000 10 H 3.406240 2.525607 4.935132 4.335873 0.000000 11 H 2.076499 4.332316 4.147765 4.928241 2.515460 12 Ag 13.434100 11.756350 11.686099 10.235375 14.222479 13 Ag 13.717077 12.732298 11.787655 10.831027 15.061623 14 Ag 13.785620 13.517383 11.769683 11.348521 15.628532 15 Ag 16.176140 15.528894 14.176884 13.504929 17.783086 16 Ag 18.821102 18.045186 16.824229 16.087531 20.350344 11 12 13 14 15 11 H 0.000000 12 Ag 15.158145 0.000000 13 Ag 15.609645 2.699252 0.000000 14 Ag 15.776749 5.419484 2.778319 0.000000 15 Ag 18.137032 5.326027 2.980253 2.757560 0.000000 16 Ag 20.773958 7.073364 5.319297 5.383069 2.687551 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2878671 0.0287862 0.0262330 Leave Link 202 at Sun Jun 1 21:35:46 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 863.6960523414 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 21:35:47 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2255 LenP2D= 9801. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1039 NPtTot= 185420 NUsed= 190129 NTot= 190145 NSgBfM= 141 141 141 141. Leave Link 302 at Sun Jun 1 21:35:53 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:35:54 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= 7712.02769408423 Leave Link 401 at Sun Jun 1 21:36:14 2008, MaxMem= 62914560 cpu: 19.8 (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= 190129 LGW= 190128. 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= -977.297410063649 Grad=2.174D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772974100636D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772977446573D+02 DE=-3.35D-04 ILin= 3 X=4.243D-01 Y=-9.772978526564D+02 DE=-4.43D-04 ILin= 4 X=6.000D-01 Y=-9.772979747948D+02 DE=-5.65D-04 ILin= 5 X=8.485D-01 Y=-9.772980863320D+02 DE=-6.76D-04 ILin= 6 X=1.200D+00 Y=-9.772981216814D+02 DE=-7.12D-04 ILin= 7 X=1.697D+00 Y=-9.772979268946D+02 DE=-5.17D-04 An expanding polynomial of degree 7 produced 1.1109 Iteration 2 EE= -977.298126287562 Delta-E= -0.000716223913 Grad=1.983D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-05 Max=6.29D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-05 Max=6.52D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.59D-05 Max=5.56D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.86D-06 Max=1.87D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=9.86D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.89D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.15D-07 Max=2.40D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.85D-07 Max=1.97D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.69D-07 Max=7.79D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-07 Max=4.24D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.16D-08 Max=1.21D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-08 Max=8.56D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=3.55D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=1.66D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.77D-09 Max=1.94D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.29D-09 Max=5.37D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 34.52 degrees. ILin= 1 X=0.000D+00 Y=-9.772981262876D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981309375D+02 DE=-4.65D-06 ILin= 3 X=1.414D+00 Y=-9.772981301393D+02 DE=-3.85D-06 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-9.772981262862D+02 DE= 1.41D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-9.772981153877D+02 DE= 1.09D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-9.772980890756D+02 DE= 3.72D-05 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-9.772980300629D+02 DE= 9.62D-05 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-9.772979029947D+02 DE= 2.23D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-9.772976360484D+02 DE= 4.90D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.772970839821D+02 DE= 1.04D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-9.772959539992D+02 DE= 2.17D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-9.772936571123D+02 DE= 4.47D-03 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-9.772890103276D+02 DE= 9.12D-03 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-9.772796404639D+02 DE= 1.85D-02 Reject polynomial minimum 9.999D-01. ILin=15 X=9.051D+01 Y=-9.772607928269D+02 DE= 3.73D-02 No minimum found in polynomial. ILin=16 X=1.280D+02 Y=-9.772229599461D+02 DE= 7.52D-02 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.298130937472 Delta-E= -0.000004649910 Grad=1.094D-05 QCNR: CnvC1=1.09D-10 CnvC2=1.09D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.46D-08 Max=3.34D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-08 Max=3.01D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-09 Max=1.82D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.21D-09 Max=1.27D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-09 Max=6.18D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.15D-09 Max=4.39D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.85D-10 Max=1.20D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-10 Max=7.39D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.73D-10 Max=3.57D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.73D-11 Max=1.93D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.08D-11 Max=7.11D-10 Linear equations converged to 1.094D-10 1.094D-09 after 10 iterations. Angle between quadratic step and gradient= 55.40 degrees. ILin= 1 X=0.000D+00 Y=-9.772981309375D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981309375D+02 DE=-1.82D-11 Iteration 4 EE= -977.298130937490 Delta-E= -0.000000000018 Grad=1.383D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298130937 a.u. after 4 cycles Convg = 0.1383D-06 50 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 21:52:11 2008, MaxMem= 62914560 cpu: 953.4 (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= 3240 NPrTT= 20363 LenC2= 2255 LenP2D= 9801. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 21:52:22 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 21:52:23 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 Sun Jun 1 21:53:19 2008, MaxMem= 62914560 cpu: 55.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.54899127D+01 5.10452814D-01-8.47905781D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384937 0.000171865 0.000311235 2 6 0.000691572 0.000950717 0.001634944 3 6 -0.001374229 -0.000304211 -0.000359024 4 6 0.000158968 -0.000329234 -0.000898990 5 6 0.000457318 -0.000299073 -0.000256547 6 7 0.001101349 0.000001997 0.000014907 7 1 -0.000196753 0.000004564 -0.000191005 8 1 -0.000229487 -0.000338516 0.000357138 9 1 -0.000612825 -0.000291335 -0.000481667 10 1 0.000006135 0.000313340 -0.000202655 11 1 0.000302104 0.000120790 0.000062077 12 47 -0.000585784 -0.000227642 -0.001003949 13 47 -0.000165397 -0.000176758 0.000541510 14 47 0.000898294 0.000056754 -0.000277664 15 47 -0.000262499 0.000337121 0.000819282 16 47 0.000196170 0.000009622 -0.000069590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634944 RMS 0.000536380 Leave Link 716 at Sun Jun 1 21:53:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001315123 RMS 0.000416366 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.00001 0.00237 0.00278 0.00382 0.01072 Eigenvalues --- 0.01539 0.01784 0.01963 0.01983 0.01985 Eigenvalues --- 0.02048 0.02162 0.02188 0.02885 0.05401 Eigenvalues --- 0.07477 0.08307 0.08747 0.08827 0.11274 Eigenvalues --- 0.15671 0.15999 0.16000 0.16002 0.16720 Eigenvalues --- 0.20366 0.21918 0.21992 0.22981 0.25002 Eigenvalues --- 0.25220 0.35127 0.35143 0.35180 0.35231 Eigenvalues --- 0.35384 0.40575 0.42301 0.44169 0.46856 Eigenvalues --- 0.51786 0.569191000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.44006973D-05. Quartic linear search produced a step of -0.06836. Iteration 1 RMS(Cart)= 0.03038675 RMS(Int)= 0.00015086 Iteration 2 RMS(Cart)= 0.00016844 RMS(Int)= 0.00005159 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66164 -0.00004 0.00001 0.00003 0.00004 2.66169 R2 2.56546 0.00132 0.00003 0.00111 0.00114 2.56660 R3 2.05440 -0.00003 0.00000 -0.00005 -0.00005 2.05435 R4 2.66361 -0.00116 -0.00004 -0.00124 -0.00129 2.66232 R5 2.05177 0.00022 0.00001 0.00029 0.00030 2.05207 R6 2.65905 0.00108 0.00003 0.00102 0.00105 2.66010 R7 2.05469 -0.00019 -0.00001 -0.00025 -0.00026 2.05444 R8 2.66296 -0.00049 -0.00002 -0.00048 -0.00050 2.66246 R9 2.05335 -0.00012 0.00000 -0.00013 -0.00014 2.05321 R10 2.56644 -0.00028 0.00000 -0.00025 -0.00025 2.56618 R11 2.05480 0.00021 0.00001 0.00026 0.00027 2.05507 R12 19.34206 -0.00008 0.03883 -0.16515 -0.12628 19.21577 R13 20.46767 0.00001 0.04276 -0.16201 -0.11929 20.34838 R14 5.10085 -0.00121 -0.00036 -0.00734 -0.00769 5.09315 R15 5.25026 -0.00041 -0.00013 -0.00326 -0.00336 5.24690 R16 5.63186 -0.00070 -0.00127 -0.00365 -0.00490 5.62697 R17 5.21103 0.00095 0.00052 0.00625 0.00672 5.21776 R18 5.07873 -0.00021 -0.00006 -0.00133 -0.00139 5.07734 A1 2.14690 0.00029 0.00003 0.00071 0.00073 2.14763 A2 2.11347 -0.00059 -0.00006 -0.00158 -0.00165 2.11182 A3 2.02281 0.00030 0.00003 0.00091 0.00092 2.02373 A4 2.07254 -0.00056 -0.00004 -0.00114 -0.00118 2.07137 A5 2.10141 0.00002 -0.00001 -0.00035 -0.00037 2.10104 A6 2.10917 0.00054 0.00005 0.00155 0.00159 2.11076 A7 2.07227 0.00033 0.00002 0.00050 0.00052 2.07279 A8 2.10458 -0.00037 -0.00001 -0.00079 -0.00080 2.10377 A9 2.10633 0.00003 0.00000 0.00029 0.00029 2.10662 A10 2.06803 0.00049 0.00003 0.00094 0.00097 2.06899 A11 2.11615 -0.00005 0.00000 0.00007 0.00007 2.11622 A12 2.09899 -0.00045 -0.00003 -0.00099 -0.00102 2.09797 A13 2.15184 -0.00074 -0.00004 -0.00143 -0.00148 2.15037 A14 2.11038 0.00016 0.00000 0.00012 0.00012 2.11050 A15 2.02095 0.00058 0.00004 0.00132 0.00136 2.02231 A16 2.05477 0.00018 0.00001 0.00042 0.00044 2.05520 A17 2.87971 0.00034 -0.00019 0.00171 0.00154 2.88125 A18 1.63329 -0.00031 0.00016 -0.00147 -0.00122 1.63207 A19 2.62676 0.00005 0.00026 0.00094 0.00130 2.62806 A20 2.85004 -0.00006 -0.00030 0.00066 0.00001 2.85005 A21 2.43135 -0.00002 0.00017 0.00059 0.00061 2.43197 A22 2.43560 -0.00002 0.00001 0.00009 0.00009 2.43569 A23 2.83937 0.00011 -0.00008 0.00071 0.00062 2.83998 A24 3.12491 0.00019 -0.00069 0.00415 0.00345 3.12837 A25 3.16223 0.00045 -0.00032 -0.00195 -0.00231 3.15992 D1 0.00628 -0.00014 -0.00009 0.00055 0.00047 0.00675 D2 3.13543 0.00013 0.00009 0.00618 0.00627 -3.14149 D3 -3.13047 -0.00032 -0.00020 -0.00868 -0.00887 -3.13934 D4 -0.00133 -0.00005 -0.00002 -0.00305 -0.00307 -0.00439 D5 -0.00186 0.00004 0.00002 -0.00141 -0.00139 -0.00325 D6 3.13512 0.00021 0.00013 0.00737 0.00751 -3.14055 D7 -0.00652 0.00016 0.00009 0.00145 0.00154 -0.00498 D8 3.13720 0.00008 0.00007 0.00066 0.00073 3.13792 D9 -3.13561 -0.00011 -0.00009 -0.00419 -0.00428 -3.13989 D10 0.00811 -0.00019 -0.00011 -0.00498 -0.00510 0.00301 D11 0.33778 -0.00014 -0.00233 0.00136 -0.00097 0.33681 D12 -2.81652 0.00013 -0.00215 0.00709 0.00495 -2.81158 D13 0.00276 -0.00008 -0.00004 -0.00251 -0.00255 0.00022 D14 -3.13306 -0.00023 -0.00012 -0.00496 -0.00508 -3.13814 D15 -3.14096 0.00000 -0.00001 -0.00172 -0.00173 3.14050 D16 0.00640 -0.00015 -0.00009 -0.00417 -0.00427 0.00214 D17 0.00174 -0.00002 -0.00003 0.00172 0.00169 0.00343 D18 -3.13730 -0.00013 -0.00009 -0.00391 -0.00400 -3.14130 D19 3.13762 0.00013 0.00005 0.00416 0.00420 -3.14136 D20 -0.00141 0.00002 -0.00001 -0.00148 -0.00149 -0.00290 D21 -0.00223 0.00004 0.00004 0.00025 0.00028 -0.00195 D22 3.13692 0.00015 0.00010 0.00561 0.00571 -3.14055 D23 0.13659 -0.00048 -0.00008 -0.02716 -0.02728 0.10931 D24 0.03559 0.00027 -0.00256 -0.02055 -0.02305 0.01253 D25 -3.01670 0.00036 0.00284 -0.00457 -0.00168 -3.01838 D26 0.07928 -0.00029 -0.00114 -0.01920 -0.02038 0.05889 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.085267 0.001800 NO RMS Displacement 0.030357 0.001200 NO Predicted change in Energy=-3.399454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:53:22 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 -0.476596 0.127826 0.096668 2 6 0 -0.513097 0.023832 1.500854 3 6 0 0.702143 -0.111572 2.200634 4 6 0 1.904711 -0.143813 1.469669 5 6 0 1.842414 -0.038832 0.066055 6 7 0 0.677507 0.096138 -0.618668 7 1 0 0.709354 -0.190817 3.284879 8 1 0 -1.391363 0.235698 -0.480724 9 1 0 -1.461242 0.054263 2.029343 10 1 0 2.864440 -0.250072 1.967803 11 1 0 2.747400 -0.059600 -0.536622 12 47 0 -10.395017 0.458597 6.869131 13 47 0 -11.874524 -0.298151 4.747248 14 47 0 -12.668464 -1.236018 2.257422 15 47 0 -14.729644 -0.739800 4.026342 16 47 0 -17.174445 -0.495796 5.113716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408505 0.000000 3 C 2.423512 1.408842 0.000000 4 C 2.762162 2.423814 1.407664 0.000000 5 C 2.325192 2.758806 2.421144 1.408913 0.000000 6 N 1.358184 2.432107 2.827051 2.434083 1.357965 7 H 3.416533 2.173294 1.087161 2.173953 3.415809 8 H 1.087114 2.177818 3.419509 3.848657 3.291147 9 H 2.170293 1.085911 2.176482 3.417909 3.844126 10 H 3.847918 3.420647 2.179202 1.086512 2.169287 11 H 3.290947 3.845661 3.417359 2.177710 1.087497 12 Ag 12.014605 11.254321 12.052672 13.446203 14.010139 13 Ag 12.317553 11.820523 12.833262 14.164521 14.496041 14 Ag 12.456748 12.243878 13.417926 14.635262 14.724161 15 Ag 14.810284 14.459302 15.552104 16.840236 17.053104 16 Ag 17.446428 17.056473 18.116458 19.427227 19.680666 6 7 8 9 10 6 N 0.000000 7 H 3.914210 0.000000 8 H 2.078155 4.332977 0.000000 9 H 3.404110 2.519508 2.517585 0.000000 10 H 3.404757 2.526379 4.933874 4.336811 0.000000 11 H 2.077364 4.332979 4.149660 4.930497 2.514383 12 Ag 13.371586 11.686559 11.624794 10.168548 14.154095 13 Ag 13.656574 12.669019 11.726609 10.767900 14.998823 14 Ag 13.717197 13.457865 11.697710 11.283558 15.566858 15 Ag 16.113821 15.466539 14.112937 13.441319 17.720869 16 Ag 18.759073 17.979653 16.761221 16.022505 20.285809 11 12 13 14 15 11 H 0.000000 12 Ag 15.094264 0.000000 13 Ag 15.549175 2.695180 0.000000 14 Ag 15.711126 5.413700 2.776539 0.000000 15 Ag 18.075684 5.320395 2.977662 2.761118 0.000000 16 Ag 20.712230 7.067743 5.316251 5.386112 2.686814 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2889633 0.0290004 0.0264129 Leave Link 202 at Sun Jun 1 21:53:25 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 864.5934782837 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 21:53:25 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2260 LenP2D= 9823. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1039 NPtTot= 185420 NUsed= 190129 NTot= 190145 NSgBfM= 141 141 141 141. Leave Link 302 at Sun Jun 1 21:53:31 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:53:32 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= 7711.19092288070 Leave Link 401 at Sun Jun 1 21:53:53 2008, MaxMem= 62914560 cpu: 19.9 (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= 190129 LGW= 190128. 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= -977.298032434261 Grad=9.623D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.38D-04 Max=3.51D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-05 Max=4.46D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.02D-05 Max=3.77D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.09D-06 Max=1.96D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-06 Max=1.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-06 Max=7.01D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-06 Max=2.70D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.66D-07 Max=1.35D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.42D-07 Max=1.02D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=4.93D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.11D-08 Max=1.42D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.63D-08 Max=7.62D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.60D-08 Max=3.75D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.61D-09 Max=1.96D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.28D-09 Max=1.51D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.54D-09 Max=9.34D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 33.92 degrees. ILin= 1 X=0.000D+00 Y=-9.772980324343D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981826048D+02 DE=-1.50D-04 ILin= 3 X=1.414D+00 Y=-9.772981568321D+02 DE=-1.24D-04 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.298182604783 Delta-E= -0.000150170521 Grad=2.585D-05 QCNR: CnvC1=2.58D-10 CnvC2=2.58D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.96D-07 Max=6.10D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-07 Max=9.52D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-07 Max=2.53D-06 LinEq1: Iter= 3 NonCon= 1 RMS=5.66D-08 Max=2.62D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.31D-08 Max=8.33D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.11D-08 Max=4.36D-07 LinEq1: Iter= 6 NonCon= 1 RMS=9.31D-09 Max=1.65D-07 LinEq1: Iter= 7 NonCon= 1 RMS=6.64D-09 Max=2.23D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.37D-09 Max=5.00D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.00D-10 Max=1.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.96D-10 Max=1.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.45D-10 Max=6.90D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-10 Max=4.10D-09 LinEq1: Iter= 13 NonCon= 0 RMS=7.58D-11 Max=2.35D-09 Linear equations converged to 2.585D-10 2.585D-09 after 13 iterations. Angle between quadratic step and gradient= 44.31 degrees. ILin= 1 X=0.000D+00 Y=-9.772981826048D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772981826051D+02 DE=-3.16D-10 Iteration 3 EE= -977.298182605099 Delta-E= -0.000000000316 Grad=3.334D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298182605 a.u. after 3 cycles Convg = 0.3334D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 22:04:09 2008, MaxMem= 62914560 cpu: 613.4 (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= 3240 NPrTT= 20363 LenC2= 2260 LenP2D= 9823. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 22:04:19 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 22:04:20 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 Sun Jun 1 22:05:16 2008, MaxMem= 62914560 cpu: 55.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.54039329D+01 5.26543295D-01-8.45750450D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161442 -0.000600378 -0.000034561 2 6 0.000494347 0.000628831 0.001112102 3 6 -0.000689281 -0.000168390 -0.000204824 4 6 0.000073968 -0.000252761 -0.000448391 5 6 0.000220983 0.000323307 -0.000017702 6 7 0.000444425 0.000098658 -0.000016181 7 1 -0.000063066 -0.000005026 -0.000086832 8 1 -0.000102904 0.000063414 0.000193138 9 1 -0.000433205 -0.000086864 -0.000452121 10 1 0.000002689 0.000108717 -0.000084728 11 1 0.000131144 -0.000108939 0.000030671 12 47 -0.000407906 -0.000177618 -0.000714677 13 47 -0.000254980 -0.000124713 0.000346512 14 47 0.000695019 0.000022759 -0.000219127 15 47 -0.000088453 0.000265760 0.000643595 16 47 0.000138662 0.000013243 -0.000046876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112102 RMS 0.000350850 Leave Link 716 at Sun Jun 1 22:05:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000864153 RMS 0.000241782 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.52D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00001 0.00200 0.00276 0.00334 0.01062 Eigenvalues --- 0.01408 0.01792 0.01964 0.01982 0.01989 Eigenvalues --- 0.02048 0.02183 0.02285 0.03717 0.04424 Eigenvalues --- 0.06924 0.07515 0.08348 0.08780 0.10348 Eigenvalues --- 0.15648 0.15991 0.16000 0.16000 0.16377 Eigenvalues --- 0.20372 0.21338 0.21981 0.22759 0.24325 Eigenvalues --- 0.25006 0.35126 0.35143 0.35169 0.35229 Eigenvalues --- 0.35348 0.40609 0.42252 0.44134 0.45588 Eigenvalues --- 0.51728 0.550121000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.68139753D-05. Quartic linear search produced a step of 1.28622. Iteration 1 RMS(Cart)= 0.05395123 RMS(Int)= 0.03027419 Iteration 2 RMS(Cart)= 0.03918827 RMS(Int)= 0.00028880 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00028877 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 0.00008 0.00006 0.00063 0.00069 2.66238 R2 2.56660 0.00055 0.00146 0.00002 0.00148 2.56808 R3 2.05435 -0.00001 -0.00006 0.00002 -0.00005 2.05430 R4 2.66232 -0.00058 -0.00166 -0.00067 -0.00233 2.66000 R5 2.05207 0.00009 0.00039 -0.00001 0.00038 2.05246 R6 2.66010 0.00048 0.00136 0.00008 0.00144 2.66154 R7 2.05444 -0.00009 -0.00033 -0.00007 -0.00040 2.05404 R8 2.66246 -0.00026 -0.00064 -0.00026 -0.00091 2.66155 R9 2.05321 -0.00005 -0.00018 0.00004 -0.00014 2.05307 R10 2.56618 -0.00009 -0.00032 0.00003 -0.00030 2.56588 R11 2.05507 0.00009 0.00035 0.00003 0.00037 2.05545 R12 19.21577 -0.00005 -0.16243 -0.21838 -0.38070 18.83507 R13 20.34838 -0.00002 -0.15344 -0.22069 -0.37424 19.97414 R14 5.09315 -0.00086 -0.00990 -0.01085 -0.02074 5.07242 R15 5.24690 -0.00030 -0.00433 -0.00474 -0.00893 5.23796 R16 5.62697 -0.00063 -0.00630 -0.01253 -0.01866 5.60831 R17 5.21776 0.00072 0.00865 0.01073 0.01907 5.23683 R18 5.07734 -0.00014 -0.00179 -0.00185 -0.00364 5.07370 A1 2.14763 0.00014 0.00094 0.00036 0.00129 2.14891 A2 2.11182 -0.00029 -0.00212 -0.00073 -0.00287 2.10895 A3 2.02373 0.00015 0.00118 0.00042 0.00159 2.02532 A4 2.07137 -0.00025 -0.00151 -0.00020 -0.00173 2.06964 A5 2.10104 -0.00004 -0.00047 -0.00100 -0.00149 2.09955 A6 2.11076 0.00029 0.00205 0.00120 0.00324 2.11400 A7 2.07279 0.00014 0.00067 -0.00002 0.00065 2.07344 A8 2.10377 -0.00014 -0.00104 0.00030 -0.00073 2.10304 A9 2.10662 -0.00001 0.00037 -0.00028 0.00008 2.10670 A10 2.06899 0.00023 0.00124 0.00025 0.00149 2.07048 A11 2.11622 -0.00003 0.00008 -0.00016 -0.00008 2.11614 A12 2.09797 -0.00020 -0.00132 -0.00008 -0.00141 2.09656 A13 2.15037 -0.00030 -0.00190 0.00010 -0.00180 2.14857 A14 2.11050 0.00004 0.00015 -0.00041 -0.00027 2.11024 A15 2.02231 0.00026 0.00174 0.00034 0.00207 2.02438 A16 2.05520 0.00003 0.00056 -0.00044 0.00013 2.05533 A17 2.88125 0.00035 0.00198 0.00252 0.00453 2.88578 A18 1.63207 -0.00022 -0.00156 -0.00179 -0.00295 1.62912 A19 2.62806 0.00005 0.00167 0.00062 0.00246 2.63052 A20 2.85005 -0.00013 0.00001 -0.00132 -0.00320 2.84685 A21 2.43197 -0.00003 0.00079 -0.00072 -0.00126 2.43071 A22 2.43569 -0.00004 0.00012 -0.00019 -0.00011 2.43558 A23 2.83998 0.00008 0.00079 0.00069 0.00145 2.84144 A24 3.12837 0.00025 0.00444 0.00540 0.00988 3.13825 A25 3.15992 0.00033 -0.00296 -0.00086 -0.00392 3.15600 D1 0.00675 -0.00023 0.00060 -0.00903 -0.00843 -0.00168 D2 -3.14149 -0.00008 0.00807 -0.00851 -0.00046 3.14124 D3 -3.13934 -0.00004 -0.01141 0.00665 -0.00475 3.13910 D4 -0.00439 0.00010 -0.00394 0.00717 0.00322 -0.00117 D5 -0.00325 0.00012 -0.00178 0.00569 0.00390 0.00066 D6 -3.14055 -0.00006 0.00966 -0.00926 0.00040 -3.14015 D7 -0.00498 0.00015 0.00198 0.00382 0.00580 0.00082 D8 3.13792 0.00010 0.00094 0.00420 0.00514 -3.14012 D9 -3.13989 0.00001 -0.00551 0.00330 -0.00222 3.14108 D10 0.00301 -0.00004 -0.00655 0.00368 -0.00288 0.00013 D11 0.33681 -0.00008 -0.00124 0.00117 -0.00008 0.33673 D12 -2.81158 0.00007 0.00637 0.00170 0.00807 -2.80351 D13 0.00022 0.00002 -0.00327 0.00397 0.00069 0.00091 D14 -3.13814 -0.00008 -0.00654 0.00211 -0.00443 3.14061 D15 3.14050 0.00007 -0.00223 0.00359 0.00136 -3.14133 D16 0.00214 -0.00003 -0.00549 0.00173 -0.00377 -0.00163 D17 0.00343 -0.00013 0.00217 -0.00763 -0.00546 -0.00203 D18 -3.14130 0.00001 -0.00515 0.00355 -0.00160 3.14029 D19 -3.14136 -0.00003 0.00541 -0.00579 -0.00039 3.14144 D20 -0.00290 0.00010 -0.00192 0.00539 0.00347 0.00057 D21 -0.00195 0.00006 0.00036 0.00282 0.00319 0.00124 D22 -3.14055 -0.00007 0.00734 -0.00784 -0.00049 -3.14105 D23 0.10931 -0.00026 -0.03509 -0.01889 -0.05399 0.05532 D24 0.01253 0.00010 -0.02965 -0.04865 -0.07823 -0.06570 D25 -3.01838 0.00022 -0.00216 0.03659 0.03448 -2.98390 D26 0.05889 -0.00016 -0.02622 -0.01949 -0.04576 0.01314 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.266078 0.001800 NO RMS Displacement 0.089677 0.001200 NO Predicted change in Energy=-6.530877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 22:05:20 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 -0.536879 0.102449 0.109336 2 6 0 -0.575602 0.023695 1.515469 3 6 0 0.638966 -0.094823 2.216998 4 6 0 1.843297 -0.128991 1.487560 5 6 0 1.784302 -0.041948 0.083058 6 7 0 0.619017 0.071398 -0.604622 7 1 0 0.645237 -0.159294 3.302018 8 1 0 -1.452880 0.192346 -0.469131 9 1 0 -1.526253 0.053190 2.039907 10 1 0 2.803195 -0.218612 1.988468 11 1 0 2.691480 -0.063486 -0.516647 12 47 0 -10.260582 0.407094 6.828347 13 47 0 -11.742642 -0.346103 4.720939 14 47 0 -12.536863 -1.195737 2.204936 15 47 0 -14.596573 -0.716391 3.995864 16 47 0 -17.033643 -0.452900 5.091253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408869 0.000000 3 C 2.421522 1.407610 0.000000 4 C 2.760128 2.423874 1.408425 0.000000 5 C 2.325817 2.761388 2.422456 1.408433 0.000000 6 N 1.358968 2.433963 2.826582 2.432333 1.357807 7 H 3.414546 2.171564 1.086951 2.174517 3.416569 8 H 1.087089 2.176395 3.416662 3.846645 3.292287 9 H 2.169883 1.086113 2.177485 3.419378 3.846828 10 H 3.845818 3.420338 2.179779 1.086437 2.167935 11 H 3.292672 3.848496 3.418569 2.177280 1.087695 12 Ag 11.823211 11.053167 11.845531 13.240668 13.812307 13 Ag 12.125890 11.623879 12.634756 13.967091 14.303170 14 Ag 12.250569 12.043012 13.221748 14.437506 14.523408 15 Ag 14.609948 14.257899 15.351623 16.640491 16.855207 16 Ag 17.241552 16.848752 17.908396 19.220571 19.477319 6 7 8 9 10 6 N 0.000000 7 H 3.913533 0.000000 8 H 2.079842 4.329816 0.000000 9 H 3.405297 2.520603 2.513965 0.000000 10 H 3.402772 2.526997 4.931821 4.338276 0.000000 11 H 2.078710 4.333415 4.152520 4.933442 2.512398 12 Ag 13.180569 11.475743 11.440058 9.967092 13.945545 13 Ag 13.466496 12.470276 11.537155 10.569862 14.800812 14 Ag 13.512084 13.268216 11.486169 11.082445 15.372671 15 Ag 15.915377 15.267761 13.911098 13.238251 17.522253 16 Ag 18.556246 17.771616 16.555796 15.812842 20.079400 11 12 13 14 15 11 H 0.000000 12 Ag 14.897191 0.000000 13 Ag 15.357606 2.684208 0.000000 14 Ag 15.511010 5.396892 2.771811 0.000000 15 Ag 17.879200 5.299622 2.967788 2.771209 0.000000 16 Ag 20.510500 7.044958 5.305019 5.394781 2.684886 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2912301 0.0296929 0.0270043 Leave Link 202 at Sun Jun 1 22:05:22 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 867.4877529060 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 22:05:23 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= 3240 NPrTT= 20363 LenC2= 2277 LenP2D= 9867. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1038 NPtTot= 185118 NUsed= 189822 NTot= 189838 NSgBfM= 144 144 144 144. Leave Link 302 at Sun Jun 1 22:05:29 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 22:05:30 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= 7708.48497639260 Leave Link 401 at Sun Jun 1 22:05:51 2008, MaxMem= 62914560 cpu: 19.9 (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= 189822 LGW= 189821. 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= -977.297658411595 Grad=1.952D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772976584116D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772979362830D+02 DE=-2.78D-04 ILin= 3 X=4.243D-01 Y=-9.772980259374D+02 DE=-3.68D-04 ILin= 4 X=6.000D-01 Y=-9.772981272822D+02 DE=-4.69D-04 ILin= 5 X=8.485D-01 Y=-9.772982197114D+02 DE=-5.61D-04 ILin= 6 X=1.200D+00 Y=-9.772982486302D+02 DE=-5.90D-04 ILin= 7 X=1.697D+00 Y=-9.772980859188D+02 DE=-4.28D-04 An expanding polynomial of degree 7 produced 1.1095 Iteration 2 EE= -977.298252585088 Delta-E= -0.000594173493 Grad=2.146D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.21D-05 Max=8.41D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.36D-05 Max=1.10D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.50D-05 Max=4.02D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.32D-06 Max=1.94D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.11D-06 Max=1.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-06 Max=8.38D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=3.83D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.51D-07 Max=1.89D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.52D-07 Max=1.23D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-07 Max=4.93D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.80D-08 Max=1.96D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.70D-08 Max=1.14D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.73D-08 Max=7.80D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.39D-08 Max=3.63D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.14D-09 Max=2.12D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.64D-09 Max=6.65D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.56 degrees. ILin= 1 X=0.000D+00 Y=-9.772982525851D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772982570484D+02 DE=-4.46D-06 ILin= 3 X=1.414D+00 Y=-9.772982562828D+02 DE=-3.70D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.298257048373 Delta-E= -0.000004463285 Grad=1.172D-05 QCNR: CnvC1=1.17D-10 CnvC2=1.17D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.63D-08 Max=2.76D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-08 Max=2.76D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.14D-09 Max=8.43D-08 LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-09 Max=6.98D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-09 Max=5.72D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-09 Max=3.26D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.29D-10 Max=1.20D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.16D-10 Max=7.67D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.75D-10 Max=5.02D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.64D-11 Max=1.81D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.70D-11 Max=8.59D-10 Linear equations converged to 1.172D-10 1.172D-09 after 10 iterations. Angle between quadratic step and gradient= 56.38 degrees. ILin= 1 X=0.000D+00 Y=-9.772982570484D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772982570484D+02 DE=-1.93D-11 Iteration 4 EE= -977.298257048392 Delta-E= -0.000000000019 Grad=1.548D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298257048 a.u. after 4 cycles Convg = 0.1548D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 22:17:34 2008, MaxMem= 62914560 cpu: 700.5 (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= 3240 NPrTT= 20363 LenC2= 2277 LenP2D= 9867. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 22:17:45 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 22:17:45 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 Sun Jun 1 22:18:42 2008, MaxMem= 62914560 cpu: 56.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.51355061D+01 5.49003844D-01-8.38681748D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184893 -0.000020543 -0.000194129 2 6 0.000035100 -0.000111597 -0.000034501 3 6 0.000364385 -0.000072966 0.000132905 4 6 0.000020240 0.000184781 0.000228220 5 6 -0.000071169 -0.000061058 0.000176399 6 7 -0.000507750 0.000061387 0.000004112 7 1 0.000090314 0.000019086 0.000077004 8 1 0.000054138 0.000053638 -0.000113128 9 1 -0.000162361 0.000025246 -0.000339081 10 1 -0.000003444 -0.000073341 0.000070878 11 1 -0.000091357 -0.000004877 -0.000017647 12 47 0.000111202 -0.000014018 0.000092804 13 47 -0.000463467 -0.000035523 -0.000159261 14 47 0.000127597 -0.000064356 -0.000088771 15 47 0.000294384 0.000111609 0.000158134 16 47 0.000017293 0.000002533 0.000006064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507750 RMS 0.000160765 Leave Link 716 at Sun Jun 1 22:18:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000503821 RMS 0.000153488 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.14D+00 RLast= 5.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00173 0.00276 0.00332 0.01231 Eigenvalues --- 0.01359 0.01791 0.01966 0.01982 0.01998 Eigenvalues --- 0.02050 0.02184 0.02283 0.03698 0.03802 Eigenvalues --- 0.06982 0.07620 0.08482 0.08788 0.10497 Eigenvalues --- 0.15673 0.15995 0.16000 0.16001 0.16599 Eigenvalues --- 0.20370 0.20936 0.21981 0.22938 0.25006 Eigenvalues --- 0.25161 0.35126 0.35143 0.35179 0.35230 Eigenvalues --- 0.35404 0.40609 0.42314 0.44167 0.46450 Eigenvalues --- 0.51734 0.576221000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.20962092D-05. Quartic linear search produced a step of 0.44674. Iteration 1 RMS(Cart)= 0.04589339 RMS(Int)= 0.08376239 Iteration 2 RMS(Cart)= 0.04525983 RMS(Int)= 0.04975414 Iteration 3 RMS(Cart)= 0.04526443 RMS(Int)= 0.01590988 Iteration 4 RMS(Cart)= 0.02528862 RMS(Int)= 0.00011406 Iteration 5 RMS(Cart)= 0.00001575 RMS(Int)= 0.00011329 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66238 0.00004 0.00031 -0.00015 0.00016 2.66254 R2 2.56808 -0.00050 0.00066 -0.00062 0.00004 2.56812 R3 2.05430 0.00002 -0.00002 0.00002 0.00000 2.05430 R4 2.66000 0.00040 -0.00104 0.00083 -0.00021 2.65979 R5 2.05246 -0.00009 0.00017 -0.00021 -0.00004 2.05242 R6 2.66154 -0.00030 0.00064 -0.00038 0.00026 2.66180 R7 2.05404 0.00008 -0.00018 0.00017 -0.00001 2.05403 R8 2.66155 0.00011 -0.00041 0.00023 -0.00018 2.66137 R9 2.05307 0.00004 -0.00006 0.00006 -0.00001 2.05306 R10 2.56588 0.00020 -0.00013 0.00028 0.00015 2.56603 R11 2.05545 -0.00007 0.00017 -0.00010 0.00006 2.05551 R12 18.83507 -0.00002 -0.17007 -0.50001 -0.67003 18.16504 R13 19.97414 -0.00005 -0.16718 -0.54544 -0.71267 19.26148 R14 5.07242 0.00011 -0.00926 0.00342 -0.00585 5.06657 R15 5.23796 0.00001 -0.00399 0.00079 -0.00316 5.23480 R16 5.60831 -0.00043 -0.00834 0.00401 -0.00426 5.60404 R17 5.23683 0.00013 0.00852 -0.00178 0.00664 5.24347 R18 5.07370 -0.00001 -0.00163 0.00015 -0.00148 5.07222 A1 2.14891 -0.00011 0.00058 -0.00052 0.00005 2.14897 A2 2.10895 0.00018 -0.00128 0.00089 -0.00040 2.10856 A3 2.02532 -0.00007 0.00071 -0.00037 0.00034 2.02566 A4 2.06964 0.00020 -0.00077 0.00068 -0.00010 2.06954 A5 2.09955 -0.00003 -0.00066 0.00031 -0.00036 2.09919 A6 2.11400 -0.00016 0.00145 -0.00099 0.00045 2.11445 A7 2.07344 -0.00011 0.00029 -0.00024 0.00004 2.07349 A8 2.10304 0.00015 -0.00033 0.00037 0.00004 2.10308 A9 2.10670 -0.00003 0.00004 -0.00012 -0.00008 2.10661 A10 2.07048 -0.00017 0.00067 -0.00057 0.00009 2.07057 A11 2.11614 0.00002 -0.00004 0.00003 0.00000 2.11614 A12 2.09656 0.00015 -0.00063 0.00054 -0.00009 2.09648 A13 2.14857 0.00024 -0.00081 0.00069 -0.00012 2.14845 A14 2.11024 -0.00005 -0.00012 0.00002 -0.00010 2.11014 A15 2.02438 -0.00019 0.00093 -0.00071 0.00022 2.02460 A16 2.05533 -0.00004 0.00006 -0.00003 0.00003 2.05536 A17 2.88578 0.00038 0.00202 0.00336 0.00514 2.89091 A18 1.62912 -0.00005 -0.00132 -0.00179 -0.00289 1.62623 A19 2.63052 -0.00001 0.00110 -0.00309 -0.00194 2.62858 A20 2.84685 -0.00009 -0.00143 0.00267 0.00053 2.84738 A21 2.43071 0.00002 -0.00056 -0.00171 -0.00271 2.42800 A22 2.43558 -0.00005 -0.00005 -0.00049 -0.00057 2.43501 A23 2.84144 0.00003 0.00065 0.00087 0.00149 2.84292 A24 3.13825 0.00041 0.00441 0.01106 0.01559 3.15384 A25 3.15600 0.00004 -0.00175 0.00268 0.00114 3.15714 D1 -0.00168 0.00003 -0.00377 0.00271 -0.00105 -0.00273 D2 3.14124 -0.00002 -0.00021 0.00127 0.00106 -3.14089 D3 3.13910 0.00005 -0.00212 -0.00101 -0.00313 3.13596 D4 -0.00117 0.00000 0.00144 -0.00246 -0.00102 -0.00220 D5 0.00066 -0.00001 0.00174 -0.00153 0.00022 0.00088 D6 -3.14015 -0.00003 0.00018 0.00204 0.00221 -3.13794 D7 0.00082 -0.00001 0.00259 -0.00043 0.00217 0.00299 D8 -3.14012 -0.00003 0.00229 -0.00236 -0.00006 -3.14019 D9 3.14108 0.00004 -0.00099 0.00103 0.00004 3.14111 D10 0.00013 0.00002 -0.00129 -0.00090 -0.00219 -0.00206 D11 0.33673 0.00001 -0.00004 0.02041 0.02037 0.35710 D12 -2.80351 -0.00005 0.00361 0.01893 0.02253 -2.78097 D13 0.00091 -0.00002 0.00031 -0.00279 -0.00248 -0.00157 D14 3.14061 0.00003 -0.00198 -0.00054 -0.00252 3.13809 D15 -3.14133 0.00000 0.00061 -0.00085 -0.00025 -3.14158 D16 -0.00163 0.00005 -0.00168 0.00140 -0.00029 -0.00192 D17 -0.00203 0.00005 -0.00244 0.00416 0.00172 -0.00031 D18 3.14029 0.00003 -0.00071 -0.00014 -0.00085 3.13944 D19 3.14144 -0.00001 -0.00017 0.00193 0.00176 -3.13999 D20 0.00057 -0.00002 0.00155 -0.00236 -0.00081 -0.00024 D21 0.00124 -0.00003 0.00142 -0.00198 -0.00056 0.00068 D22 -3.14105 -0.00002 -0.00022 0.00212 0.00190 -3.13915 D23 0.05532 0.00024 -0.02412 0.00589 -0.01825 0.03707 D24 -0.06570 -0.00029 -0.03495 0.00061 -0.03441 -0.10011 D25 -2.98390 -0.00014 0.01540 -0.00284 0.01252 -2.97138 D26 0.01314 0.00013 -0.02044 0.01300 -0.00740 0.00574 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.485588 0.001800 NO RMS Displacement 0.159175 0.001200 NO Predicted change in Energy=-5.457499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 22:18:46 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 -0.647154 0.102554 0.132322 2 6 0 -0.691916 0.024854 1.538420 3 6 0 0.519302 -0.097694 2.244809 4 6 0 1.726725 -0.134132 1.520344 5 6 0 1.673815 -0.048286 0.115621 6 7 0 0.511587 0.067953 -0.576889 7 1 0 0.521054 -0.161434 3.329883 8 1 0 -1.560861 0.192546 -0.449747 9 1 0 -1.644883 0.056271 2.058484 10 1 0 2.684409 -0.224547 2.025324 11 1 0 2.583637 -0.070801 -0.480088 12 47 0 -10.016729 0.406714 6.769115 13 47 0 -11.491528 -0.347402 4.660882 14 47 0 -12.279901 -1.201867 2.146521 15 47 0 -14.344119 -0.702705 3.932277 16 47 0 -16.779865 -0.430140 5.026472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408954 0.000000 3 C 2.421429 1.407499 0.000000 4 C 2.760059 2.423929 1.408563 0.000000 5 C 2.325925 2.761592 2.422557 1.408338 0.000000 6 N 1.358992 2.434094 2.826567 2.432239 1.357886 7 H 3.414497 2.171483 1.086946 2.174585 3.416598 8 H 1.087090 2.176234 3.416423 3.846583 3.292533 9 H 2.169725 1.086094 2.177641 3.419589 3.847000 10 H 3.845746 3.420358 2.179898 1.086434 2.167795 11 H 3.292887 3.848737 3.418664 2.177162 1.087728 12 Ag 11.486012 10.698510 11.477444 12.874425 13.459005 13 Ag 11.760560 11.248109 12.253971 13.587887 13.931085 14 Ag 11.877681 11.668591 12.847118 14.061214 14.147844 15 Ag 14.237098 13.879572 14.971134 16.260772 16.479361 16 Ag 16.867153 16.468018 17.524536 18.838111 19.099753 6 7 8 9 10 6 N 0.000000 7 H 3.913512 0.000000 8 H 2.080080 4.329581 0.000000 9 H 3.405245 2.520939 2.513335 0.000000 10 H 3.402679 2.527047 4.931760 4.338517 0.000000 11 H 2.078945 4.333398 4.152967 4.933647 2.512146 12 Ag 12.842273 11.099368 11.120231 9.612526 13.572802 13 Ag 13.102731 12.087525 11.181602 10.192735 14.419378 14 Ag 13.139694 12.897569 11.116780 10.709541 14.996680 15 Ag 15.544082 14.887216 13.543090 12.859150 17.141641 16 Ag 18.183511 17.385983 16.186253 15.430918 19.695358 11 12 13 14 15 11 H 0.000000 12 Ag 14.544696 0.000000 13 Ag 14.987206 2.681113 0.000000 14 Ag 15.136153 5.392389 2.770137 0.000000 15 Ag 17.504776 5.291953 2.965532 2.774723 0.000000 16 Ag 20.134461 7.033999 5.301604 5.398089 2.684104 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2913920 0.0310390 0.0281195 Leave Link 202 at Sun Jun 1 22:18:48 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 871.8111200833 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 22:18:49 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2312 LenP2D= 9964. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1038 NPtTot= 184670 NUsed= 189374 NTot= 189390 NSgBfM= 149 149 149 149. Leave Link 302 at Sun Jun 1 22:18:55 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 22:18:56 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= 7705.12693722104 Leave Link 401 at Sun Jun 1 22:19:17 2008, MaxMem= 62914560 cpu: 20.0 (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= 189374 LGW= 189373. 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= -977.298272005150 Grad=6.792D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.82D-05 Max=1.10D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-05 Max=4.81D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.82D-06 Max=1.80D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.34D-06 Max=1.66D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.60D-06 Max=1.05D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-06 Max=5.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.40D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.97D-07 Max=8.22D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-07 Max=5.55D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.91D-08 Max=1.38D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.16D-08 Max=1.08D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-08 Max=4.82D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.07D-08 Max=1.99D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.70D-09 Max=8.72D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 32.98 degrees. ILin= 1 X=0.000D+00 Y=-9.772982720052D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983234235D+02 DE=-5.14D-05 ILin= 3 X=1.414D+00 Y=-9.772983146008D+02 DE=-4.26D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.298323423453 Delta-E= -0.000051418302 Grad=1.492D-05 QCNR: CnvC1=1.49D-10 CnvC2=1.49D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.29D-08 Max=8.20D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.02D-08 Max=1.35D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-08 Max=1.08D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.80D-09 Max=1.47D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.52D-09 Max=1.44D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.09D-09 Max=9.97D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-09 Max=5.59D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.20D-09 Max=5.21D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-10 Max=1.14D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-10 Max=4.45D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-10 Max=3.09D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.81D-11 Max=1.91D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.58D-11 Max=1.09D-09 Linear equations converged to 1.492D-10 1.492D-09 after 12 iterations. Angle between quadratic step and gradient= 55.32 degrees. ILin= 1 X=0.000D+00 Y=-9.772983234235D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983234235D+02 DE=-3.62D-11 Iteration 3 EE= -977.298323423489 Delta-E= -0.000000000036 Grad=1.829D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298323423 a.u. after 3 cycles Convg = 0.1829D-06 31 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 22:28:59 2008, MaxMem= 62914560 cpu: 579.7 (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= 3240 NPrTT= 20363 LenC2= 2312 LenP2D= 9964. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 22:29:10 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 22:29:10 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 Sun Jun 1 22:30:07 2008, MaxMem= 62914560 cpu: 56.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.46455693D+01 5.36009341D-01-8.26619573D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203287 -0.000156138 -0.000156000 2 6 -0.000016598 -0.000333387 -0.000164982 3 6 0.000497773 0.000201742 0.000164758 4 6 -0.000042525 0.000066986 0.000302781 5 6 -0.000120215 0.000248017 0.000168418 6 7 -0.000508588 -0.000023999 -0.000013253 7 1 0.000079244 -0.000013984 0.000078064 8 1 0.000088365 0.000170081 -0.000136319 9 1 -0.000144631 0.000062423 -0.000298655 10 1 -0.000006405 -0.000140976 0.000084067 11 1 -0.000126183 -0.000081244 -0.000036715 12 47 0.000275624 0.000060578 0.000313526 13 47 -0.000545455 -0.000062534 -0.000273476 14 47 -0.000060733 -0.000054621 -0.000061805 15 47 0.000456371 0.000042175 0.000011355 16 47 -0.000029330 0.000014881 0.000018234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545455 RMS 0.000204889 Leave Link 716 at Sun Jun 1 22:30:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557242 RMS 0.000173764 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.22D+00 RLast= 9.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.45070 0.00000 0.00155 0.00278 0.00330 Eigenvalues --- 0.01237 0.01382 0.01788 0.01966 0.01982 Eigenvalues --- 0.02030 0.02097 0.02184 0.02549 0.03359 Eigenvalues --- 0.05074 0.07367 0.08283 0.08775 0.10353 Eigenvalues --- 0.15443 0.15924 0.15999 0.16000 0.16296 Eigenvalues --- 0.19932 0.20375 0.21981 0.22747 0.23827 Eigenvalues --- 0.24991 0.35102 0.35142 0.35168 0.35222 Eigenvalues --- 0.35334 0.40580 0.42203 0.44011 0.44539 Eigenvalues --- 0.51125 0.543701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50703707D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.16017239 RMS(Int)= 0.05653326 Iteration 2 RMS(Cart)= 0.03772564 RMS(Int)= 0.02277735 Iteration 3 RMS(Cart)= 0.02271424 RMS(Int)= 0.00699999 Iteration 4 RMS(Cart)= 0.00074545 RMS(Int)= 0.00699799 Iteration 5 RMS(Cart)= 0.00015730 RMS(Int)= 0.00699793 Iteration 6 RMS(Cart)= 0.00003237 RMS(Int)= 0.00699793 Iteration 7 RMS(Cart)= 0.00000667 RMS(Int)= 0.00699793 Iteration 8 RMS(Cart)= 0.00000137 RMS(Int)= 0.00699793 Iteration 9 RMS(Cart)= 0.00000028 RMS(Int)= 0.00699793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00002 0.00000 -0.03180 -0.03128 2.63125 R2 2.56812 -0.00056 0.00000 -0.04291 -0.04186 2.52626 R3 2.05430 0.00001 0.00000 -0.00918 -0.00918 2.04512 R4 2.65979 0.00044 0.00000 0.04973 0.04917 2.70895 R5 2.05242 -0.00009 0.00000 -0.00063 -0.00057 2.05185 R6 2.66180 -0.00039 0.00000 -0.10471 -0.10550 2.55630 R7 2.05403 0.00008 0.00000 0.00122 0.00122 2.05525 R8 2.66137 0.00017 0.00000 0.06483 0.06416 2.72553 R9 2.05306 0.00004 0.00000 0.01094 0.01094 2.06401 R10 2.56603 0.00016 0.00000 -0.05639 -0.05591 2.51012 R11 2.05551 -0.00008 0.00000 -0.02056 -0.02056 2.03495 R12 18.16504 -0.00003 0.00000 -0.02057 -0.01719 18.14785 R13 19.26148 -0.00005 0.00000 -0.00026 -0.00352 19.25796 R14 5.06657 0.00039 0.00000 0.58835 0.58862 5.65519 R15 5.23480 0.00011 0.00000 0.21822 0.21546 5.45026 R16 5.60404 -0.00039 0.00000 0.11391 0.11761 5.72165 R17 5.24347 -0.00006 0.00000 -0.41620 -0.41746 4.82600 R18 5.07222 0.00004 0.00000 0.10219 0.10219 5.17441 A1 2.14897 -0.00011 0.00000 0.00267 0.00043 2.14939 A2 2.10856 0.00022 0.00000 0.06513 0.06001 2.16857 A3 2.02566 -0.00012 0.00000 -0.06740 -0.07172 1.95394 A4 2.06954 0.00022 0.00000 0.02877 0.02671 2.09625 A5 2.09919 0.00001 0.00000 0.09331 0.09101 2.19020 A6 2.11445 -0.00023 0.00000 -0.12175 -0.12264 1.99181 A7 2.07349 -0.00013 0.00000 -0.02180 -0.02674 2.04675 A8 2.10308 0.00015 0.00000 -0.01048 -0.01270 2.09038 A9 2.10661 -0.00002 0.00000 0.03250 0.02797 2.13458 A10 2.07057 -0.00020 0.00000 -0.02844 -0.02869 2.04188 A11 2.11614 0.00002 0.00000 -0.00809 -0.00806 2.10808 A12 2.09648 0.00018 0.00000 0.03651 0.03666 2.13313 A13 2.14845 0.00029 0.00000 0.05724 0.04911 2.19756 A14 2.11014 -0.00005 0.00000 0.02019 0.01210 2.12224 A15 2.02460 -0.00024 0.00000 -0.07706 -0.08412 1.94048 A16 2.05536 -0.00007 0.00000 -0.03823 -0.03584 2.01952 A17 2.89091 0.00038 0.00000 -0.01418 -0.01260 2.87832 A18 1.62623 -0.00003 0.00000 0.04670 0.05829 1.68452 A19 2.62858 -0.00004 0.00000 -0.05952 -0.05204 2.57654 A20 2.84738 -0.00007 0.00000 0.06615 0.03802 2.88540 A21 2.42800 0.00005 0.00000 0.05349 0.04827 2.47627 A22 2.43501 -0.00005 0.00000 -0.01390 -0.02971 2.40530 A23 2.84292 -0.00001 0.00000 -0.06071 -0.07918 2.76374 A24 3.15384 0.00042 0.00000 0.00876 0.01096 3.16480 A25 3.15714 0.00006 0.00000 0.04959 0.04560 3.20273 D1 -0.00273 0.00004 0.00000 0.03089 0.03025 0.02752 D2 -3.14089 -0.00006 0.00000 -0.07626 -0.08611 3.05618 D3 3.13596 0.00014 0.00000 0.20054 0.20710 -2.94012 D4 -0.00220 0.00004 0.00000 0.09339 0.09074 0.08854 D5 0.00088 -0.00001 0.00000 -0.00255 -0.00223 -0.00135 D6 -3.13794 -0.00011 0.00000 -0.16495 -0.15987 2.98537 D7 0.00299 -0.00007 0.00000 -0.12700 -0.12845 -0.12546 D8 -3.14019 -0.00002 0.00000 0.03549 0.03156 -3.10863 D9 3.14111 0.00004 0.00000 -0.01843 -0.02428 3.11683 D10 -0.00206 0.00009 0.00000 0.14406 0.13573 0.13367 D11 0.35710 0.00003 0.00000 0.04470 0.04497 0.40206 D12 -2.78097 -0.00008 0.00000 -0.06556 -0.06557 -2.84655 D13 -0.00157 0.00006 0.00000 0.19317 0.18711 0.18554 D14 3.13809 0.00011 0.00000 0.17734 0.17499 -2.97011 D15 -3.14158 0.00001 0.00000 0.03038 0.02279 -3.11879 D16 -0.00192 0.00006 0.00000 0.01455 0.01067 0.00875 D17 -0.00031 -0.00003 0.00000 -0.17209 -0.17490 -0.17521 D18 3.13944 0.00006 0.00000 0.07249 0.07586 -3.06790 D19 -3.13999 -0.00008 0.00000 -0.15639 -0.16254 2.98065 D20 -0.00024 0.00002 0.00000 0.08819 0.08821 0.08797 D21 0.00068 0.00000 0.00000 0.07468 0.07507 0.07574 D22 -3.13915 -0.00009 0.00000 -0.15891 -0.15368 2.99036 D23 0.03707 0.00019 0.00000 -0.10947 -0.08954 -0.05246 D24 -0.10011 -0.00027 0.00000 0.08379 0.06623 -0.03387 D25 -2.97138 -0.00013 0.00000 0.03773 0.02477 -2.94661 D26 0.00574 0.00015 0.00000 0.03522 0.04177 0.04751 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.443437 0.001800 NO RMS Displacement 0.169344 0.001200 NO Predicted change in Energy=-2.232497D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 22:30:12 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572268 0.060693 0.017193 2 6 0 -0.705835 -0.035612 1.399821 3 6 0 0.459270 -0.065003 2.234468 4 6 0 1.660947 -0.146594 1.618666 5 6 0 1.677710 0.040436 0.188651 6 7 0 0.611931 0.098889 -0.601968 7 1 0 0.349607 -0.171332 3.311282 8 1 0 -1.390155 0.267001 -0.660834 9 1 0 -1.642756 0.005753 1.947003 10 1 0 2.571563 -0.332717 2.192332 11 1 0 2.581766 -0.075092 -0.384883 12 47 0 -9.782867 0.633079 7.003771 13 47 0 -11.440091 -0.376290 4.725523 14 47 0 -12.490381 -1.061572 2.128289 15 47 0 -14.311616 -0.882143 3.909542 16 47 0 -16.813250 -0.527610 4.964895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392399 0.000000 3 C 2.448710 1.433517 0.000000 4 C 2.755890 2.379468 1.352737 0.000000 5 C 2.256592 2.674697 2.383502 1.442291 0.000000 6 N 1.336842 2.400366 2.845266 2.468180 1.328300 7 H 3.428515 2.187707 1.087594 2.141302 3.399930 8 H 1.082231 2.192298 3.451576 3.830980 3.191357 9 H 2.207517 1.085790 2.122770 3.323472 3.757459 10 H 3.843133 3.384920 2.129607 1.092225 2.225523 11 H 3.182457 3.740996 3.371363 2.206179 1.076850 12 Ag 11.574759 10.688494 11.319670 12.671548 13.346981 13 Ag 11.851958 11.242802 12.161293 13.466348 13.886453 14 Ag 12.155560 11.851531 12.988375 14.190031 14.342644 15 Ag 14.311150 13.861190 14.888004 16.152768 16.442467 16 Ag 16.988095 16.504564 17.493119 18.778669 19.106303 6 7 8 9 10 6 N 0.000000 7 H 3.931331 0.000000 8 H 2.009994 4.358511 0.000000 9 H 3.404342 2.421183 2.633035 0.000000 10 H 3.440139 2.493026 4.918885 4.235000 0.000000 11 H 1.989384 4.318962 3.996166 4.826056 2.590079 12 Ag 12.891255 10.814277 11.371798 9.603429 13.293406 13 Ag 13.185567 11.875987 11.420502 10.190874 14.238869 14 Ag 13.433970 12.925065 11.522124 10.901515 15.079704 15 Ag 15.621408 14.690631 13.754018 12.850678 16.979175 16 Ag 18.303535 17.246016 16.436304 15.476952 19.583056 11 12 13 14 15 11 H 0.000000 12 Ag 14.421438 0.000000 13 Ag 14.927138 2.992596 0.000000 14 Ag 15.312048 5.828619 2.884154 0.000000 15 Ag 17.449349 5.690318 3.027766 2.553811 0.000000 16 Ag 20.124402 7.411512 5.380617 5.197946 2.738182 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2543890 0.0308751 0.0275931 Leave Link 202 at Sun Jun 1 22:30:14 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 860.5137452439 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 22:30:17 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 2309 LenP2D= 9900. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1038 NPtTot= 184972 NUsed= 189676 NTot= 189692 NSgBfM= 149 149 149 149. Leave Link 302 at Sun Jun 1 22:30:23 2008, MaxMem= 62914560 cpu: 6.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 22:30:24 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= 7724.03296906484 Leave Link 401 at Sun Jun 1 22:30:45 2008, MaxMem= 62914560 cpu: 20.1 (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= 189676 LGW= 189675. 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= -977.247269442982 Grad=1.518D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772472694430D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772597861387D+02 DE=-1.25D-02 ILin= 3 X=4.243D-01 Y=-9.772637296198D+02 DE=-1.65D-02 ILin= 4 X=6.000D-01 Y=-9.772680646518D+02 DE=-2.08D-02 ILin= 5 X=8.485D-01 Y=-9.772717106067D+02 DE=-2.44D-02 ILin= 6 X=1.200D+00 Y=-9.772718963098D+02 DE=-2.46D-02 ILin= 7 X=1.697D+00 Y=-9.772622213205D+02 DE=-1.50D-02 An expanding polynomial of degree 7 produced 1.0355 Iteration 2 EE= -977.272534324237 Delta-E= -0.025264881255 Grad=3.242D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772725343242D+02 DE= 0.00D+00 ILin= 2 X=1.035D+00 Y=-9.772715187275D+02 DE= 1.02D-03 ILin= 3 X=7.322D-01 Y=-9.772727292450D+02 DE=-1.95D-04 A contracting polynomial of degree 3 produced 0.3985 Iteration 3 EE= -977.273186621214 Delta-E= -0.000652296977 Grad=8.034D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-04 Max=3.68D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-04 Max=5.43D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.36D-05 Max=2.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.47D-05 Max=7.62D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=6.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-05 Max=2.78D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.79D-06 Max=1.74D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.89D-06 Max=6.93D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=3.22D-05 LinEq1: Iter= 9 NonCon= 1 RMS=8.67D-07 Max=3.15D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.84D-07 Max=1.75D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.47D-07 Max=7.61D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.11D-07 Max=2.26D-06 LinEq1: Iter= 13 NonCon= 1 RMS=4.88D-08 Max=7.15D-07 LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-08 Max=5.82D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-08 Max=3.31D-07 LinEq1: Iter= 16 NonCon= 0 RMS=5.68D-09 Max=1.04D-07 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 47.24 degrees. ILin= 1 X=0.000D+00 Y=-9.772731866212D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772732622995D+02 DE=-7.57D-05 ILin= 3 X=1.414D+00 Y=-9.772732492858D+02 DE=-6.27D-05 An expanding polynomial of degree 3 produced 0.9997 Iteration 4 EE= -977.273262299537 Delta-E= -0.000075678323 Grad=1.964D-05 QCNR: CnvC1=1.96D-10 CnvC2=1.96D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-07 Max=8.80D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.78D-07 Max=3.51D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.27D-08 Max=1.72D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-08 Max=1.07D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.39D-08 Max=1.15D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-08 Max=3.67D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.83D-09 Max=1.58D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-09 Max=7.64D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-09 Max=4.58D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-09 Max=2.83D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.51D-10 Max=2.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.08D-10 Max=1.19D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-10 Max=6.99D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-10 Max=2.19D-09 LinEq1: Iter= 14 NonCon= 0 RMS=5.49D-11 Max=1.44D-09 Linear equations converged to 1.964D-10 1.964D-09 after 14 iterations. Angle between quadratic step and gradient= 56.94 degrees. ILin= 1 X=0.000D+00 Y=-9.772732622995D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772732622999D+02 DE=-3.62D-10 Iteration 5 EE= -977.273262299900 Delta-E= -0.000000000362 Grad=2.788D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.273262300 a.u. after 5 cycles Convg = 0.2788D-06 45 Fock formations. S**2 = 0.0000 -V/T = 2.8907 Leave Link 508 at Sun Jun 1 22:45:10 2008, MaxMem= 62914560 cpu: 861.5 (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= 3240 NPrTT= 20363 LenC2= 2309 LenP2D= 9900. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 22:45:20 2008, MaxMem= 62914560 cpu: 9.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 22:45:21 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 Sun Jun 1 22:46:17 2008, MaxMem= 62914560 cpu: 55.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.46214230D+01 4.00170714D-01-8.58782373D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029378502 0.013639195 0.000255758 2 6 0.002439030 0.011751919 0.029117824 3 6 -0.048878248 -0.016663015 0.004881021 4 6 0.040857580 0.010475513 -0.033547235 5 6 0.031754862 -0.029671813 0.013801324 6 7 0.006634572 0.007167535 -0.005315382 7 1 -0.000422455 0.002376734 -0.000406723 8 1 -0.011333594 -0.008759831 0.004432071 9 1 -0.006930598 -0.001613361 -0.010606535 10 1 0.000388642 0.005449376 -0.006708219 11 1 0.014774679 0.005851129 0.004089722 12 47 -0.007781835 -0.005114318 -0.011101168 13 47 0.004063931 0.003519656 0.005285117 14 47 0.018459413 -0.000762376 -0.009990871 15 47 -0.017803204 0.003286827 0.016948003 16 47 0.003155726 -0.000933171 -0.001134708 ------------------------------------------------------------------- Cartesian Forces: Max 0.048878248 RMS 0.015753412 Leave Link 716 at Sun Jun 1 22:46:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055427991 RMS 0.011579646 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 11 Trust test=-1.12D-01 RLast= 9.96D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98916. Iteration 1 RMS(Cart)= 0.15122591 RMS(Int)= 0.05226899 Iteration 2 RMS(Cart)= 0.04465770 RMS(Int)= 0.02281880 Iteration 3 RMS(Cart)= 0.02345395 RMS(Int)= 0.00010137 Iteration 4 RMS(Cart)= 0.00016392 RMS(Int)= 0.00006352 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 0.00285 0.03095 0.00000 0.03094 2.66219 R2 2.52626 0.04064 0.04140 0.00000 0.04140 2.56766 R3 2.04512 0.00412 0.00908 0.00000 0.00908 2.05420 R4 2.70895 -0.00657 -0.04863 0.00000 -0.04863 2.66033 R5 2.05185 0.00052 0.00057 0.00000 0.00057 2.05241 R6 2.55630 0.05543 0.10435 0.00000 0.10436 2.66066 R7 2.05525 -0.00059 -0.00121 0.00000 -0.00121 2.05404 R8 2.72553 -0.02126 -0.06347 0.00000 -0.06346 2.66207 R9 2.06401 -0.00413 -0.01083 0.00000 -0.01083 2.05318 R10 2.51012 0.02776 0.05530 0.00000 0.05530 2.56542 R11 2.03495 0.00960 0.02033 0.00000 0.02033 2.05528 R12 18.14785 -0.00035 0.01700 0.00000 0.01696 18.16482 R13 19.25796 0.00023 0.00348 0.00000 0.00352 19.26148 R14 5.65519 -0.01446 -0.58224 0.00000 -0.58224 5.07295 R15 5.45026 -0.00535 -0.21313 0.00000 -0.21310 5.23716 R16 5.72165 -0.00151 -0.11633 0.00000 -0.11637 5.60528 R17 4.82600 0.02155 0.41294 0.00000 0.41296 5.23896 R18 5.17441 -0.00344 -0.10108 0.00000 -0.10108 5.07333 A1 2.14939 -0.00471 -0.00042 0.00000 -0.00040 2.14900 A2 2.16857 -0.00809 -0.05936 0.00000 -0.05931 2.10926 A3 1.95394 0.01370 0.07094 0.00000 0.07099 2.02493 A4 2.09625 -0.00720 -0.02642 0.00000 -0.02641 2.06984 A5 2.19020 -0.00868 -0.09002 0.00000 -0.09000 2.10020 A6 1.99181 0.01616 0.12131 0.00000 0.12133 2.11314 A7 2.04675 0.01070 0.02645 0.00000 0.02650 2.07325 A8 2.09038 -0.00540 0.01256 0.00000 0.01260 2.10298 A9 2.13458 -0.00449 -0.02766 0.00000 -0.02763 2.10695 A10 2.04188 0.00514 0.02838 0.00000 0.02839 2.07027 A11 2.10808 0.00370 0.00797 0.00000 0.00796 2.11604 A12 2.13313 -0.00883 -0.03626 0.00000 -0.03626 2.09687 A13 2.19756 -0.01845 -0.04858 0.00000 -0.04850 2.14906 A14 2.12224 -0.00060 -0.01197 0.00000 -0.01188 2.11035 A15 1.94048 0.02070 0.08320 0.00000 0.08329 2.02377 A16 2.01952 0.01565 0.03545 0.00000 0.03543 2.05495 A17 2.87832 0.00132 0.01246 0.00000 0.01247 2.89079 A18 1.68452 -0.00330 -0.05766 0.00000 -0.05777 1.62675 A19 2.57654 0.00159 0.05148 0.00000 0.05139 2.62792 A20 2.88540 -0.00091 -0.03761 0.00000 -0.03733 2.84807 A21 2.47627 -0.00127 -0.04775 0.00000 -0.04767 2.42860 A22 2.40530 0.00257 0.02939 0.00000 0.02958 2.43488 A23 2.76374 0.00283 0.07832 0.00000 0.07851 2.84225 A24 3.16480 0.00091 -0.01084 0.00000 -0.01080 3.15399 A25 3.20273 -0.00161 -0.04510 0.00000 -0.04517 3.15757 D1 0.02752 0.00049 -0.02992 0.00000 -0.02992 -0.00240 D2 3.05618 0.00470 0.08518 0.00000 0.08529 3.14147 D3 -2.94012 -0.00774 -0.20486 0.00000 -0.20493 3.13813 D4 0.08854 -0.00352 -0.08976 0.00000 -0.08973 -0.00119 D5 -0.00135 -0.00080 0.00221 0.00000 0.00220 0.00085 D6 2.98537 0.00479 0.15813 0.00000 0.15809 -3.13973 D7 -0.12546 0.00437 0.12706 0.00000 0.12708 0.00161 D8 -3.10863 -0.00073 -0.03122 0.00000 -0.03118 -3.13980 D9 3.11683 0.00198 0.02402 0.00000 0.02408 3.14091 D10 0.13367 -0.00313 -0.13426 0.00000 -0.13417 -0.00050 D11 0.40206 -0.00124 -0.04448 0.00000 -0.04448 0.35758 D12 -2.84655 0.00152 0.06486 0.00000 0.06487 -2.78168 D13 0.18554 -0.00495 -0.18508 0.00000 -0.18502 0.00052 D14 -2.97011 -0.00452 -0.17309 0.00000 -0.17307 3.14001 D15 -3.11879 0.00025 -0.02254 0.00000 -0.02246 -3.14125 D16 0.00875 0.00068 -0.01055 0.00000 -0.01051 -0.00176 D17 -0.17521 0.00850 0.17301 0.00000 0.17304 -0.00216 D18 -3.06790 -0.00323 -0.07503 0.00000 -0.07507 3.14022 D19 2.98065 0.00796 0.16078 0.00000 0.16085 3.14151 D20 0.08797 -0.00378 -0.08726 0.00000 -0.08726 0.00070 D21 0.07574 -0.00284 -0.07425 0.00000 -0.07426 0.00148 D22 2.99036 0.00589 0.15201 0.00000 0.15196 -3.14086 D23 -0.05246 0.00272 0.08857 0.00000 0.08857 0.03610 D24 -0.03387 -0.00160 -0.06552 0.00000 -0.06549 -0.09936 D25 -2.94661 -0.00134 -0.02450 0.00000 -0.02448 -2.97109 D26 0.04751 0.00051 -0.04131 0.00000 -0.04133 0.00618 Item Value Threshold Converged? Maximum Force 0.055428 0.000450 NO RMS Force 0.011580 0.000300 NO Maximum Displacement 0.440989 0.001800 NO RMS Displacement 0.167494 0.001200 NO Predicted change in Energy=-1.283457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 22:46:20 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 -0.646488 0.098892 0.130459 2 6 0 -0.692222 0.024484 1.536521 3 6 0 0.518649 -0.094690 2.244648 4 6 0 1.726108 -0.132815 1.521498 5 6 0 1.673884 -0.049400 0.116232 6 7 0 0.512594 0.063881 -0.577706 7 1 0 0.519186 -0.156174 3.329860 8 1 0 -1.559293 0.188223 -0.453028 9 1 0 -1.645043 0.056779 2.056791 10 1 0 2.683386 -0.222513 2.027510 11 1 0 2.583711 -0.073965 -0.479173 12 47 0 -10.014641 0.417311 6.770410 13 47 0 -11.490961 -0.345653 4.662129 14 47 0 -12.281353 -1.205213 2.148762 15 47 0 -14.343511 -0.705997 3.933180 16 47 0 -16.780430 -0.431268 5.025659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408772 0.000000 3 C 2.421738 1.407784 0.000000 4 C 2.760052 2.423487 1.407962 0.000000 5 C 2.325150 2.760641 2.422143 1.408708 0.000000 6 N 1.358747 2.433740 2.826812 2.432686 1.357563 7 H 3.414678 2.171684 1.086953 2.174254 3.416451 8 H 1.087037 2.176448 3.416919 3.846515 3.291498 9 H 2.170171 1.086090 2.177108 3.418647 3.846079 10 H 3.845798 3.420059 2.179352 1.086496 2.168420 11 H 3.291765 3.847655 3.418203 2.177529 1.087610 12 Ag 11.487064 10.698383 11.475838 12.872408 13.457991 13 Ag 11.761644 11.248075 12.253079 13.586750 13.930761 14 Ag 11.880418 11.670260 12.848444 14.062449 14.149761 15 Ag 14.237871 13.879311 14.970258 16.259686 16.478992 16 Ag 16.868555 16.468523 17.524424 18.837732 19.100001 6 7 8 9 10 6 N 0.000000 7 H 3.913763 0.000000 8 H 2.079356 4.330003 0.000000 9 H 3.405294 2.519909 2.514721 0.000000 10 H 3.403161 2.526713 4.931743 4.337529 0.000000 11 H 2.078036 4.333331 4.151374 4.932603 2.513058 12 Ag 12.842990 11.096296 11.123104 9.612406 13.569980 13 Ag 13.103776 12.085300 11.184270 10.192735 14.417646 14 Ag 13.142653 12.897646 11.120861 10.711311 14.997461 15 Ag 15.544924 14.885095 13.545283 12.858994 17.140028 16 Ag 18.184927 17.384710 16.188971 15.431536 19.694482 11 12 13 14 15 11 H 0.000000 12 Ag 14.543599 0.000000 13 Ag 14.986768 2.684489 0.000000 14 Ag 15.137896 5.397240 2.771386 0.000000 15 Ag 17.504261 5.296301 2.966185 2.772338 0.000000 16 Ag 20.134567 7.038476 5.302638 5.396037 2.684690 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2909242 0.0310372 0.0281133 Leave Link 202 at Sun Jun 1 22:46:22 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 871.6597386937 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 22:46:23 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2312 LenP2D= 9962. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1038 NPtTot= 184670 NUsed= 189374 NTot= 189390 NSgBfM= 149 149 149 149. Leave Link 302 at Sun Jun 1 22:46:29 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 22:46:30 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= 7705.37070567021 Leave Link 401 at Sun Jun 1 22:46:51 2008, MaxMem= 62914560 cpu: 20.0 (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= 189374 LGW= 189373. 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= -977.272973333150 Grad=1.488D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772729733332D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772851679488D+02 DE=-1.22D-02 ILin= 3 X=4.243D-01 Y=-9.772890153691D+02 DE=-1.60D-02 ILin= 4 X=6.000D-01 Y=-9.772932515755D+02 DE=-2.03D-02 ILin= 5 X=8.485D-01 Y=-9.772968312305D+02 DE=-2.39D-02 ILin= 6 X=1.200D+00 Y=-9.772970684304D+02 DE=-2.41D-02 ILin= 7 X=1.697D+00 Y=-9.772877520890D+02 DE=-1.48D-02 An expanding polynomial of degree 7 produced 1.0390 Iteration 2 EE= -977.297661575143 Delta-E= -0.024688241993 Grad=3.091D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772976615751D+02 DE= 0.00D+00 ILin= 2 X=1.039D+00 Y=-9.772968171809D+02 DE= 8.44D-04 ILin= 3 X=7.347D-01 Y=-9.772978679141D+02 DE=-2.06D-04 A contracting polynomial of degree 3 produced 0.4064 Iteration 3 EE= -977.298255680585 Delta-E= -0.000594105442 Grad=7.850D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.26D-04 Max=3.79D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-04 Max=4.53D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.90D-05 Max=1.71D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.11D-05 Max=1.15D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=9.16D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.73D-06 Max=2.23D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.67D-06 Max=8.30D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.56D-06 Max=6.69D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-06 Max=2.66D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.08D-07 Max=1.74D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.22D-07 Max=1.13D-05 LinEq1: Iter= 11 NonCon= 1 RMS=1.97D-07 Max=6.81D-06 LinEq1: Iter= 12 NonCon= 1 RMS=7.93D-08 Max=1.87D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.48D-08 Max=7.74D-07 LinEq1: Iter= 14 NonCon= 1 RMS=2.00D-08 Max=2.71D-07 LinEq1: Iter= 15 NonCon= 1 RMS=8.30D-09 Max=1.68D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.68D-09 Max=6.88D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 48.40 degrees. ILin= 1 X=0.000D+00 Y=-9.772982556806D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983259810D+02 DE=-7.03D-05 ILin= 3 X=1.414D+00 Y=-9.772983139425D+02 DE=-5.83D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 4 EE= -977.298325981020 Delta-E= -0.000070300435 Grad=1.767D-05 QCNR: CnvC1=1.77D-10 CnvC2=1.77D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.12D-07 Max=1.02D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.92D-07 Max=5.34D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.43D-08 Max=2.15D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.32D-08 Max=1.42D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.37D-08 Max=9.05D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-08 Max=4.36D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-09 Max=2.08D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.92D-09 Max=1.49D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.99D-09 Max=6.82D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-09 Max=3.70D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-09 Max=2.77D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.01D-10 Max=1.29D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.11D-10 Max=4.73D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-10 Max=2.66D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.87D-11 Max=1.00D-09 Linear equations converged to 1.767D-10 1.767D-09 after 14 iterations. Angle between quadratic step and gradient= 54.79 degrees. ILin= 1 X=0.000D+00 Y=-9.772983259810D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983259814D+02 DE=-3.46D-10 Iteration 5 EE= -977.298325981366 Delta-E= -0.000000000346 Grad=2.386D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298325981 a.u. after 5 cycles Convg = 0.2386D-06 45 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 23:01:28 2008, MaxMem= 62914560 cpu: 873.8 (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= 3240 NPrTT= 20363 LenC2= 2312 LenP2D= 9962. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 23:01:39 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 23:01:39 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 Sun Jun 1 23:02:37 2008, MaxMem= 62914560 cpu: 56.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.46453706D+01 5.33642212D-01-8.27004522D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104065 0.000000181 -0.000132541 2 6 0.000057073 -0.000218621 0.000150218 3 6 0.000021535 0.000015662 0.000188777 4 6 0.000288112 0.000193539 -0.000088159 5 6 0.000199903 -0.000081057 0.000310228 6 7 -0.000408794 0.000051422 -0.000037428 7 1 0.000073416 0.000013555 0.000069658 8 1 -0.000013245 0.000075473 -0.000065592 9 1 -0.000211283 0.000048777 -0.000410814 10 1 -0.000015572 -0.000085545 0.000003976 11 1 0.000016477 -0.000013899 0.000003865 12 47 0.000116734 -0.000026060 0.000080469 13 47 -0.000429449 -0.000002490 -0.000122403 14 47 0.000076136 -0.000059844 -0.000074660 15 47 0.000320278 0.000084149 0.000121419 16 47 0.000012743 0.000004759 0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429449 RMS 0.000157104 Leave Link 716 at Sun Jun 1 23:02:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000423024 RMS 0.000132806 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 13 Eigenvalues --- 0.00000 0.00155 0.00277 0.00330 0.01229 Eigenvalues --- 0.01384 0.01783 0.01966 0.01982 0.02030 Eigenvalues --- 0.02090 0.02181 0.02515 0.03256 0.04084 Eigenvalues --- 0.05263 0.07362 0.08370 0.08776 0.10531 Eigenvalues --- 0.15723 0.15973 0.16000 0.16091 0.16562 Eigenvalues --- 0.19939 0.20378 0.21984 0.22783 0.24833 Eigenvalues --- 0.25121 0.35139 0.35166 0.35181 0.35267 Eigenvalues --- 0.35344 0.40604 0.42512 0.44108 0.46393 Eigenvalues --- 0.52905 0.592581000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61220819D-05. Quartic linear search produced a step of -0.04624. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.05148927 RMS(Int)= 0.02571835 Iteration 2 RMS(Cart)= 0.03554912 RMS(Int)= 0.00004397 Iteration 3 RMS(Cart)= 0.00001158 RMS(Int)= 0.00004361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 0.00002 0.00002 -0.00002 -0.00001 2.66219 R2 2.56766 -0.00015 0.00002 -0.00030 -0.00028 2.56738 R3 2.05420 0.00005 0.00000 0.00005 0.00006 2.05426 R4 2.66033 0.00034 -0.00002 0.00047 0.00044 2.66077 R5 2.05241 -0.00009 0.00000 -0.00016 -0.00016 2.05225 R6 2.66066 0.00012 0.00005 -0.00002 0.00003 2.66069 R7 2.05404 0.00007 0.00000 0.00011 0.00011 2.05415 R8 2.66207 -0.00010 -0.00003 -0.00003 -0.00007 2.66201 R9 2.05318 -0.00001 -0.00001 0.00002 0.00001 2.05319 R10 2.56542 0.00040 0.00003 0.00035 0.00038 2.56580 R11 2.05528 0.00001 0.00001 -0.00001 0.00000 2.05528 R12 18.16482 -0.00003 0.00001 -0.34356 -0.34354 17.82127 R13 19.26148 -0.00005 0.00000 -0.35785 -0.35785 18.90363 R14 5.07295 0.00010 -0.00029 -0.00032 -0.00062 5.07233 R15 5.23716 0.00003 -0.00011 -0.00081 -0.00094 5.23622 R16 5.60528 -0.00040 -0.00006 -0.01450 -0.01458 5.59070 R17 5.23896 0.00007 0.00021 0.00502 0.00528 5.24424 R18 5.07333 -0.00001 -0.00005 -0.00083 -0.00088 5.07245 A1 2.14900 -0.00017 0.00000 -0.00036 -0.00037 2.14863 A2 2.10926 0.00013 -0.00003 0.00038 0.00034 2.10960 A3 2.02493 0.00003 0.00003 -0.00001 0.00002 2.02495 A4 2.06984 0.00013 -0.00001 0.00035 0.00033 2.07018 A5 2.10020 -0.00007 -0.00005 0.00022 0.00017 2.10037 A6 2.11314 -0.00006 0.00006 -0.00056 -0.00051 2.11264 A7 2.07325 -0.00002 0.00001 -0.00006 -0.00005 2.07320 A8 2.10298 0.00008 0.00000 0.00023 0.00023 2.10321 A9 2.10695 -0.00006 -0.00002 -0.00017 -0.00018 2.10677 A10 2.07027 -0.00013 0.00001 -0.00034 -0.00032 2.06995 A11 2.11604 0.00005 0.00000 0.00007 0.00007 2.11611 A12 2.09687 0.00007 -0.00002 0.00027 0.00025 2.09712 A13 2.14906 0.00008 -0.00003 0.00032 0.00029 2.14934 A14 2.11035 -0.00005 -0.00001 -0.00005 -0.00006 2.11029 A15 2.02377 -0.00003 0.00004 -0.00027 -0.00023 2.02355 A16 2.05495 0.00009 0.00002 0.00010 0.00012 2.05506 A17 2.89079 0.00039 0.00001 0.00456 0.00454 2.89533 A18 1.62675 -0.00004 -0.00002 -0.00088 -0.00066 1.62609 A19 2.62792 -0.00003 0.00003 -0.00135 -0.00155 2.62637 A20 2.84807 -0.00009 -0.00003 -0.00139 -0.00146 2.84662 A21 2.42860 0.00004 -0.00003 -0.00133 -0.00138 2.42721 A22 2.43488 -0.00004 0.00001 -0.00099 -0.00101 2.43387 A23 2.84225 0.00001 0.00003 0.00014 0.00014 2.84240 A24 3.15399 0.00042 -0.00001 0.01049 0.01054 3.16453 A25 3.15757 0.00004 -0.00002 -0.00003 -0.00009 3.15747 D1 -0.00240 0.00005 -0.00002 0.00059 0.00057 -0.00182 D2 3.14147 -0.00003 0.00004 -0.00145 -0.00141 3.14006 D3 3.13813 0.00008 -0.00010 0.00236 0.00226 3.14039 D4 -0.00119 0.00000 -0.00005 0.00033 0.00028 -0.00091 D5 0.00085 -0.00001 0.00000 -0.00004 -0.00004 0.00081 D6 -3.13973 -0.00004 0.00008 -0.00174 -0.00165 -3.14138 D7 0.00161 -0.00003 0.00006 -0.00093 -0.00087 0.00075 D8 -3.13980 -0.00004 -0.00002 -0.00060 -0.00062 -3.14042 D9 3.14091 0.00004 0.00001 0.00112 0.00113 -3.14114 D10 -0.00050 0.00004 -0.00007 0.00145 0.00138 0.00088 D11 0.35758 0.00001 -0.00002 0.00109 0.00106 0.35865 D12 -2.78168 -0.00006 0.00003 -0.00100 -0.00097 -2.78265 D13 0.00052 -0.00001 -0.00010 0.00076 0.00066 0.00118 D14 3.14001 0.00005 -0.00009 0.00185 0.00176 -3.14142 D15 -3.14125 -0.00001 -0.00002 0.00043 0.00041 -3.14084 D16 -0.00176 0.00006 -0.00001 0.00152 0.00151 -0.00025 D17 -0.00216 0.00005 0.00009 -0.00022 -0.00013 -0.00230 D18 3.14022 0.00003 -0.00004 0.00111 0.00107 3.14129 D19 3.14151 -0.00001 0.00008 -0.00130 -0.00122 3.14029 D20 0.00070 -0.00003 -0.00004 0.00003 -0.00002 0.00069 D21 0.00148 -0.00004 -0.00004 -0.00015 -0.00019 0.00130 D22 -3.14086 -0.00002 0.00008 -0.00141 -0.00133 3.14099 D23 0.03610 0.00023 0.00004 -0.00263 -0.00261 0.03350 D24 -0.09936 -0.00029 -0.00003 -0.04381 -0.04379 -0.14315 D25 -2.97109 -0.00015 -0.00001 0.03973 0.03974 -2.93135 D26 0.00618 0.00015 -0.00002 -0.00188 -0.00192 0.00425 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.251059 0.001800 NO RMS Displacement 0.084346 0.001200 NO Predicted change in Energy=-4.640626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 23:02:40 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 -0.702741 0.088422 0.139236 2 6 0 -0.752749 0.019531 1.545431 3 6 0 0.456431 -0.088815 2.258634 4 6 0 1.666710 -0.123129 1.539989 5 6 0 1.618637 -0.046076 0.134247 6 7 0 0.459027 0.057386 -0.564412 7 1 0 0.453619 -0.145227 3.344174 8 1 0 -1.613832 0.171479 -0.447902 9 1 0 -1.707245 0.049581 2.062577 10 1 0 2.622632 -0.206148 2.049703 11 1 0 2.530521 -0.068962 -0.458065 12 47 0 -9.885950 0.375437 6.746489 13 47 0 -11.365357 -0.368989 4.634166 14 47 0 -12.154559 -1.238387 2.124360 15 47 0 -14.213992 -0.681189 3.899078 16 47 0 -16.647576 -0.363031 4.986047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408769 0.000000 3 C 2.422177 1.408018 0.000000 4 C 2.760645 2.423667 1.407978 0.000000 5 C 2.325276 2.760292 2.421894 1.408673 0.000000 6 N 1.358598 2.433366 2.826831 2.433020 1.357764 7 H 3.415171 2.172083 1.087009 2.174203 3.416245 8 H 1.087067 2.176678 3.417467 3.847136 3.291668 9 H 2.170202 1.086005 2.176944 3.418552 3.845660 10 H 3.846396 3.420294 2.179414 1.086502 2.168548 11 H 3.291736 3.847296 3.417996 2.177459 1.087608 12 Ag 11.316779 10.516322 11.283670 12.681488 13.276104 13 Ag 11.580371 11.059778 12.061357 13.396609 13.745459 14 Ag 11.698088 11.485591 12.663989 13.878500 13.967215 15 Ag 14.045733 13.683411 14.773736 16.064663 16.286481 16 Ag 16.671327 16.267443 17.322270 18.637218 18.902247 6 7 8 9 10 6 N 0.000000 7 H 3.913838 0.000000 8 H 2.079263 4.330646 0.000000 9 H 3.404977 2.519876 2.515172 0.000000 10 H 3.403562 2.526655 4.932368 4.337441 0.000000 11 H 2.078067 4.333170 4.151334 4.932175 2.513206 12 Ag 12.671582 10.897409 10.964889 9.430611 13.373954 13 Ag 12.923740 11.891271 11.009621 10.003369 14.225674 14 Ag 12.961909 12.714130 10.941261 10.526588 14.813388 15 Ag 15.354665 14.687886 13.356171 12.661970 16.944549 16 Ag 17.989447 17.181212 15.994591 15.229261 19.493271 11 12 13 14 15 11 H 0.000000 12 Ag 14.362167 0.000000 13 Ag 14.802576 2.684162 0.000000 14 Ag 14.956205 5.395841 2.770887 0.000000 15 Ag 17.312950 5.287359 2.958470 2.775132 0.000000 16 Ag 19.938010 7.025958 5.293930 5.398397 2.684223 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2905165 0.0317616 0.0287210 Leave Link 202 at Sun Jun 1 23:02:43 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 874.1108815718 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 23:02:43 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= 3240 NPrTT= 20363 LenC2= 2335 LenP2D= 10031. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1037 NPtTot= 184670 NUsed= 189370 NTot= 189386 NSgBfM= 149 149 149 149. Leave Link 302 at Sun Jun 1 23:02:50 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 23:02:50 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= 7703.34398287891 Leave Link 401 at Sun Jun 1 23:03:11 2008, MaxMem= 62914560 cpu: 20.1 (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= 189370 LGW= 189369. 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= -977.298196722818 Grad=1.069D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772981967228D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772982787174D+02 DE=-8.20D-05 ILin= 3 X=4.243D-01 Y=-9.772983051239D+02 DE=-1.08D-04 ILin= 4 X=6.000D-01 Y=-9.772983349111D+02 DE=-1.38D-04 ILin= 5 X=8.485D-01 Y=-9.772983619220D+02 DE=-1.65D-04 ILin= 6 X=1.200D+00 Y=-9.772983698904D+02 DE=-1.73D-04 ILin= 7 X=1.697D+00 Y=-9.772983206939D+02 DE=-1.24D-04 An expanding polynomial of degree 7 produced 1.1033 Iteration 2 EE= -977.298371229873 Delta-E= -0.000174507055 Grad=1.076D-03 QCNR: CnvC1=1.08D-08 CnvC2=1.08D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-05 Max=4.72D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-05 Max=3.67D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.09D-05 Max=3.87D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.06D-06 Max=1.34D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-06 Max=6.30D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.55D-07 Max=2.19D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.87D-07 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.28D-07 Max=6.52D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=3.03D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.38D-08 Max=1.07D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.55D-08 Max=5.85D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-08 Max=3.08D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.80D-09 Max=1.59D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.71D-09 Max=1.59D-07 LinEq1: Iter= 15 NonCon= 0 RMS=1.84D-09 Max=4.75D-08 Linear equations converged to 1.076D-08 1.076D-07 after 15 iterations. Angle between quadratic step and gradient= 40.02 degrees. ILin= 1 X=0.000D+00 Y=-9.772983712299D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983727059D+02 DE=-1.48D-06 ILin= 3 X=1.414D+00 Y=-9.772983724527D+02 DE=-1.22D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772983712301D+02 DE=-2.38D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.772983677722D+02 DE= 3.46D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.772983594241D+02 DE= 1.18D-05 An expanding polynomial of degree 6 produced 1.0000 Iteration 3 EE= -977.298372705854 Delta-E= -0.000001475981 Grad=1.106D-05 QCNR: CnvC1=1.11D-10 CnvC2=1.11D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.29D-08 Max=2.13D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.26D-09 Max=2.41D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-09 Max=6.64D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-09 Max=5.21D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-09 Max=3.39D-08 LinEq1: Iter= 5 NonCon= 1 RMS=6.62D-10 Max=1.97D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.48D-10 Max=8.60D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-10 Max=3.56D-09 LinEq1: Iter= 8 NonCon= 1 RMS=9.10D-11 Max=1.58D-09 LinEq1: Iter= 9 NonCon= 1 RMS=4.49D-11 Max=1.35D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.18D-11 Max=4.26D-10 Linear equations converged to 1.106D-10 1.106D-09 after 10 iterations. Angle between quadratic step and gradient= 52.20 degrees. ILin= 1 X=0.000D+00 Y=-9.772983727059D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772983727059D+02 DE=-1.77D-11 Iteration 4 EE= -977.298372705872 Delta-E= -0.000000000018 Grad=9.940D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298372706 a.u. after 4 cycles Convg = 0.9940D-07 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 23:15:59 2008, MaxMem= 62914560 cpu: 764.5 (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= 3240 NPrTT= 20363 LenC2= 2335 LenP2D= 10031. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 23:16:10 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 23:16:10 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 Sun Jun 1 23:17:08 2008, MaxMem= 62914560 cpu: 56.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.43899266D+01 5.30620572D-01-8.21034625D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098986 0.000111259 -0.000025054 2 6 0.000184795 -0.000069358 0.000342792 3 6 -0.000101359 -0.000033485 0.000089353 4 6 0.000188939 0.000139835 -0.000121842 5 6 0.000129531 -0.000201140 0.000168733 6 7 -0.000148031 0.000043809 -0.000046419 7 1 0.000024639 0.000009411 0.000026335 8 1 -0.000013388 -0.000010114 -0.000026750 9 1 -0.000282585 -0.000013455 -0.000408204 10 1 -0.000011229 -0.000016943 -0.000007626 11 1 0.000026139 0.000039242 0.000001767 12 47 0.000131840 0.000001596 0.000097919 13 47 -0.000278844 -0.000005572 -0.000063942 14 47 -0.000060548 -0.000017511 -0.000027680 15 47 0.000321687 0.000020258 -0.000008400 16 47 -0.000012601 0.000002168 0.000009017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408204 RMS 0.000133071 Leave Link 716 at Sun Jun 1 23:17:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000397126 RMS 0.000093570 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 13 14 Trust test= 1.01D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.05730250 RMS(Int)= 0.05047842 Iteration 2 RMS(Cart)= 0.04523332 RMS(Int)= 0.01647987 Iteration 3 RMS(Cart)= 0.02385051 RMS(Int)= 0.00014944 Iteration 4 RMS(Cart)= 0.00000691 RMS(Int)= 0.00014938 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 0.00002 -0.00001 0.00000 -0.00001 2.66218 R2 2.56738 0.00001 -0.00040 0.00000 -0.00040 2.56698 R3 2.05426 0.00003 0.00008 0.00000 0.00008 2.05434 R4 2.66077 0.00009 0.00063 0.00000 0.00063 2.66139 R5 2.05225 -0.00003 -0.00023 0.00000 -0.00023 2.05202 R6 2.66069 0.00015 0.00004 0.00000 0.00004 2.66074 R7 2.05415 0.00003 0.00015 0.00000 0.00015 2.05430 R8 2.66201 -0.00009 -0.00009 0.00000 -0.00009 2.66191 R9 2.05319 -0.00001 0.00002 0.00000 0.00002 2.05321 R10 2.56580 0.00021 0.00054 0.00000 0.00054 2.56634 R11 2.05528 0.00002 -0.00001 0.00000 -0.00001 2.05527 R12 17.82127 -0.00004 -0.48585 0.00000 -0.48585 17.33543 R13 18.90363 -0.00005 -0.50608 0.00000 -0.50608 18.39755 R14 5.07233 0.00012 -0.00087 0.00000 -0.00088 5.07145 R15 5.23622 0.00007 -0.00133 0.00000 -0.00142 5.23480 R16 5.59070 -0.00026 -0.02062 0.00000 -0.02069 5.57001 R17 5.24424 -0.00007 0.00747 0.00000 0.00763 5.25187 R18 5.07245 0.00002 -0.00125 0.00000 -0.00125 5.07120 A1 2.14863 -0.00007 -0.00052 0.00000 -0.00052 2.14812 A2 2.10960 0.00005 0.00049 0.00000 0.00048 2.11008 A3 2.02495 0.00002 0.00003 0.00000 0.00003 2.02498 A4 2.07018 0.00005 0.00047 0.00000 0.00047 2.07065 A5 2.10037 -0.00005 0.00024 0.00000 0.00024 2.10062 A6 2.11264 0.00000 -0.00071 0.00000 -0.00072 2.11192 A7 2.07320 0.00000 -0.00007 0.00000 -0.00007 2.07313 A8 2.10321 0.00002 0.00033 0.00000 0.00033 2.10354 A9 2.10677 -0.00003 -0.00026 0.00000 -0.00026 2.10651 A10 2.06995 -0.00004 -0.00046 0.00000 -0.00046 2.06949 A11 2.11611 0.00002 0.00010 0.00000 0.00010 2.11621 A12 2.09712 0.00002 0.00036 0.00000 0.00036 2.09748 A13 2.14934 0.00001 0.00041 0.00000 0.00041 2.14975 A14 2.11029 -0.00002 -0.00009 0.00000 -0.00009 2.11021 A15 2.02355 0.00001 -0.00032 0.00000 -0.00032 2.02322 A16 2.05506 0.00005 0.00017 0.00000 0.00017 2.05523 A17 2.89533 0.00038 0.00641 0.00000 0.00632 2.90165 A18 1.62609 -0.00002 -0.00094 0.00000 -0.00011 1.62598 A19 2.62637 -0.00004 -0.00220 0.00000 -0.00299 2.62338 A20 2.84662 -0.00006 -0.00206 0.00000 -0.00216 2.84446 A21 2.42721 0.00005 -0.00196 0.00000 -0.00206 2.42516 A22 2.43387 -0.00003 -0.00143 0.00000 -0.00153 2.43234 A23 2.84240 -0.00002 0.00020 0.00000 0.00011 2.84250 A24 3.16453 0.00040 0.01491 0.00000 0.01512 3.17966 A25 3.15747 0.00011 -0.00013 0.00000 -0.00029 3.15719 D1 -0.00182 0.00004 0.00081 0.00000 0.00081 -0.00102 D2 3.14006 0.00002 -0.00200 0.00000 -0.00200 3.13806 D3 3.14039 0.00001 0.00320 0.00000 0.00320 -3.13959 D4 -0.00091 -0.00002 0.00039 0.00000 0.00039 -0.00051 D5 0.00081 -0.00002 -0.00005 0.00000 -0.00005 0.00075 D6 -3.14138 0.00002 -0.00234 0.00000 -0.00234 3.13947 D7 0.00075 -0.00002 -0.00123 0.00000 -0.00123 -0.00048 D8 -3.14042 -0.00003 -0.00087 0.00000 -0.00087 -3.14129 D9 -3.14114 0.00001 0.00160 0.00000 0.00160 -3.13954 D10 0.00088 0.00000 0.00195 0.00000 0.00195 0.00283 D11 0.35865 -0.00001 0.00150 0.00000 0.00151 0.36016 D12 -2.78265 -0.00004 -0.00137 0.00000 -0.00136 -2.78401 D13 0.00118 -0.00003 0.00094 0.00000 0.00094 0.00212 D14 -3.14142 0.00000 0.00249 0.00000 0.00249 -3.13892 D15 -3.14084 -0.00002 0.00058 0.00000 0.00058 -3.14026 D16 -0.00025 0.00002 0.00214 0.00000 0.00214 0.00189 D17 -0.00230 0.00006 -0.00019 0.00000 -0.00019 -0.00249 D18 3.14129 0.00000 0.00152 0.00000 0.00152 -3.14038 D19 3.14029 0.00003 -0.00173 0.00000 -0.00173 3.13856 D20 0.00069 -0.00004 -0.00002 0.00000 -0.00002 0.00067 D21 0.00130 -0.00004 -0.00026 0.00000 -0.00026 0.00103 D22 3.14099 0.00003 -0.00189 0.00000 -0.00189 3.13910 D23 0.03350 0.00007 -0.00369 0.00000 -0.00380 0.02969 D24 -0.14315 -0.00018 -0.06193 0.00000 -0.06171 -0.20486 D25 -2.93135 -0.00011 0.05620 0.00000 0.05627 -2.87508 D26 0.00425 0.00010 -0.00272 0.00000 -0.00279 0.00146 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.360376 0.001800 NO RMS Displacement 0.119501 0.001200 NO Predicted change in Energy=-5.713158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 23:17:11 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782350 0.073467 0.151993 2 6 0 -0.838371 0.012210 1.558310 3 6 0 0.368321 -0.080686 2.278525 4 6 0 1.582489 -0.109310 1.566176 5 6 0 1.540269 -0.041107 0.159838 6 7 0 0.383112 0.048341 -0.545346 7 1 0 0.360780 -0.130047 3.364466 8 1 0 -1.690986 0.147560 -0.440205 9 1 0 -1.795183 0.038871 2.071093 10 1 0 2.536452 -0.182777 2.081018 11 1 0 2.455010 -0.061396 -0.428142 12 47 0 -9.703907 0.316659 6.710947 13 47 0 -11.187933 -0.402138 4.593583 14 47 0 -11.977365 -1.285101 2.089422 15 47 0 -14.029889 -0.646402 3.850956 16 47 0 -16.456873 -0.266258 4.931118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408765 0.000000 3 C 2.422797 1.408349 0.000000 4 C 2.761483 2.423922 1.408000 0.000000 5 C 2.325456 2.759800 2.421541 1.408623 0.000000 6 N 1.358388 2.432838 2.826856 2.433492 1.358049 7 H 3.415866 2.172648 1.087088 2.174132 3.415954 8 H 1.087110 2.177001 3.418236 3.848011 3.291907 9 H 2.170246 1.085884 2.176711 3.418416 3.845065 10 H 3.847239 3.420625 2.179501 1.086510 2.168728 11 H 3.291693 3.846787 3.417702 2.177358 1.087605 12 Ag 11.075793 10.258659 11.011541 12.410998 13.018314 13 Ag 11.323872 10.793423 11.790243 13.127628 13.483158 14 Ag 11.442364 11.226855 12.405738 13.620790 13.711208 15 Ag 13.773083 13.405452 14.494862 15.787813 16.013137 16 Ag 16.390427 15.980956 17.034020 18.351187 18.620229 6 7 8 9 10 6 N 0.000000 7 H 3.913943 0.000000 8 H 2.079130 4.331550 0.000000 9 H 3.404528 2.519826 2.515808 0.000000 10 H 3.404126 2.526573 4.933247 4.337313 0.000000 11 H 2.078109 4.332941 4.151276 4.931568 2.513413 12 Ag 12.428747 10.615856 10.741251 9.173513 13.096262 13 Ag 12.668884 11.617122 10.762583 9.735564 13.954205 14 Ag 12.708323 12.457516 10.689300 10.267915 14.555620 15 Ag 15.084587 14.408145 13.087894 12.382470 16.667072 16 Ag 17.710893 16.891015 15.717944 14.941152 19.206156 11 12 13 14 15 11 H 0.000000 12 Ag 14.104920 0.000000 13 Ag 14.541792 2.683697 0.000000 14 Ag 14.701327 5.393769 2.770136 0.000000 15 Ag 17.041268 5.274576 2.947520 2.779171 0.000000 16 Ag 19.657643 7.007862 5.281489 5.401784 2.683563 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2896343 0.0328288 0.0296180 Leave Link 202 at Sun Jun 1 23:17:13 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 877.6921499614 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 23:17:14 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= 3240 NPrTT= 20363 LenC2= 2357 LenP2D= 10111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1036 NPtTot= 184670 NUsed= 189365 NTot= 189381 NSgBfM= 151 151 151 151. Leave Link 302 at Sun Jun 1 23:17:20 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 23:17:21 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= 7700.38861143827 Leave Link 401 at Sun Jun 1 23:17:42 2008, MaxMem= 62914560 cpu: 20.2 (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= 189365 LGW= 189364. 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= -977.298076911138 Grad=1.515D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772980769111D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772982416453D+02 DE=-1.65D-04 ILin= 3 X=4.243D-01 Y=-9.772982946986D+02 DE=-2.18D-04 ILin= 4 X=6.000D-01 Y=-9.772983545443D+02 DE=-2.78D-04 ILin= 5 X=8.485D-01 Y=-9.772984088116D+02 DE=-3.32D-04 ILin= 6 X=1.200D+00 Y=-9.772984248172D+02 DE=-3.48D-04 ILin= 7 X=1.697D+00 Y=-9.772983259597D+02 DE=-2.49D-04 An expanding polynomial of degree 7 produced 1.1033 Iteration 2 EE= -977.298427509878 Delta-E= -0.000350598740 Grad=1.539D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.97D-05 Max=6.61D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-05 Max=5.33D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.57D-05 Max=5.56D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.56D-06 Max=2.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.87D-06 Max=9.41D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.22D-06 Max=5.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-06 Max=3.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.07D-07 Max=2.53D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.39D-07 Max=9.51D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=4.25D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.76D-08 Max=1.73D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.94D-08 Max=8.38D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.64D-08 Max=4.80D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.32D-09 Max=2.65D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.04D-09 Max=2.34D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.91D-09 Max=6.79D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.32 degrees. ILin= 1 X=0.000D+00 Y=-9.772984275099D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984305061D+02 DE=-3.00D-06 ILin= 3 X=1.414D+00 Y=-9.772984299922D+02 DE=-2.48D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298430506089 Delta-E= -0.000002996211 Grad=1.259D-05 QCNR: CnvC1=1.26D-10 CnvC2=1.26D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.82D-08 Max=4.02D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-08 Max=3.35D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.50D-09 Max=2.25D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.81D-09 Max=1.09D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-09 Max=7.10D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-09 Max=3.05D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.33D-10 Max=2.04D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.09D-10 Max=7.92D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-10 Max=3.67D-09 LinEq1: Iter= 9 NonCon= 1 RMS=9.25D-11 Max=3.04D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.55D-11 Max=8.18D-10 Linear equations converged to 1.259D-10 1.259D-09 after 10 iterations. Angle between quadratic step and gradient= 54.72 degrees. ILin= 1 X=0.000D+00 Y=-9.772984305061D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984305061D+02 DE=-2.34D-11 Iteration 4 EE= -977.298430506112 Delta-E= -0.000000000023 Grad=1.221D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298430506 a.u. after 4 cycles Convg = 0.1221D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 23:29:43 2008, MaxMem= 62914560 cpu: 718.1 (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= 3240 NPrTT= 20363 LenC2= 2357 LenP2D= 10111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 23:29:53 2008, MaxMem= 62914560 cpu: 9.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 23:29:54 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 Sun Jun 1 23:30:52 2008, MaxMem= 62914560 cpu: 57.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.40268600D+01 5.26203756D-01-8.12514802D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095161 0.000270476 0.000125622 2 6 0.000359055 0.000148016 0.000615432 3 6 -0.000272782 -0.000107106 -0.000051193 4 6 0.000050462 0.000061168 -0.000170361 5 6 0.000034260 -0.000375146 -0.000030231 6 7 0.000220867 0.000038308 -0.000057377 7 1 -0.000044437 0.000001847 -0.000035502 8 1 -0.000013016 -0.000130767 0.000029498 9 1 -0.000382911 -0.000103069 -0.000404269 10 1 -0.000005706 0.000080078 -0.000024699 11 1 0.000039188 0.000114504 -0.000002153 12 47 0.000158533 0.000043309 0.000127874 13 47 -0.000068164 -0.000021955 0.000018623 14 47 -0.000255832 0.000053647 0.000038497 15 47 0.000352267 -0.000075053 -0.000207527 16 47 -0.000076624 0.000001742 0.000027765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615432 RMS 0.000183121 Leave Link 716 at Sun Jun 1 23:30:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362266 RMS 0.000107800 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05755537 RMS(Int)= 0.05047886 Iteration 2 RMS(Cart)= 0.04524812 RMS(Int)= 0.01648128 Iteration 3 RMS(Cart)= 0.02384936 RMS(Int)= 0.00017663 Iteration 4 RMS(Cart)= 0.00000741 RMS(Int)= 0.00017658 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66218 0.00000 -0.00001 0.00000 -0.00001 2.66217 R2 2.56698 0.00024 -0.00040 0.00000 -0.00040 2.56658 R3 2.05434 -0.00001 0.00008 0.00000 0.00008 2.05442 R4 2.66139 -0.00025 0.00063 0.00000 0.00063 2.66202 R5 2.05202 0.00005 -0.00023 0.00000 -0.00023 2.05180 R6 2.66074 0.00020 0.00004 0.00000 0.00004 2.66078 R7 2.05430 -0.00004 0.00015 0.00000 0.00015 2.05445 R8 2.66191 -0.00007 -0.00009 0.00000 -0.00009 2.66182 R9 2.05321 -0.00002 0.00002 0.00000 0.00002 2.05322 R10 2.56634 -0.00007 0.00054 0.00000 0.00054 2.56688 R11 2.05527 0.00003 -0.00001 0.00000 -0.00001 2.05527 R12 17.33543 -0.00005 -0.48585 0.00000 -0.48585 16.84957 R13 18.39755 -0.00005 -0.50608 0.00000 -0.50607 17.89148 R14 5.07145 0.00017 -0.00088 0.00000 -0.00089 5.07057 R15 5.23480 0.00013 -0.00142 0.00000 -0.00152 5.23327 R16 5.57001 -0.00006 -0.02069 0.00000 -0.02078 5.54922 R17 5.25187 -0.00028 0.00763 0.00000 0.00783 5.25971 R18 5.07120 0.00008 -0.00125 0.00000 -0.00125 5.06995 A1 2.14812 0.00007 -0.00052 0.00000 -0.00052 2.14760 A2 2.11008 -0.00007 0.00048 0.00000 0.00048 2.11057 A3 2.02498 0.00000 0.00003 0.00000 0.00003 2.02501 A4 2.07065 -0.00008 0.00047 0.00000 0.00047 2.07112 A5 2.10062 -0.00001 0.00024 0.00000 0.00024 2.10086 A6 2.11192 0.00009 -0.00072 0.00000 -0.00072 2.11120 A7 2.07313 0.00004 -0.00007 0.00000 -0.00007 2.07306 A8 2.10354 -0.00006 0.00033 0.00000 0.00033 2.10387 A9 2.10651 0.00003 -0.00026 0.00000 -0.00026 2.10625 A10 2.06949 0.00009 -0.00046 0.00000 -0.00046 2.06903 A11 2.11621 -0.00002 0.00010 0.00000 0.00010 2.11631 A12 2.09748 -0.00007 0.00036 0.00000 0.00036 2.09784 A13 2.14975 -0.00010 0.00041 0.00000 0.00040 2.15016 A14 2.11021 0.00004 -0.00009 0.00000 -0.00009 2.11012 A15 2.02322 0.00006 -0.00032 0.00000 -0.00032 2.02290 A16 2.05523 -0.00001 0.00017 0.00000 0.00017 2.05540 A17 2.90165 0.00036 0.00632 0.00000 0.00620 2.90785 A18 1.62598 -0.00001 -0.00011 0.00000 0.00085 1.62683 A19 2.62338 -0.00006 -0.00299 0.00000 -0.00392 2.61946 A20 2.84446 0.00000 -0.00216 0.00000 -0.00223 2.84223 A21 2.42516 0.00006 -0.00206 0.00000 -0.00219 2.42297 A22 2.43234 -0.00001 -0.00153 0.00000 -0.00162 2.43072 A23 2.84250 -0.00005 0.00011 0.00000 0.00001 2.84252 A24 3.17966 0.00036 0.01512 0.00000 0.01540 3.19506 A25 3.15719 0.00020 -0.00029 0.00000 -0.00049 3.15670 D1 -0.00102 0.00004 0.00081 0.00000 0.00081 -0.00020 D2 3.13806 0.00009 -0.00200 0.00000 -0.00200 3.13606 D3 -3.13959 -0.00009 0.00320 0.00000 0.00320 -3.13639 D4 -0.00051 -0.00005 0.00039 0.00000 0.00039 -0.00013 D5 0.00075 -0.00002 -0.00005 0.00000 -0.00006 0.00070 D6 3.13947 0.00010 -0.00234 0.00000 -0.00234 3.13713 D7 -0.00048 0.00001 -0.00123 0.00000 -0.00123 -0.00172 D8 -3.14129 -0.00002 -0.00087 0.00000 -0.00088 3.14102 D9 -3.13954 -0.00004 0.00160 0.00000 0.00160 -3.13794 D10 0.00283 -0.00007 0.00195 0.00000 0.00196 0.00479 D11 0.36016 -0.00006 0.00151 0.00000 0.00153 0.36168 D12 -2.78401 -0.00002 -0.00136 0.00000 -0.00135 -2.78536 D13 0.00212 -0.00007 0.00094 0.00000 0.00094 0.00306 D14 -3.13892 -0.00007 0.00249 0.00000 0.00249 -3.13643 D15 -3.14026 -0.00004 0.00058 0.00000 0.00058 -3.13967 D16 0.00189 -0.00004 0.00214 0.00000 0.00214 0.00403 D17 -0.00249 0.00009 -0.00019 0.00000 -0.00019 -0.00267 D18 -3.14038 -0.00005 0.00152 0.00000 0.00152 -3.13886 D19 3.13856 0.00009 -0.00173 0.00000 -0.00173 3.13683 D20 0.00067 -0.00005 -0.00002 0.00000 -0.00002 0.00064 D21 0.00103 -0.00004 -0.00026 0.00000 -0.00026 0.00077 D22 3.13910 0.00009 -0.00189 0.00000 -0.00189 3.13721 D23 0.02969 -0.00016 -0.00380 0.00000 -0.00398 0.02572 D24 -0.20486 -0.00002 -0.06171 0.00000 -0.06141 -0.26628 D25 -2.87508 -0.00006 0.05627 0.00000 0.05637 -2.81871 D26 0.00146 0.00003 -0.00279 0.00000 -0.00288 -0.00142 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.366666 0.001800 NO RMS Displacement 0.119781 0.001200 NO Predicted change in Energy=-4.651856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 23:30:55 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862041 0.058330 0.165150 2 6 0 -0.924030 0.004524 1.571517 3 6 0 0.280066 -0.072735 2.298541 4 6 0 1.498001 -0.095309 1.592389 5 6 0 1.461601 -0.035795 0.185544 6 7 0 0.306987 0.039464 -0.525983 7 1 0 0.267812 -0.115178 3.384811 8 1 0 -1.768189 0.123336 -0.431984 9 1 0 -1.883088 0.027536 2.080005 10 1 0 2.449958 -0.159078 2.112229 11 1 0 2.379131 -0.053220 -0.398161 12 47 0 -9.521773 0.258428 6.673429 13 47 0 -11.010742 -0.435538 4.551851 14 47 0 -11.802592 -1.331651 2.054025 15 47 0 -13.844682 -0.612046 3.802993 16 47 0 -16.262842 -0.169185 4.877397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408760 0.000000 3 C 2.423416 1.408680 0.000000 4 C 2.762320 2.424177 1.408023 0.000000 5 C 2.325637 2.759308 2.421188 1.408573 0.000000 6 N 1.358177 2.432309 2.826880 2.433963 1.358333 7 H 3.416561 2.173212 1.087167 2.174060 3.415661 8 H 1.087152 2.177323 3.419000 3.848882 3.292144 9 H 2.170290 1.085764 2.176476 3.418278 3.844469 10 H 3.848080 3.420955 2.179587 1.086518 2.168908 11 H 3.291650 3.846276 3.417406 2.177258 1.087601 12 Ag 10.834607 10.000758 10.738964 12.139915 12.759848 13 Ag 11.067213 10.527004 11.519174 12.858570 13.220581 14 Ag 11.189082 10.970929 12.150526 13.365905 13.457685 15 Ag 13.499344 13.126420 14.214877 15.509730 15.738498 16 Ag 16.107195 15.691978 16.742986 18.062233 18.335407 6 7 8 9 10 6 N 0.000000 7 H 3.914046 0.000000 8 H 2.078996 4.332449 0.000000 9 H 3.404078 2.519773 2.516440 0.000000 10 H 3.404689 2.526491 4.934121 4.337183 0.000000 11 H 2.078151 4.332711 4.151215 4.930958 2.513619 12 Ag 12.185401 10.333952 10.517757 8.916409 12.818003 13 Ag 12.413743 11.343297 10.515499 9.467762 13.682786 14 Ag 12.457058 12.204321 10.439658 10.012223 14.300822 15 Ag 14.813313 14.127429 12.818639 12.101962 16.388385 16 Ag 17.429838 16.597989 15.439237 14.650645 18.916002 11 12 13 14 15 11 H 0.000000 12 Ag 13.846878 0.000000 13 Ag 14.280668 2.683228 0.000000 14 Ag 14.448836 5.391603 2.769329 0.000000 15 Ag 16.768247 5.261623 2.936522 2.783317 0.000000 16 Ag 19.374419 6.989320 5.268916 5.405237 2.682902 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2884080 0.0339487 0.0305620 Leave Link 202 at Sun Jun 1 23:30:58 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 881.4153574268 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 23:30:58 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2379 LenP2D= 10178. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1034 NPtTot= 184222 NUsed= 188908 NTot= 188924 NSgBfM= 153 153 153 153. Leave Link 302 at Sun Jun 1 23:31:04 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 23:31:05 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= 7697.32330505540 Leave Link 401 at Sun Jun 1 23:31:26 2008, MaxMem= 62914560 cpu: 20.3 (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= 188908 LGW= 188907. 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= -977.298120914858 Grad=1.520D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772981209149D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772982871088D+02 DE=-1.66D-04 ILin= 3 X=4.243D-01 Y=-9.772983406346D+02 DE=-2.20D-04 ILin= 4 X=6.000D-01 Y=-9.772984010163D+02 DE=-2.80D-04 ILin= 5 X=8.485D-01 Y=-9.772984557770D+02 DE=-3.35D-04 ILin= 6 X=1.200D+00 Y=-9.772984719514D+02 DE=-3.51D-04 ILin= 7 X=1.697D+00 Y=-9.772983722747D+02 DE=-2.51D-04 An expanding polynomial of degree 7 produced 1.1035 Iteration 2 EE= -977.298474659492 Delta-E= -0.000353744633 Grad=1.552D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.03D-05 Max=6.53D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.77D-05 Max=5.54D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-05 Max=5.62D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.97D-06 Max=2.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.98D-06 Max=9.75D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-06 Max=5.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-06 Max=3.21D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.24D-07 Max=2.55D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.55D-07 Max=1.01D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.22D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-08 Max=1.89D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.15D-08 Max=8.86D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=5.05D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=2.71D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.52D-09 Max=2.33D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.09D-09 Max=7.53D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.47 degrees. ILin= 1 X=0.000D+00 Y=-9.772984746595D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984777042D+02 DE=-3.04D-06 ILin= 3 X=1.414D+00 Y=-9.772984771821D+02 DE=-2.52D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772984746604D+02 DE=-8.70D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.772984675279D+02 DE= 7.13D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.772984503094D+02 DE= 2.44D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.772984116922D+02 DE= 6.30D-05 An expanding polynomial of degree 7 produced 1.0001 Iteration 3 EE= -977.298477704232 Delta-E= -0.000003044741 Grad=1.306D-05 QCNR: CnvC1=1.31D-10 CnvC2=1.31D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.86D-08 Max=4.22D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-08 Max=3.65D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.79D-09 Max=1.81D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-09 Max=1.16D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-09 Max=7.52D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.24D-09 Max=3.36D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.52D-10 Max=1.90D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-10 Max=8.42D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-10 Max=3.91D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.71D-11 Max=2.69D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.55D-11 Max=8.95D-10 Linear equations converged to 1.306D-10 1.306D-09 after 10 iterations. Angle between quadratic step and gradient= 54.30 degrees. ILin= 1 X=0.000D+00 Y=-9.772984777042D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984777043D+02 DE=-2.55D-11 Iteration 4 EE= -977.298477704258 Delta-E= -0.000000000025 Grad=1.167D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298477704 a.u. after 4 cycles Convg = 0.1167D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 23:44:53 2008, MaxMem= 62914560 cpu: 803.5 (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= 3240 NPrTT= 20363 LenC2= 2379 LenP2D= 10178. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 23:45:04 2008, MaxMem= 62914560 cpu: 9.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 23:45:04 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 Sun Jun 1 23:46:03 2008, MaxMem= 62914560 cpu: 58.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36615902D+01 5.21695048D-01-8.03905671D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095395 0.000432004 0.000274574 2 6 0.000525523 0.000372822 0.000888474 3 6 -0.000441097 -0.000185605 -0.000191623 4 6 -0.000085931 -0.000020787 -0.000219982 5 6 -0.000056126 -0.000553862 -0.000227827 6 7 0.000590198 0.000039170 -0.000066359 7 1 -0.000113623 -0.000007733 -0.000098024 8 1 -0.000011961 -0.000250961 0.000087373 9 1 -0.000481524 -0.000194616 -0.000400210 10 1 -0.000000988 0.000177119 -0.000042442 11 1 0.000051532 0.000189889 -0.000007206 12 47 0.000192129 0.000086746 0.000164271 13 47 0.000148754 -0.000045051 0.000103032 14 47 -0.000439737 0.000128970 0.000101296 15 47 0.000388947 -0.000187643 -0.000422046 16 47 -0.000170700 0.000019539 0.000056700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888474 RMS 0.000282574 Leave Link 716 at Sun Jun 1 23:46:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000590968 RMS 0.000179676 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05786232 RMS(Int)= 0.05047945 Iteration 2 RMS(Cart)= 0.04526417 RMS(Int)= 0.01648261 Iteration 3 RMS(Cart)= 0.02384681 RMS(Int)= 0.00017967 Iteration 4 RMS(Cart)= 0.00000787 RMS(Int)= 0.00017961 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66217 -0.00001 -0.00001 0.00000 -0.00001 2.66216 R2 2.56658 0.00047 -0.00040 0.00000 -0.00040 2.56618 R3 2.05442 -0.00005 0.00008 0.00000 0.00008 2.05450 R4 2.66202 -0.00059 0.00063 0.00000 0.00063 2.66265 R5 2.05180 0.00013 -0.00023 0.00000 -0.00023 2.05157 R6 2.66078 0.00025 0.00004 0.00000 0.00004 2.66082 R7 2.05445 -0.00010 0.00015 0.00000 0.00015 2.05460 R8 2.66182 -0.00005 -0.00009 0.00000 -0.00010 2.66172 R9 2.05322 -0.00003 0.00002 0.00000 0.00002 2.05324 R10 2.56688 -0.00035 0.00054 0.00000 0.00054 2.56741 R11 2.05527 0.00004 -0.00001 0.00000 -0.00001 2.05526 R12 16.84957 -0.00006 -0.48586 0.00000 -0.48587 16.36370 R13 17.89148 -0.00005 -0.50607 0.00000 -0.50605 17.38542 R14 5.07057 0.00023 -0.00089 0.00000 -0.00090 5.06967 R15 5.23327 0.00019 -0.00152 0.00000 -0.00163 5.23164 R16 5.54922 0.00016 -0.02078 0.00000 -0.02088 5.52834 R17 5.25971 -0.00049 0.00783 0.00000 0.00804 5.26775 R18 5.06995 0.00018 -0.00125 0.00000 -0.00125 5.06870 A1 2.14760 0.00020 -0.00052 0.00000 -0.00052 2.14708 A2 2.11057 -0.00019 0.00048 0.00000 0.00048 2.11105 A3 2.02501 -0.00002 0.00003 0.00000 0.00003 2.02503 A4 2.07112 -0.00020 0.00047 0.00000 0.00047 2.07159 A5 2.10086 0.00002 0.00024 0.00000 0.00024 2.10110 A6 2.11120 0.00019 -0.00072 0.00000 -0.00073 2.11047 A7 2.07306 0.00007 -0.00007 0.00000 -0.00007 2.07300 A8 2.10387 -0.00015 0.00033 0.00000 0.00033 2.10420 A9 2.10625 0.00008 -0.00026 0.00000 -0.00026 2.10599 A10 2.06903 0.00021 -0.00046 0.00000 -0.00046 2.06857 A11 2.11631 -0.00007 0.00010 0.00000 0.00010 2.11641 A12 2.09784 -0.00015 0.00036 0.00000 0.00036 2.09820 A13 2.15016 -0.00021 0.00040 0.00000 0.00040 2.15056 A14 2.11012 0.00010 -0.00009 0.00000 -0.00009 2.11003 A15 2.02290 0.00012 -0.00032 0.00000 -0.00032 2.02258 A16 2.05540 -0.00007 0.00017 0.00000 0.00017 2.05557 A17 2.90785 0.00033 0.00620 0.00000 0.00608 2.91392 A18 1.62683 -0.00002 0.00085 0.00000 0.00179 1.62862 A19 2.61946 -0.00009 -0.00392 0.00000 -0.00487 2.61459 A20 2.84223 0.00008 -0.00223 0.00000 -0.00225 2.83997 A21 2.42297 0.00009 -0.00219 0.00000 -0.00233 2.42064 A22 2.43072 0.00003 -0.00162 0.00000 -0.00169 2.42902 A23 2.84252 -0.00007 0.00001 0.00000 -0.00006 2.84246 A24 3.19506 0.00031 0.01540 0.00000 0.01572 3.21078 A25 3.15670 0.00029 -0.00049 0.00000 -0.00071 3.15599 D1 -0.00020 0.00004 0.00081 0.00000 0.00081 0.00061 D2 3.13606 0.00015 -0.00200 0.00000 -0.00201 3.13405 D3 -3.13639 -0.00019 0.00320 0.00000 0.00321 -3.13318 D4 -0.00013 -0.00008 0.00039 0.00000 0.00038 0.00026 D5 0.00070 -0.00003 -0.00006 0.00000 -0.00006 0.00064 D6 3.13713 0.00019 -0.00234 0.00000 -0.00234 3.13479 D7 -0.00172 0.00003 -0.00123 0.00000 -0.00124 -0.00295 D8 3.14102 -0.00001 -0.00088 0.00000 -0.00088 3.14014 D9 -3.13794 -0.00008 0.00160 0.00000 0.00160 -3.13634 D10 0.00479 -0.00013 0.00196 0.00000 0.00196 0.00674 D11 0.36168 -0.00010 0.00153 0.00000 0.00154 0.36323 D12 -2.78536 0.00002 -0.00135 0.00000 -0.00134 -2.78670 D13 0.00306 -0.00010 0.00094 0.00000 0.00094 0.00400 D14 -3.13643 -0.00014 0.00249 0.00000 0.00249 -3.13393 D15 -3.13967 -0.00006 0.00058 0.00000 0.00058 -3.13909 D16 0.00403 -0.00010 0.00214 0.00000 0.00214 0.00616 D17 -0.00267 0.00011 -0.00019 0.00000 -0.00019 -0.00286 D18 -3.13886 -0.00011 0.00152 0.00000 0.00152 -3.13735 D19 3.13683 0.00015 -0.00173 0.00000 -0.00173 3.13511 D20 0.00064 -0.00007 -0.00002 0.00000 -0.00002 0.00062 D21 0.00077 -0.00004 -0.00026 0.00000 -0.00026 0.00051 D22 3.13721 0.00016 -0.00189 0.00000 -0.00189 3.13532 D23 0.02572 -0.00035 -0.00398 0.00000 -0.00418 0.02154 D24 -0.26628 0.00011 -0.06141 0.00000 -0.06106 -0.32734 D25 -2.81871 0.00001 0.05637 0.00000 0.05647 -2.76224 D26 -0.00142 -0.00002 -0.00288 0.00000 -0.00298 -0.00440 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.373033 0.001800 NO RMS Displacement 0.120094 0.001200 NO Predicted change in Energy=-3.836152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 23:46:06 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941825 0.042997 0.178711 2 6 0 -1.009730 -0.003538 1.585060 3 6 0 0.191656 -0.064957 2.318689 4 6 0 1.413230 -0.081109 1.618626 5 6 0 1.382614 -0.030131 0.211359 6 7 0 0.230630 0.030751 -0.506324 7 1 0 0.174711 -0.100611 3.405219 8 1 0 -1.845456 0.098778 -0.423230 9 1 0 -1.970964 0.015558 2.089331 10 1 0 2.363134 -0.135020 2.143331 11 1 0 2.302860 -0.044414 -0.368135 12 47 0 -9.339510 0.200787 6.633956 13 47 0 -10.833782 -0.469236 4.509014 14 47 0 -11.630183 -1.378069 2.018195 15 47 0 -13.658366 -0.578143 3.755188 16 47 0 -16.065441 -0.071761 4.824763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408756 0.000000 3 C 2.424034 1.409012 0.000000 4 C 2.763158 2.424434 1.408045 0.000000 5 C 2.325818 2.758817 2.420833 1.408523 0.000000 6 N 1.357967 2.431780 2.826902 2.434433 1.358617 7 H 3.417254 2.173776 1.087246 2.173988 3.415368 8 H 1.087195 2.177644 3.419759 3.849749 3.292378 9 H 2.170333 1.085644 2.176238 3.418139 3.843871 10 H 3.848919 3.421282 2.179673 1.086527 2.169087 11 H 3.291605 3.845763 3.417108 2.177156 1.087598 12 Ag 10.593215 9.742604 10.465910 11.868211 12.500681 13 Ag 10.810399 10.260525 11.248167 12.589452 12.957738 14 Ag 10.938195 10.717786 11.898337 13.113824 13.206607 15 Ag 13.224501 12.846307 13.933772 15.230396 15.462539 16 Ag 15.821591 15.400479 16.449124 17.770294 18.047711 6 7 8 9 10 6 N 0.000000 7 H 3.914147 0.000000 8 H 2.078861 4.333341 0.000000 9 H 3.403626 2.519717 2.517070 0.000000 10 H 3.405249 2.526409 4.934990 4.337049 0.000000 11 H 2.078192 4.332479 4.151152 4.930345 2.513823 12 Ag 11.941528 10.051666 10.294423 8.659296 12.539153 13 Ag 12.158323 11.069831 10.268383 9.199970 13.411441 14 Ag 12.208065 11.954549 10.192277 9.759496 14.048976 15 Ag 14.540820 13.845740 12.548397 11.820446 16.108473 16 Ag 17.146222 16.302100 15.158447 14.357734 18.622741 11 12 13 14 15 11 H 0.000000 12 Ag 13.588016 0.000000 13 Ag 14.019216 2.682752 0.000000 14 Ag 14.198693 5.389361 2.768467 0.000000 15 Ag 16.493859 5.248481 2.925472 2.787572 0.000000 16 Ag 19.088254 6.970338 5.256229 5.408769 2.682242 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2868542 0.0351248 0.0315564 Leave Link 202 at Sun Jun 1 23:46:08 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 885.2894958095 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 23:46:09 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2414 LenP2D= 10261. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1034 NPtTot= 184076 NUsed= 188762 NTot= 188778 NSgBfM= 154 154 154 154. Leave Link 302 at Sun Jun 1 23:46:15 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 23:46:16 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. 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= 7694.14151971409 Leave Link 401 at Sun Jun 1 23:46:37 2008, MaxMem= 62914560 cpu: 20.5 (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= 188762 LGW= 188761. 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= -977.298155304261 Grad=1.528D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772981553043D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772983235162D+02 DE=-1.68D-04 ILin= 3 X=4.243D-01 Y=-9.772983776940D+02 DE=-2.22D-04 ILin= 4 X=6.000D-01 Y=-9.772984388143D+02 DE=-2.84D-04 ILin= 5 X=8.485D-01 Y=-9.772984942520D+02 DE=-3.39D-04 ILin= 6 X=1.200D+00 Y=-9.772985106489D+02 DE=-3.55D-04 ILin= 7 X=1.697D+00 Y=-9.772984098161D+02 DE=-2.55D-04 An expanding polynomial of degree 7 produced 1.1036 Iteration 2 EE= -977.298513381620 Delta-E= -0.000358077359 Grad=1.568D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.09D-05 Max=7.21D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-05 Max=5.76D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.64D-05 Max=5.69D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.39D-06 Max=2.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.11D-06 Max=1.01D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.31D-06 Max=5.11D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-06 Max=3.22D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.45D-07 Max=2.53D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.73D-07 Max=1.06D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-07 Max=4.30D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.47D-08 Max=2.02D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.34D-08 Max=9.35D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-08 Max=5.22D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-08 Max=2.64D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.81D-09 Max=2.31D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.23D-09 Max=7.98D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.64 degrees. ILin= 1 X=0.000D+00 Y=-9.772985133816D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985164903D+02 DE=-3.11D-06 ILin= 3 X=1.414D+00 Y=-9.772985159571D+02 DE=-2.58D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298516490256 Delta-E= -0.000003108637 Grad=1.399D-05 QCNR: CnvC1=1.40D-10 CnvC2=1.40D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-08 Max=4.54D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.28D-08 Max=4.07D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-09 Max=2.01D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.10D-09 Max=1.22D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.77D-09 Max=1.04D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-09 Max=4.56D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.88D-10 Max=1.67D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.34D-10 Max=8.44D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.94D-10 Max=4.42D-09 LinEq1: Iter= 9 NonCon= 1 RMS=9.58D-11 Max=2.10D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.69D-11 Max=9.31D-10 Linear equations converged to 1.399D-10 1.399D-09 after 10 iterations. Angle between quadratic step and gradient= 53.85 degrees. ILin= 1 X=0.000D+00 Y=-9.772985164903D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985164903D+02 DE=-2.86D-11 Iteration 4 EE= -977.298516490285 Delta-E= -0.000000000029 Grad=1.201D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298516490 a.u. after 4 cycles Convg = 0.1201D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Sun Jun 1 23:58:50 2008, MaxMem= 62914560 cpu: 730.0 (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= 3240 NPrTT= 20363 LenC2= 2414 LenP2D= 10261. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 1 23:59:01 2008, MaxMem= 62914560 cpu: 9.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 23:59:01 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 Mon Jun 2 00:00:01 2008, MaxMem= 62914560 cpu: 58.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.32940605D+01 5.17091464D-01-7.95203611D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099824 0.000595583 0.000421605 2 6 0.000683849 0.000605147 0.001161906 3 6 -0.000606259 -0.000269078 -0.000331835 4 6 -0.000220159 -0.000106127 -0.000270790 5 6 -0.000141657 -0.000737044 -0.000423989 6 7 0.000960189 0.000046613 -0.000073449 7 1 -0.000182985 -0.000019335 -0.000161198 8 1 -0.000009657 -0.000370658 0.000146800 9 1 -0.000578948 -0.000288217 -0.000395924 10 1 0.000002886 0.000274177 -0.000060782 11 1 0.000063188 0.000265386 -0.000013414 12 47 0.000232258 0.000130373 0.000207308 13 47 0.000386606 -0.000068154 0.000190982 14 47 -0.000608050 0.000209366 0.000158468 15 47 0.000401890 -0.000332812 -0.000647510 16 47 -0.000283325 0.000064781 0.000091822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161906 RMS 0.000396784 Leave Link 716 at Mon Jun 2 00:00:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000933885 RMS 0.000266606 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05822708 RMS(Int)= 0.05048025 Iteration 2 RMS(Cart)= 0.04528173 RMS(Int)= 0.01648405 Iteration 3 RMS(Cart)= 0.02384280 RMS(Int)= 0.00018418 Iteration 4 RMS(Cart)= 0.00000839 RMS(Int)= 0.00018411 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66216 -0.00001 -0.00001 0.00000 -0.00001 2.66215 R2 2.56618 0.00070 -0.00040 0.00000 -0.00040 2.56579 R3 2.05450 -0.00009 0.00008 0.00000 0.00008 2.05458 R4 2.66265 -0.00093 0.00063 0.00000 0.00063 2.66327 R5 2.05157 0.00021 -0.00023 0.00000 -0.00023 2.05134 R6 2.66082 0.00030 0.00004 0.00000 0.00004 2.66086 R7 2.05460 -0.00016 0.00015 0.00000 0.00015 2.05475 R8 2.66172 -0.00004 -0.00010 0.00000 -0.00010 2.66163 R9 2.05324 -0.00004 0.00002 0.00000 0.00002 2.05325 R10 2.56741 -0.00062 0.00054 0.00000 0.00054 2.56795 R11 2.05526 0.00006 -0.00001 0.00000 -0.00001 2.05526 R12 16.36370 -0.00008 -0.48588 0.00000 -0.48590 15.87779 R13 17.38542 -0.00004 -0.50606 0.00000 -0.50603 16.87940 R14 5.06967 0.00029 -0.00090 0.00000 -0.00091 5.06876 R15 5.23164 0.00025 -0.00163 0.00000 -0.00173 5.22991 R16 5.52834 0.00041 -0.02088 0.00000 -0.02099 5.50735 R17 5.26775 -0.00068 0.00804 0.00000 0.00826 5.27600 R18 5.06870 0.00030 -0.00125 0.00000 -0.00125 5.06745 A1 2.14708 0.00034 -0.00052 0.00000 -0.00052 2.14657 A2 2.11105 -0.00031 0.00048 0.00000 0.00048 2.11152 A3 2.02503 -0.00004 0.00003 0.00000 0.00002 2.02506 A4 2.07159 -0.00033 0.00047 0.00000 0.00047 2.07205 A5 2.10110 0.00004 0.00024 0.00000 0.00024 2.10134 A6 2.11047 0.00029 -0.00073 0.00000 -0.00073 2.10974 A7 2.07300 0.00010 -0.00007 0.00000 -0.00007 2.07293 A8 2.10420 -0.00024 0.00033 0.00000 0.00033 2.10453 A9 2.10599 0.00014 -0.00026 0.00000 -0.00026 2.10573 A10 2.06857 0.00034 -0.00046 0.00000 -0.00046 2.06811 A11 2.11641 -0.00011 0.00010 0.00000 0.00010 2.11651 A12 2.09820 -0.00023 0.00036 0.00000 0.00036 2.09855 A13 2.15056 -0.00032 0.00040 0.00000 0.00040 2.15096 A14 2.11003 0.00015 -0.00009 0.00000 -0.00009 2.10994 A15 2.02258 0.00017 -0.00032 0.00000 -0.00032 2.02225 A16 2.05557 -0.00013 0.00017 0.00000 0.00017 2.05573 A17 2.91392 0.00029 0.00608 0.00000 0.00594 2.91986 A18 1.62862 -0.00006 0.00179 0.00000 0.00272 1.63134 A19 2.61459 -0.00014 -0.00487 0.00000 -0.00583 2.60876 A20 2.83997 0.00016 -0.00225 0.00000 -0.00223 2.83774 A21 2.42064 0.00011 -0.00233 0.00000 -0.00248 2.41816 A22 2.42902 0.00006 -0.00169 0.00000 -0.00174 2.42728 A23 2.84246 -0.00007 -0.00006 0.00000 -0.00011 2.84235 A24 3.21078 0.00026 0.01572 0.00000 0.01606 3.22684 A25 3.15599 0.00039 -0.00071 0.00000 -0.00096 3.15502 D1 0.00061 0.00003 0.00081 0.00000 0.00082 0.00143 D2 3.13405 0.00022 -0.00201 0.00000 -0.00202 3.13203 D3 -3.13318 -0.00029 0.00321 0.00000 0.00321 -3.12997 D4 0.00026 -0.00010 0.00038 0.00000 0.00038 0.00064 D5 0.00064 -0.00004 -0.00006 0.00000 -0.00006 0.00058 D6 3.13479 0.00027 -0.00234 0.00000 -0.00234 3.13245 D7 -0.00295 0.00006 -0.00124 0.00000 -0.00124 -0.00419 D8 3.14014 0.00000 -0.00088 0.00000 -0.00088 3.13925 D9 -3.13634 -0.00013 0.00160 0.00000 0.00160 -3.13474 D10 0.00674 -0.00018 0.00196 0.00000 0.00196 0.00871 D11 0.36323 -0.00013 0.00154 0.00000 0.00157 0.36480 D12 -2.78670 0.00006 -0.00134 0.00000 -0.00132 -2.78802 D13 0.00400 -0.00013 0.00094 0.00000 0.00094 0.00494 D14 -3.13393 -0.00021 0.00249 0.00000 0.00250 -3.13144 D15 -3.13909 -0.00008 0.00058 0.00000 0.00058 -3.13851 D16 0.00616 -0.00015 0.00214 0.00000 0.00214 0.00830 D17 -0.00286 0.00013 -0.00019 0.00000 -0.00019 -0.00305 D18 -3.13735 -0.00016 0.00152 0.00000 0.00152 -3.13583 D19 3.13511 0.00021 -0.00173 0.00000 -0.00173 3.13338 D20 0.00062 -0.00008 -0.00002 0.00000 -0.00002 0.00060 D21 0.00051 -0.00005 -0.00026 0.00000 -0.00026 0.00024 D22 3.13532 0.00023 -0.00189 0.00000 -0.00189 3.13344 D23 0.02154 -0.00051 -0.00418 0.00000 -0.00440 0.01714 D24 -0.32734 0.00025 -0.06106 0.00000 -0.06066 -0.38799 D25 -2.76224 0.00012 0.05647 0.00000 0.05657 -2.70567 D26 -0.00440 -0.00005 -0.00298 0.00000 -0.00307 -0.00747 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.379513 0.001800 NO RMS Displacement 0.120441 0.001200 NO Predicted change in Energy=-3.164056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 00:00:04 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021717 0.027455 0.192684 2 6 0 -1.095481 -0.011988 1.598950 3 6 0 0.103082 -0.057350 2.338974 4 6 0 1.328158 -0.066694 1.644887 5 6 0 1.303284 -0.024101 0.237278 6 7 0 0.154022 0.022201 -0.486369 7 1 0 0.081470 -0.086344 3.425699 8 1 0 -1.922798 0.073864 -0.413934 9 1 0 -2.058812 0.002914 2.099085 10 1 0 2.275962 -0.110579 2.174320 11 1 0 2.226168 -0.034955 -0.338074 12 47 0 -9.157079 0.143780 6.592543 13 47 0 -10.657054 -0.503274 4.465110 14 47 0 -11.460088 -1.424389 1.981966 15 47 0 -13.470931 -0.544715 3.707543 16 47 0 -15.864612 0.026059 4.773089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408751 0.000000 3 C 2.424650 1.409343 0.000000 4 C 2.763995 2.424692 1.408068 0.000000 5 C 2.326000 2.758327 2.420478 1.408472 0.000000 6 N 1.357756 2.431251 2.826922 2.434902 1.358901 7 H 3.417946 2.174340 1.087326 2.173915 3.415073 8 H 1.087238 2.177963 3.420513 3.850612 3.292609 9 H 2.170376 1.085525 2.175998 3.417998 3.843272 10 H 3.849755 3.421608 2.179759 1.086535 2.169265 11 H 3.291558 3.845249 3.416809 2.177054 1.087595 12 Ag 10.351611 9.484176 10.192344 11.595852 12.240783 13 Ag 10.553437 9.993994 10.977242 12.320291 12.694639 14 Ag 10.689667 10.467409 11.649170 12.864532 12.957947 15 Ag 12.948534 12.565099 13.651532 14.949785 15.185229 16 Ag 15.533565 15.106417 16.152372 17.475285 17.757047 6 7 8 9 10 6 N 0.000000 7 H 3.914246 0.000000 8 H 2.078724 4.334228 0.000000 9 H 3.403172 2.519659 2.517696 0.000000 10 H 3.405808 2.526327 4.935854 4.336912 0.000000 11 H 2.078232 4.332246 4.151086 4.929730 2.514025 12 Ag 11.697110 9.768963 10.071267 8.402166 12.259682 13 Ag 11.902631 10.796763 10.021247 8.932192 13.140199 14 Ag 11.961306 11.708214 9.947110 9.509726 13.800078 15 Ag 14.267082 13.563079 12.277157 11.537915 15.827314 16 Ag 16.859968 16.003300 14.875539 14.062394 18.326284 11 12 13 14 15 11 H 0.000000 12 Ag 13.328305 0.000000 13 Ag 13.757446 2.682271 0.000000 14 Ag 13.950868 5.387062 2.767549 0.000000 15 Ag 16.218070 5.235129 2.914366 2.791941 0.000000 16 Ag 18.799043 6.950919 5.243444 5.412393 2.681582 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2849906 0.0363608 0.0326051 Leave Link 202 at Mon Jun 2 00:00:06 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 889.3244807430 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 00:00:07 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= 3240 NPrTT= 20363 LenC2= 2445 LenP2D= 10352. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1034 NPtTot= 184076 NUsed= 188762 NTot= 188778 NSgBfM= 154 154 154 154. Leave Link 302 at Mon Jun 2 00:00:14 2008, MaxMem= 62914560 cpu: 5.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 00:00:15 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= 7690.83592730841 Leave Link 401 at Mon Jun 2 00:00:36 2008, MaxMem= 62914560 cpu: 20.8 (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= 188762 LGW= 188761. 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= -977.298181584645 Grad=1.537D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772981815846D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772983523644D+02 DE=-1.71D-04 ILin= 3 X=4.243D-01 Y=-9.772984073715D+02 DE=-2.26D-04 ILin= 4 X=6.000D-01 Y=-9.772984694300D+02 DE=-2.88D-04 ILin= 5 X=8.485D-01 Y=-9.772985257254D+02 DE=-3.44D-04 ILin= 6 X=1.200D+00 Y=-9.772985423971D+02 DE=-3.61D-04 ILin= 7 X=1.697D+00 Y=-9.772984400759D+02 DE=-2.58D-04 An expanding polynomial of degree 7 produced 1.1037 Iteration 2 EE= -977.298545163880 Delta-E= -0.000363579235 Grad=1.589D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-05 Max=7.94D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.89D-05 Max=6.00D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.69D-05 Max=5.75D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.81D-06 Max=2.59D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.26D-06 Max=1.03D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.38D-06 Max=5.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-06 Max=3.24D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.70D-07 Max=2.50D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.92D-07 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.87D-07 Max=4.73D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.78D-08 Max=2.14D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.49D-08 Max=9.86D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-08 Max=5.36D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-08 Max=2.43D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.92D-09 Max=2.27D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.33D-09 Max=8.11D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.83 degrees. ILin= 1 X=0.000D+00 Y=-9.772985451639D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985483517D+02 DE=-3.19D-06 ILin= 3 X=1.414D+00 Y=-9.772985478050D+02 DE=-2.64D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298548351679 Delta-E= -0.000003187799 Grad=1.482D-05 QCNR: CnvC1=1.48D-10 CnvC2=1.48D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.07D-08 Max=4.74D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-08 Max=4.23D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.57D-09 Max=2.08D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-09 Max=1.25D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-09 Max=1.03D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-09 Max=4.84D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.34D-10 Max=1.81D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-10 Max=9.42D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.98D-10 Max=4.44D-09 LinEq1: Iter= 9 NonCon= 1 RMS=9.41D-11 Max=2.59D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.89D-11 Max=1.10D-09 Linear equations converged to 1.482D-10 1.482D-09 after 10 iterations. Angle between quadratic step and gradient= 53.05 degrees. ILin= 1 X=0.000D+00 Y=-9.772985483517D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985483517D+02 DE=-3.34D-11 Iteration 4 EE= -977.298548351712 Delta-E= -0.000000000033 Grad=1.227D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298548352 a.u. after 4 cycles Convg = 0.1227D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 00:12:54 2008, MaxMem= 62914560 cpu: 734.6 (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= 3240 NPrTT= 20363 LenC2= 2445 LenP2D= 10352. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 00:13:04 2008, MaxMem= 62914560 cpu: 9.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 00:13:05 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 Mon Jun 2 00:14:05 2008, MaxMem= 62914560 cpu: 58.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.29241940D+01 5.12386862D-01-7.86403842D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108569 0.000760881 0.000566521 2 6 0.000833623 0.000845111 0.001435696 3 6 -0.000768079 -0.000357638 -0.000471745 4 6 -0.000352234 -0.000194907 -0.000322854 5 6 -0.000222403 -0.000924380 -0.000618598 6 7 0.001331147 0.000060845 -0.000078746 7 1 -0.000252602 -0.000033000 -0.000225002 8 1 -0.000006182 -0.000489837 0.000207926 9 1 -0.000675261 -0.000383955 -0.000391170 10 1 0.000006085 0.000371230 -0.000079767 11 1 0.000074135 0.000340993 -0.000020756 12 47 0.000278623 0.000172674 0.000256449 13 47 0.000655444 -0.000090959 0.000284332 14 47 -0.000767667 0.000297850 0.000209779 15 47 0.000365177 -0.000509184 -0.000876887 16 47 -0.000391235 0.000134277 0.000124822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435696 RMS 0.000517223 Leave Link 716 at Mon Jun 2 00:14:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001276768 RMS 0.000359521 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05865048 RMS(Int)= 0.05048125 Iteration 2 RMS(Cart)= 0.04530099 RMS(Int)= 0.01648560 Iteration 3 RMS(Cart)= 0.02383759 RMS(Int)= 0.00019017 Iteration 4 RMS(Cart)= 0.00000894 RMS(Int)= 0.00019010 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66215 -0.00002 -0.00001 0.00000 -0.00001 2.66214 R2 2.56579 0.00093 -0.00040 0.00000 -0.00040 2.56539 R3 2.05458 -0.00013 0.00008 0.00000 0.00008 2.05466 R4 2.66327 -0.00128 0.00063 0.00000 0.00063 2.66390 R5 2.05134 0.00029 -0.00023 0.00000 -0.00022 2.05112 R6 2.66086 0.00036 0.00004 0.00000 0.00004 2.66090 R7 2.05475 -0.00022 0.00015 0.00000 0.00015 2.05490 R8 2.66163 -0.00002 -0.00010 0.00000 -0.00010 2.66153 R9 2.05325 -0.00005 0.00002 0.00000 0.00002 2.05327 R10 2.56795 -0.00090 0.00054 0.00000 0.00054 2.56849 R11 2.05526 0.00007 -0.00001 0.00000 -0.00001 2.05525 R12 15.87779 -0.00009 -0.48591 0.00000 -0.48595 15.39185 R13 16.87940 -0.00004 -0.50603 0.00000 -0.50599 16.37341 R14 5.06876 0.00037 -0.00091 0.00000 -0.00093 5.06783 R15 5.22991 0.00032 -0.00173 0.00000 -0.00184 5.22807 R16 5.50735 0.00070 -0.02099 0.00000 -0.02110 5.48625 R17 5.27600 -0.00087 0.00826 0.00000 0.00848 5.28449 R18 5.06745 0.00043 -0.00125 0.00000 -0.00125 5.06621 A1 2.14657 0.00048 -0.00052 0.00000 -0.00052 2.14605 A2 2.11152 -0.00043 0.00048 0.00000 0.00047 2.11200 A3 2.02506 -0.00005 0.00002 0.00000 0.00002 2.02508 A4 2.07205 -0.00046 0.00047 0.00000 0.00046 2.07252 A5 2.10134 0.00007 0.00024 0.00000 0.00024 2.10158 A6 2.10974 0.00039 -0.00073 0.00000 -0.00073 2.10900 A7 2.07293 0.00013 -0.00007 0.00000 -0.00006 2.07287 A8 2.10453 -0.00033 0.00033 0.00000 0.00033 2.10485 A9 2.10573 0.00020 -0.00026 0.00000 -0.00026 2.10546 A10 2.06811 0.00047 -0.00046 0.00000 -0.00046 2.06765 A11 2.11651 -0.00015 0.00010 0.00000 0.00010 2.11661 A12 2.09855 -0.00031 0.00036 0.00000 0.00036 2.09891 A13 2.15096 -0.00043 0.00040 0.00000 0.00040 2.15137 A14 2.10994 0.00021 -0.00009 0.00000 -0.00009 2.10985 A15 2.02225 0.00022 -0.00032 0.00000 -0.00033 2.02193 A16 2.05573 -0.00020 0.00017 0.00000 0.00017 2.05590 A17 2.91986 0.00025 0.00594 0.00000 0.00580 2.92566 A18 1.63134 -0.00012 0.00272 0.00000 0.00365 1.63499 A19 2.60876 -0.00019 -0.00584 0.00000 -0.00682 2.60194 A20 2.83774 0.00025 -0.00223 0.00000 -0.00215 2.83559 A21 2.41816 0.00014 -0.00248 0.00000 -0.00266 2.41550 A22 2.42728 0.00009 -0.00174 0.00000 -0.00177 2.42550 A23 2.84235 -0.00005 -0.00011 0.00000 -0.00014 2.84221 A24 3.22684 0.00021 0.01606 0.00000 0.01645 3.24329 A25 3.15502 0.00049 -0.00096 0.00000 -0.00124 3.15378 D1 0.00143 0.00002 0.00082 0.00000 0.00082 0.00225 D2 3.13203 0.00028 -0.00202 0.00000 -0.00202 3.13001 D3 -3.12997 -0.00039 0.00321 0.00000 0.00322 -3.12675 D4 0.00064 -0.00013 0.00038 0.00000 0.00037 0.00101 D5 0.00058 -0.00004 -0.00006 0.00000 -0.00006 0.00052 D6 3.13245 0.00035 -0.00234 0.00000 -0.00234 3.13010 D7 -0.00419 0.00008 -0.00124 0.00000 -0.00125 -0.00544 D8 3.13925 0.00002 -0.00088 0.00000 -0.00089 3.13837 D9 -3.13474 -0.00018 0.00160 0.00000 0.00161 -3.13313 D10 0.00871 -0.00024 0.00196 0.00000 0.00197 0.01067 D11 0.36480 -0.00015 0.00157 0.00000 0.00161 0.36641 D12 -2.78802 0.00011 -0.00132 0.00000 -0.00129 -2.78932 D13 0.00494 -0.00016 0.00094 0.00000 0.00094 0.00588 D14 -3.13144 -0.00027 0.00250 0.00000 0.00250 -3.12894 D15 -3.13851 -0.00010 0.00058 0.00000 0.00058 -3.13792 D16 0.00830 -0.00021 0.00214 0.00000 0.00214 0.01044 D17 -0.00305 0.00015 -0.00019 0.00000 -0.00018 -0.00323 D18 -3.13583 -0.00021 0.00152 0.00000 0.00152 -3.13432 D19 3.13338 0.00026 -0.00173 0.00000 -0.00172 3.13166 D20 0.00060 -0.00010 -0.00002 0.00000 -0.00002 0.00057 D21 0.00024 -0.00005 -0.00026 0.00000 -0.00026 -0.00002 D22 3.13344 0.00030 -0.00189 0.00000 -0.00189 3.13155 D23 0.01714 -0.00067 -0.00440 0.00000 -0.00465 0.01249 D24 -0.38799 0.00038 -0.06066 0.00000 -0.06020 -0.44819 D25 -2.70567 0.00025 0.05657 0.00000 0.05667 -2.64900 D26 -0.00747 -0.00005 -0.00307 0.00000 -0.00318 -0.01064 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.386144 0.001800 NO RMS Displacement 0.120823 0.001200 NO Predicted change in Energy=-2.583690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 00:14:08 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 -1.101729 0.011693 0.207076 2 6 0 -1.181290 -0.020843 1.613197 3 6 0 0.014332 -0.049918 2.359405 4 6 0 1.242766 -0.052052 1.671172 5 6 0 1.223588 -0.017691 0.263300 6 7 0 0.077141 0.013818 -0.466119 7 1 0 -0.011920 -0.072383 3.446261 8 1 0 -2.000228 0.048574 -0.404085 9 1 0 -2.146638 -0.010423 2.109283 10 1 0 2.188420 -0.085730 2.205193 11 1 0 2.149028 -0.024815 -0.307985 12 47 0 -8.974436 0.087462 6.549199 13 47 0 -10.480557 -0.537689 4.420178 14 47 0 -11.292266 -1.470641 1.945373 15 47 0 -13.282362 -0.511788 3.660056 16 47 0 -15.660273 0.124310 4.722249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408746 0.000000 3 C 2.425265 1.409675 0.000000 4 C 2.764832 2.424950 1.408090 0.000000 5 C 2.326182 2.757838 2.420123 1.408422 0.000000 6 N 1.357546 2.430722 2.826940 2.435371 1.359185 7 H 3.418636 2.174904 1.087405 2.173842 3.414778 8 H 1.087280 2.178280 3.421261 3.851470 3.292838 9 H 2.170419 1.085406 2.175756 3.417855 3.842672 10 H 3.850590 3.421932 2.179844 1.086543 2.169442 11 H 3.291510 3.844734 3.416508 2.176951 1.087592 12 Ag 10.109787 9.225452 9.918226 11.322801 11.980120 13 Ag 10.296333 9.727417 10.706419 12.051107 12.431293 14 Ag 10.443469 10.219789 11.403028 12.618027 12.711689 15 Ag 12.671421 12.282776 13.368137 14.667868 14.906531 16 Ag 15.243054 14.809734 15.852654 17.177104 17.463309 6 7 8 9 10 6 N 0.000000 7 H 3.914343 0.000000 8 H 2.078586 4.335108 0.000000 9 H 3.402717 2.519597 2.518320 0.000000 10 H 3.406364 2.526246 4.936714 4.336772 0.000000 11 H 2.078272 4.332011 4.151018 4.929111 2.514225 12 Ag 11.452125 9.485804 9.848312 8.145014 11.979554 13 Ag 11.646676 10.524134 9.774108 8.664436 12.869087 14 Ag 11.716755 11.465340 9.704120 9.262917 13.554128 15 Ag 13.992066 13.279436 12.004907 11.254360 15.544878 16 Ag 16.570987 15.701523 14.590472 13.764595 18.026523 11 12 13 14 15 11 H 0.000000 12 Ag 13.067709 0.000000 13 Ag 13.495369 2.681781 0.000000 14 Ag 13.705343 5.384723 2.766574 0.000000 15 Ag 15.940837 5.221540 2.903199 2.796429 0.000000 16 Ag 18.506667 6.931056 5.230578 5.416124 2.680921 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2828367 0.0376607 0.0337122 Leave Link 202 at Mon Jun 2 00:14:10 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 893.5312752067 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 00:14:12 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= 3240 NPrTT= 20363 LenC2= 2470 LenP2D= 10453. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1033 NPtTot= 184076 NUsed= 188758 NTot= 188774 NSgBfM= 154 154 154 154. Leave Link 302 at Mon Jun 2 00:14:19 2008, MaxMem= 62914560 cpu: 6.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 00:14:20 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= 7687.39846089396 Leave Link 401 at Mon Jun 2 00:14:41 2008, MaxMem= 62914560 cpu: 20.9 (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= 188758 LGW= 188757. 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= -977.298201489356 Grad=1.549D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982014894D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772983753718D+02 DE=-1.74D-04 ILin= 3 X=4.243D-01 Y=-9.772984313801D+02 DE=-2.30D-04 ILin= 4 X=6.000D-01 Y=-9.772984945707D+02 DE=-2.93D-04 ILin= 5 X=8.485D-01 Y=-9.772985518992D+02 DE=-3.50D-04 ILin= 6 X=1.200D+00 Y=-9.772985688957D+02 DE=-3.67D-04 ILin= 7 X=1.697D+00 Y=-9.772984647611D+02 DE=-2.63D-04 An expanding polynomial of degree 7 produced 1.1038 Iteration 2 EE= -977.298571705950 Delta-E= -0.000370216593 Grad=1.614D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.25D-05 Max=8.64D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.96D-05 Max=6.24D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-05 Max=5.82D-04 LinEq1: Iter= 3 NonCon= 1 RMS=9.24D-06 Max=2.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.43D-06 Max=1.06D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.47D-06 Max=4.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-06 Max=3.29D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.97D-07 Max=2.46D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.12D-07 Max=1.17D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=5.15D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.08D-08 Max=2.23D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.64D-08 Max=1.04D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.92D-08 Max=5.49D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-08 Max=2.07D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.77D-09 Max=2.17D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.34D-09 Max=7.88D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.05 degrees. ILin= 1 X=0.000D+00 Y=-9.772985717059D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985749882D+02 DE=-3.28D-06 ILin= 3 X=1.414D+00 Y=-9.772985744253D+02 DE=-2.72D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298574988187 Delta-E= -0.000003282238 Grad=1.589D-05 QCNR: CnvC1=1.59D-10 CnvC2=1.59D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.11D-08 Max=4.79D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-08 Max=3.89D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-09 Max=2.53D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.61D-09 Max=1.23D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.01D-09 Max=1.09D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-09 Max=3.13D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.01D-10 Max=2.24D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.56D-10 Max=9.80D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.03D-10 Max=4.35D-09 LinEq1: Iter= 9 NonCon= 1 RMS=9.87D-11 Max=2.67D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.17D-11 Max=1.21D-09 Linear equations converged to 1.589D-10 1.589D-09 after 10 iterations. Angle between quadratic step and gradient= 52.50 degrees. ILin= 1 X=0.000D+00 Y=-9.772985749882D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985749882D+02 DE=-3.55D-11 Iteration 4 EE= -977.298574988223 Delta-E= -0.000000000035 Grad=1.372D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298574988 a.u. after 4 cycles Convg = 0.1372D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 00:27:05 2008, MaxMem= 62914560 cpu: 740.3 (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= 3240 NPrTT= 20363 LenC2= 2470 LenP2D= 10453. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 00:27:16 2008, MaxMem= 62914560 cpu: 10.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 00:27:16 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 Mon Jun 2 00:28:16 2008, MaxMem= 62914560 cpu: 59.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.25518219D+01 5.07570617D-01-7.77496977D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121622 0.000927492 0.000709178 2 6 0.000974407 0.001092825 0.001709746 3 6 -0.000926393 -0.000451422 -0.000611289 4 6 -0.000481980 -0.000287152 -0.000376267 5 6 -0.000298336 -0.001115530 -0.000811490 6 7 0.001703388 0.000082115 -0.000082455 7 1 -0.000322570 -0.000048764 -0.000289419 8 1 -0.000001579 -0.000608501 0.000270863 9 1 -0.000771245 -0.000482015 -0.000385348 10 1 0.000008358 0.000468270 -0.000099260 11 1 0.000084407 0.000416702 -0.000029250 12 47 0.000331696 0.000212411 0.000310497 13 47 0.000953046 -0.000118494 0.000381993 14 47 -0.000927856 0.000391265 0.000257863 15 47 0.000259488 -0.000691493 -0.001097493 16 47 -0.000463210 0.000212290 0.000142130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709746 RMS 0.000640546 Leave Link 716 at Mon Jun 2 00:28:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001619731 RMS 0.000454325 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05913291 RMS(Int)= 0.05048247 Iteration 2 RMS(Cart)= 0.04532205 RMS(Int)= 0.01648724 Iteration 3 RMS(Cart)= 0.02383136 RMS(Int)= 0.00019763 Iteration 4 RMS(Cart)= 0.00000957 RMS(Int)= 0.00019755 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66214 -0.00003 -0.00001 0.00000 -0.00001 2.66214 R2 2.56539 0.00116 -0.00040 0.00000 -0.00040 2.56499 R3 2.05466 -0.00017 0.00008 0.00000 0.00008 2.05474 R4 2.66390 -0.00162 0.00063 0.00000 0.00063 2.66453 R5 2.05112 0.00037 -0.00022 0.00000 -0.00022 2.05090 R6 2.66090 0.00041 0.00004 0.00000 0.00004 2.66095 R7 2.05490 -0.00028 0.00015 0.00000 0.00015 2.05505 R8 2.66153 0.00000 -0.00010 0.00000 -0.00010 2.66143 R9 2.05327 -0.00006 0.00002 0.00000 0.00002 2.05328 R10 2.56849 -0.00118 0.00054 0.00000 0.00054 2.56902 R11 2.05525 0.00008 -0.00001 0.00000 -0.00001 2.05525 R12 15.39185 -0.00012 -0.48595 0.00000 -0.48600 14.90584 R13 16.37341 -0.00003 -0.50599 0.00000 -0.50593 15.86748 R14 5.06783 0.00045 -0.00093 0.00000 -0.00094 5.06689 R15 5.22807 0.00039 -0.00184 0.00000 -0.00195 5.22611 R16 5.48625 0.00101 -0.02110 0.00000 -0.02123 5.46502 R17 5.28449 -0.00107 0.00848 0.00000 0.00872 5.29320 R18 5.06621 0.00052 -0.00125 0.00000 -0.00125 5.06496 A1 2.14605 0.00062 -0.00052 0.00000 -0.00052 2.14553 A2 2.11200 -0.00055 0.00047 0.00000 0.00047 2.11247 A3 2.02508 -0.00007 0.00002 0.00000 0.00002 2.02509 A4 2.07252 -0.00058 0.00046 0.00000 0.00046 2.07298 A5 2.10158 0.00009 0.00024 0.00000 0.00024 2.10182 A6 2.10900 0.00049 -0.00073 0.00000 -0.00074 2.10826 A7 2.07287 0.00016 -0.00006 0.00000 -0.00006 2.07280 A8 2.10485 -0.00042 0.00033 0.00000 0.00033 2.10518 A9 2.10546 0.00026 -0.00026 0.00000 -0.00026 2.10520 A10 2.06765 0.00059 -0.00046 0.00000 -0.00046 2.06719 A11 2.11661 -0.00020 0.00010 0.00000 0.00010 2.11670 A12 2.09891 -0.00040 0.00036 0.00000 0.00035 2.09926 A13 2.15137 -0.00054 0.00040 0.00000 0.00040 2.15177 A14 2.10985 0.00026 -0.00009 0.00000 -0.00009 2.10976 A15 2.02193 0.00028 -0.00033 0.00000 -0.00033 2.02160 A16 2.05590 -0.00026 0.00017 0.00000 0.00017 2.05608 A17 2.92566 0.00021 0.00580 0.00000 0.00565 2.93131 A18 1.63499 -0.00017 0.00365 0.00000 0.00457 1.63956 A19 2.60194 -0.00024 -0.00682 0.00000 -0.00782 2.59412 A20 2.83559 0.00035 -0.00215 0.00000 -0.00203 2.83356 A21 2.41550 0.00018 -0.00266 0.00000 -0.00286 2.41264 A22 2.42550 0.00012 -0.00177 0.00000 -0.00178 2.42372 A23 2.84221 -0.00002 -0.00014 0.00000 -0.00015 2.84206 A24 3.24329 0.00017 0.01645 0.00000 0.01688 3.26017 A25 3.15378 0.00059 -0.00124 0.00000 -0.00155 3.15223 D1 0.00225 0.00001 0.00082 0.00000 0.00083 0.00309 D2 3.13001 0.00034 -0.00202 0.00000 -0.00203 3.12797 D3 -3.12675 -0.00049 0.00322 0.00000 0.00323 -3.12352 D4 0.00101 -0.00016 0.00037 0.00000 0.00036 0.00137 D5 0.00052 -0.00004 -0.00006 0.00000 -0.00007 0.00046 D6 3.13010 0.00043 -0.00234 0.00000 -0.00235 3.12776 D7 -0.00544 0.00011 -0.00125 0.00000 -0.00125 -0.00669 D8 3.13837 0.00003 -0.00089 0.00000 -0.00089 3.13747 D9 -3.13313 -0.00022 0.00161 0.00000 0.00162 -3.13151 D10 0.01067 -0.00030 0.00197 0.00000 0.00198 0.01265 D11 0.36641 -0.00017 0.00161 0.00000 0.00166 0.36806 D12 -2.78932 0.00016 -0.00129 0.00000 -0.00126 -2.79058 D13 0.00588 -0.00019 0.00094 0.00000 0.00094 0.00682 D14 -3.12894 -0.00034 0.00250 0.00000 0.00250 -3.12644 D15 -3.13792 -0.00011 0.00058 0.00000 0.00058 -3.13734 D16 0.01044 -0.00027 0.00214 0.00000 0.00214 0.01258 D17 -0.00323 0.00017 -0.00018 0.00000 -0.00018 -0.00342 D18 -3.13432 -0.00027 0.00152 0.00000 0.00152 -3.13280 D19 3.13166 0.00032 -0.00172 0.00000 -0.00172 3.12994 D20 0.00057 -0.00012 -0.00002 0.00000 -0.00002 0.00055 D21 -0.00002 -0.00005 -0.00026 0.00000 -0.00027 -0.00029 D22 3.13155 0.00037 -0.00189 0.00000 -0.00189 3.12967 D23 0.01249 -0.00079 -0.00465 0.00000 -0.00493 0.00755 D24 -0.44819 0.00049 -0.06020 0.00000 -0.05967 -0.50787 D25 -2.64900 0.00039 0.05667 0.00000 0.05678 -2.59222 D26 -0.01064 -0.00003 -0.00318 0.00000 -0.00328 -0.01392 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.392956 0.001800 NO RMS Displacement 0.121240 0.001200 NO Predicted change in Energy=-2.283597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 00:28:19 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181876 -0.004296 0.221894 2 6 0 -1.267167 -0.030120 1.627814 3 6 0 -0.074608 -0.042670 2.379988 4 6 0 1.157031 -0.037175 1.697481 5 6 0 1.143499 -0.010882 0.289421 6 7 0 -0.000034 0.005613 -0.445572 7 1 0 -0.105468 -0.058743 3.466915 8 1 0 -2.077761 0.022896 -0.393672 9 1 0 -2.234444 -0.024482 2.119944 10 1 0 2.100484 -0.060456 2.235948 11 1 0 2.071407 -0.013963 -0.277877 12 47 0 -8.791536 0.031897 6.503925 13 47 0 -10.304294 -0.572512 4.374248 14 47 0 -11.126684 -1.516846 1.908457 15 47 0 -13.092642 -0.479391 3.612726 16 47 0 -15.452330 0.223012 4.672114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408742 0.000000 3 C 2.425878 1.410008 0.000000 4 C 2.765668 2.425209 1.408112 0.000000 5 C 2.326365 2.757350 2.419766 1.408370 0.000000 6 N 1.357336 2.430192 2.826957 2.435838 1.359469 7 H 3.419325 2.175467 1.087484 2.173768 3.414481 8 H 1.087323 2.178596 3.422004 3.852325 3.293064 9 H 2.170461 1.085287 2.175511 3.417710 3.842070 10 H 3.851422 3.422254 2.179928 1.086551 2.169619 11 H 3.291461 3.844217 3.416205 2.176847 1.087589 12 Ag 9.867732 8.966405 9.643508 11.049011 11.718652 13 Ag 10.039095 9.460801 10.435722 11.781920 12.167712 14 Ag 10.199584 9.974928 11.159925 12.374312 12.467823 15 Ag 12.393135 11.999315 13.083562 14.384606 14.626400 16 Ag 14.949983 14.510364 15.549880 16.875633 17.166370 6 7 8 9 10 6 N 0.000000 7 H 3.914437 0.000000 8 H 2.078447 4.335982 0.000000 9 H 3.402260 2.519533 2.518941 0.000000 10 H 3.406918 2.526165 4.937568 4.336629 0.000000 11 H 2.078311 4.331774 4.150947 4.928491 2.514423 12 Ag 11.206547 9.202142 9.625575 7.887833 11.698728 13 Ag 11.390464 10.251988 9.526984 8.396708 12.598137 14 Ag 11.474392 11.225955 9.463277 9.019080 13.311134 15 Ag 13.715736 12.994803 11.731629 10.969767 15.261130 16 Ag 16.279171 15.396690 14.303193 13.464298 17.723333 11 12 13 14 15 11 H 0.000000 12 Ag 12.806189 0.000000 13 Ag 13.232998 2.681282 0.000000 14 Ag 13.462108 5.382364 2.765541 0.000000 15 Ag 15.662114 5.207683 2.891967 2.801042 0.000000 16 Ag 18.210984 6.910733 5.217648 5.419974 2.680261 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2804133 0.0390287 0.0348825 Leave Link 202 at Mon Jun 2 00:28:22 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 897.9220304197 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 00:28:22 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= 3240 NPrTT= 20363 LenC2= 2492 LenP2D= 10542. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 184076 NUsed= 188753 NTot= 188769 NSgBfM= 157 157 157 157. Leave Link 302 at Mon Jun 2 00:28:29 2008, MaxMem= 62914560 cpu: 6.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 00:28:30 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= 7683.81998655883 Leave Link 401 at Mon Jun 2 00:28:52 2008, MaxMem= 62914560 cpu: 21.1 (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= 188753 LGW= 188752. 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= -977.298217234009 Grad=1.563D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982172340D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772983947257D+02 DE=-1.77D-04 ILin= 3 X=4.243D-01 Y=-9.772984518982D+02 DE=-2.35D-04 ILin= 4 X=6.000D-01 Y=-9.772985164041D+02 DE=-2.99D-04 ILin= 5 X=8.485D-01 Y=-9.772985749307D+02 DE=-3.58D-04 ILin= 6 X=1.200D+00 Y=-9.772985922971D+02 DE=-3.75D-04 ILin= 7 X=1.697D+00 Y=-9.772984860357D+02 DE=-2.69D-04 An expanding polynomial of degree 7 produced 1.1039 Iteration 2 EE= -977.298595160347 Delta-E= -0.000377926338 Grad=1.644D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.35D-05 Max=9.33D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.04D-05 Max=6.51D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.80D-05 Max=5.88D-04 LinEq1: Iter= 3 NonCon= 1 RMS=9.68D-06 Max=2.89D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.63D-06 Max=1.08D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=4.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=3.38D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.26D-07 Max=2.43D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.34D-07 Max=1.24D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.03D-07 Max=5.55D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.38D-08 Max=2.30D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.78D-08 Max=1.10D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.96D-08 Max=5.63D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-08 Max=1.88D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.25D-09 Max=1.89D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.16D-09 Max=8.76D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.27 degrees. ILin= 1 X=0.000D+00 Y=-9.772985951603D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985985532D+02 DE=-3.39D-06 ILin= 3 X=1.414D+00 Y=-9.772985979713D+02 DE=-2.81D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772985951614D+02 DE=-1.09D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.772985872138D+02 DE= 7.95D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.772985680274D+02 DE= 2.71D-05 An expanding polynomial of degree 6 produced 1.0001 Iteration 3 EE= -977.298598553197 Delta-E= -0.000003392850 Grad=1.690D-05 QCNR: CnvC1=1.69D-10 CnvC2=1.69D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.18D-08 Max=5.09D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-08 Max=3.90D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.53D-09 Max=2.10D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.40D-09 Max=1.36D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.08D-09 Max=1.13D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-09 Max=3.66D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.27D-10 Max=2.12D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.68D-10 Max=1.04D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.96D-10 Max=4.29D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.47D-11 Max=2.13D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.74D-11 Max=1.18D-09 Linear equations converged to 1.690D-10 1.690D-09 after 10 iterations. Angle between quadratic step and gradient= 52.45 degrees. ILin= 1 X=0.000D+00 Y=-9.772985985532D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772985985532D+02 DE=-3.91D-11 Iteration 4 EE= -977.298598553236 Delta-E= -0.000000000039 Grad=1.389D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298598553 a.u. after 4 cycles Convg = 0.1389D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 00:42:29 2008, MaxMem= 62914560 cpu: 813.8 (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= 3240 NPrTT= 20363 LenC2= 2492 LenP2D= 10542. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 00:42:39 2008, MaxMem= 62914560 cpu: 10.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 00:42:40 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 Mon Jun 2 00:43:41 2008, MaxMem= 62914560 cpu: 60.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.21768479D+01 5.02624114D-01-7.68476383D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139242 0.001094989 0.000849528 2 6 0.001105669 0.001348409 0.001983913 3 6 -0.001081117 -0.000550582 -0.000750327 4 6 -0.000609547 -0.000382863 -0.000431120 5 6 -0.000369284 -0.001310123 -0.001002480 6 7 0.002077275 0.000110658 -0.000084766 7 1 -0.000393164 -0.000066665 -0.000354469 8 1 0.000004332 -0.000726614 0.000335690 9 1 -0.000866821 -0.000582633 -0.000378318 10 1 0.000009806 0.000565264 -0.000119351 11 1 0.000094033 0.000492499 -0.000038952 12 47 0.000390242 0.000248829 0.000369538 13 47 0.001273231 -0.000157163 0.000482445 14 47 -0.001090237 0.000488002 0.000303522 15 47 0.000078039 -0.000850178 -0.001298702 16 47 -0.000483215 0.000278173 0.000133849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077275 RMS 0.000764942 Leave Link 716 at Mon Jun 2 00:43:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001963083 RMS 0.000548897 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05967424 RMS(Int)= 0.05048389 Iteration 2 RMS(Cart)= 0.04534503 RMS(Int)= 0.01648896 Iteration 3 RMS(Cart)= 0.02382425 RMS(Int)= 0.00020652 Iteration 4 RMS(Cart)= 0.00001029 RMS(Int)= 0.00020643 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66214 -0.00004 -0.00001 0.00000 -0.00001 2.66213 R2 2.56499 0.00140 -0.00040 0.00000 -0.00040 2.56460 R3 2.05474 -0.00021 0.00008 0.00000 0.00008 2.05482 R4 2.66453 -0.00196 0.00063 0.00000 0.00063 2.66516 R5 2.05090 0.00044 -0.00022 0.00000 -0.00022 2.05067 R6 2.66095 0.00047 0.00004 0.00000 0.00004 2.66099 R7 2.05505 -0.00034 0.00015 0.00000 0.00015 2.05520 R8 2.66143 0.00002 -0.00010 0.00000 -0.00010 2.66134 R9 2.05328 -0.00006 0.00002 0.00000 0.00002 2.05330 R10 2.56902 -0.00145 0.00054 0.00000 0.00054 2.56956 R11 2.05525 0.00010 -0.00001 0.00000 -0.00001 2.05524 R12 14.90584 -0.00014 -0.48600 0.00000 -0.48607 14.41977 R13 15.86748 -0.00002 -0.50594 0.00000 -0.50587 15.36161 R14 5.06689 0.00053 -0.00094 0.00000 -0.00096 5.06592 R15 5.22611 0.00047 -0.00195 0.00000 -0.00207 5.22405 R16 5.46502 0.00135 -0.02123 0.00000 -0.02136 5.44367 R17 5.29320 -0.00127 0.00872 0.00000 0.00897 5.30217 R18 5.06496 0.00055 -0.00125 0.00000 -0.00125 5.06371 A1 2.14553 0.00076 -0.00052 0.00000 -0.00052 2.14502 A2 2.11247 -0.00067 0.00047 0.00000 0.00047 2.11294 A3 2.02509 -0.00009 0.00002 0.00000 0.00002 2.02511 A4 2.07298 -0.00071 0.00046 0.00000 0.00046 2.07344 A5 2.10182 0.00012 0.00024 0.00000 0.00024 2.10206 A6 2.10826 0.00059 -0.00074 0.00000 -0.00074 2.10752 A7 2.07280 0.00019 -0.00006 0.00000 -0.00006 2.07274 A8 2.10518 -0.00051 0.00033 0.00000 0.00033 2.10551 A9 2.10520 0.00032 -0.00026 0.00000 -0.00026 2.10494 A10 2.06719 0.00072 -0.00046 0.00000 -0.00046 2.06673 A11 2.11670 -0.00024 0.00010 0.00000 0.00010 2.11680 A12 2.09926 -0.00048 0.00035 0.00000 0.00035 2.09961 A13 2.15177 -0.00065 0.00040 0.00000 0.00040 2.15217 A14 2.10976 0.00032 -0.00009 0.00000 -0.00009 2.10967 A15 2.02160 0.00033 -0.00033 0.00000 -0.00033 2.02127 A16 2.05608 -0.00032 0.00017 0.00000 0.00017 2.05625 A17 2.93131 0.00018 0.00565 0.00000 0.00548 2.93679 A18 1.63956 -0.00022 0.00457 0.00000 0.00550 1.64505 A19 2.59412 -0.00031 -0.00782 0.00000 -0.00885 2.58527 A20 2.83356 0.00044 -0.00203 0.00000 -0.00185 2.83171 A21 2.41264 0.00022 -0.00286 0.00000 -0.00310 2.40954 A22 2.42372 0.00016 -0.00178 0.00000 -0.00177 2.42196 A23 2.84206 0.00000 -0.00015 0.00000 -0.00014 2.84192 A24 3.26017 0.00014 0.01688 0.00000 0.01737 3.27753 A25 3.15223 0.00066 -0.00155 0.00000 -0.00190 3.15033 D1 0.00309 0.00000 0.00083 0.00000 0.00084 0.00393 D2 3.12797 0.00041 -0.00203 0.00000 -0.00205 3.12593 D3 -3.12352 -0.00058 0.00323 0.00000 0.00324 -3.12028 D4 0.00137 -0.00018 0.00036 0.00000 0.00035 0.00171 D5 0.00046 -0.00004 -0.00007 0.00000 -0.00007 0.00039 D6 3.12776 0.00051 -0.00235 0.00000 -0.00235 3.12541 D7 -0.00669 0.00013 -0.00125 0.00000 -0.00126 -0.00795 D8 3.13747 0.00005 -0.00089 0.00000 -0.00090 3.13657 D9 -3.13151 -0.00027 0.00162 0.00000 0.00163 -3.12989 D10 0.01265 -0.00035 0.00198 0.00000 0.00199 0.01464 D11 0.36806 -0.00020 0.00166 0.00000 0.00172 0.36978 D12 -2.79058 0.00020 -0.00126 0.00000 -0.00121 -2.79179 D13 0.00682 -0.00022 0.00094 0.00000 0.00095 0.00777 D14 -3.12644 -0.00041 0.00250 0.00000 0.00250 -3.12394 D15 -3.13734 -0.00013 0.00058 0.00000 0.00059 -3.13675 D16 0.01258 -0.00032 0.00214 0.00000 0.00214 0.01472 D17 -0.00342 0.00019 -0.00018 0.00000 -0.00018 -0.00360 D18 -3.13280 -0.00032 0.00152 0.00000 0.00152 -3.13128 D19 3.12994 0.00038 -0.00172 0.00000 -0.00172 3.12822 D20 0.00055 -0.00013 -0.00002 0.00000 -0.00002 0.00053 D21 -0.00029 -0.00005 -0.00027 0.00000 -0.00027 -0.00055 D22 3.12967 0.00044 -0.00189 0.00000 -0.00189 3.12778 D23 0.00755 -0.00088 -0.00493 0.00000 -0.00523 0.00232 D24 -0.50787 0.00057 -0.05968 0.00000 -0.05909 -0.56695 D25 -2.59222 0.00051 0.05678 0.00000 0.05688 -2.53534 D26 -0.01392 0.00000 -0.00328 0.00000 -0.00339 -0.01731 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.399978 0.001800 NO RMS Displacement 0.121695 0.001200 NO Predicted change in Energy=-2.174025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 00:43:48 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 -1.262174 -0.020514 0.237149 2 6 0 -1.353122 -0.039838 1.642814 3 6 0 -0.163752 -0.035620 2.400733 4 6 0 1.070930 -0.022056 1.723814 5 6 0 1.062989 -0.003654 0.315638 6 7 0 -0.077530 -0.002397 -0.424727 7 1 0 -0.199186 -0.045451 3.487675 8 1 0 -2.155410 -0.003174 -0.382683 9 1 0 -2.322235 -0.039297 2.131087 10 1 0 2.012128 -0.034749 2.266581 11 1 0 1.993271 -0.002360 -0.247760 12 47 0 -8.608332 -0.022828 6.456712 13 47 0 -10.128267 -0.607768 4.327350 14 47 0 -10.963310 -1.563016 1.871261 15 47 0 -12.901753 -0.447557 3.565554 16 47 0 -15.240671 0.322164 4.622555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408737 0.000000 3 C 2.426490 1.410340 0.000000 4 C 2.766505 2.425470 1.408134 0.000000 5 C 2.326548 2.756864 2.419409 1.408319 0.000000 6 N 1.357125 2.429663 2.826971 2.436304 1.359752 7 H 3.420012 2.176031 1.087563 2.173694 3.414184 8 H 1.087366 2.178910 3.422742 3.853175 3.293288 9 H 2.170504 1.085169 2.175264 3.417563 3.841467 10 H 3.852252 3.422574 2.180012 1.086559 2.169795 11 H 3.291411 3.843699 3.415900 2.176742 1.087586 12 Ag 9.625435 8.707007 9.368140 10.774433 11.456334 13 Ag 9.781729 9.194153 10.165174 11.512752 11.903907 14 Ag 9.957996 9.732830 10.919877 12.133393 12.226342 15 Ag 12.113647 11.714693 12.797779 14.099961 14.344791 16 Ag 14.654269 14.208234 15.243948 16.570742 16.866090 6 7 8 9 10 6 N 0.000000 7 H 3.914530 0.000000 8 H 2.078306 4.336850 0.000000 9 H 3.401802 2.519465 2.519559 0.000000 10 H 3.407470 2.526083 4.938418 4.336483 0.000000 11 H 2.078349 4.331535 4.150874 4.927867 2.514620 12 Ag 10.960347 8.917927 9.403080 7.630616 11.417158 13 Ag 11.134004 9.980375 9.279892 8.129013 12.327380 14 Ag 11.234203 10.990093 9.224558 8.778234 13.071108 15 Ag 13.438051 12.709168 11.457309 10.684126 14.976033 16 Ag 15.984406 15.088716 14.013647 13.161460 17.416574 11 12 13 14 15 11 H 0.000000 12 Ag 12.543697 0.000000 13 Ag 12.970344 2.680772 0.000000 14 Ag 13.221153 5.380006 2.764448 0.000000 15 Ag 15.381850 5.193520 2.880664 2.805786 0.000000 16 Ag 17.911840 6.889925 5.204670 5.423959 2.679600 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2777436 0.0404695 0.0361210 Leave Link 202 at Mon Jun 2 00:43:50 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 902.5102516023 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 00:43:51 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= 3240 NPrTT= 20363 LenC2= 2520 LenP2D= 10637. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 157 157 157 157. Leave Link 302 at Mon Jun 2 00:43:58 2008, MaxMem= 62914560 cpu: 6.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 00:43:59 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= 7680.09039361108 Leave Link 401 at Mon Jun 2 00:44:21 2008, MaxMem= 62914560 cpu: 21.2 (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= 188451 LGW= 188450. 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= -977.298229823275 Grad=1.579D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982298233D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984113859D+02 DE=-1.82D-04 ILin= 3 X=4.243D-01 Y=-9.772984698708D+02 DE=-2.40D-04 ILin= 4 X=6.000D-01 Y=-9.772985358586D+02 DE=-3.06D-04 ILin= 5 X=8.485D-01 Y=-9.772985957330D+02 DE=-3.66D-04 ILin= 6 X=1.200D+00 Y=-9.772986135089D+02 DE=-3.84D-04 ILin= 7 X=1.697D+00 Y=-9.772985048322D+02 DE=-2.75D-04 An expanding polynomial of degree 7 produced 1.1040 Iteration 2 EE= -977.298616434341 Delta-E= -0.000386611066 Grad=1.677D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.45D-05 Max=9.99D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-05 Max=6.79D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.86D-05 Max=6.01D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-05 Max=3.01D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.85D-06 Max=1.10D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-06 Max=5.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-06 Max=3.49D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.56D-07 Max=2.40D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.57D-07 Max=1.33D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-07 Max=5.94D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.68D-08 Max=2.35D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.96D-08 Max=1.16D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-08 Max=5.81D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.84D-09 Max=1.96D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.43D-09 Max=1.23D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.47D-09 Max=7.11D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.51 degrees. ILin= 1 X=0.000D+00 Y=-9.772986164343D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986199534D+02 DE=-3.52D-06 ILin= 3 X=1.414D+00 Y=-9.772986193499D+02 DE=-2.92D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772986164355D+02 DE=-1.16D-09 An expanding polynomial of degree 4 produced 1.0001 Iteration 3 EE= -977.298619953394 Delta-E= -0.000003519053 Grad=1.706D-05 QCNR: CnvC1=1.71D-10 CnvC2=1.71D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.22D-08 Max=5.29D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-08 Max=4.24D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.55D-09 Max=2.49D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.02D-09 Max=1.42D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-09 Max=1.15D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-09 Max=4.43D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.83D-10 Max=2.06D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.13D-10 Max=1.19D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.36D-10 Max=4.96D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-10 Max=3.44D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.61D-11 Max=1.14D-09 Linear equations converged to 1.706D-10 1.706D-09 after 10 iterations. Angle between quadratic step and gradient= 52.63 degrees. ILin= 1 X=0.000D+00 Y=-9.772986199534D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986199534D+02 DE=-3.82D-11 Iteration 4 EE= -977.298619953432 Delta-E= -0.000000000038 Grad=1.432D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298619953 a.u. after 4 cycles Convg = 0.1432D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 00:57:23 2008, MaxMem= 62914560 cpu: 779.4 (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= 3240 NPrTT= 20363 LenC2= 2520 LenP2D= 10637. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 00:57:34 2008, MaxMem= 62914560 cpu: 10.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 00:57:35 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 Mon Jun 2 00:58:36 2008, MaxMem= 62914560 cpu: 60.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.17991389D+01 4.97517594D-01-7.59332624D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161384 0.001262881 0.000987635 2 6 0.001227116 0.001612018 0.002257914 3 6 -0.001232090 -0.000655284 -0.000888744 4 6 -0.000734918 -0.000482016 -0.000487528 5 6 -0.000435256 -0.001507786 -0.001191306 6 7 0.002452935 0.000146779 -0.000085940 7 1 -0.000464187 -0.000086761 -0.000420192 8 1 0.000011424 -0.000844153 0.000402478 9 1 -0.000961445 -0.000685934 -0.000370073 10 1 0.000010154 0.000662183 -0.000139928 11 1 0.000102940 0.000568381 -0.000049790 12 47 0.000454580 0.000281125 0.000431880 13 47 0.001608114 -0.000212442 0.000585522 14 47 -0.001255248 0.000597431 0.000350786 15 47 -0.000154770 -0.000974796 -0.001487765 16 47 -0.000467964 0.000318374 0.000105049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452935 RMS 0.000890874 Leave Link 716 at Mon Jun 2 00:58:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002306987 RMS 0.000644041 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06027356 RMS(Int)= 0.05048550 Iteration 2 RMS(Cart)= 0.04537001 RMS(Int)= 0.01649075 Iteration 3 RMS(Cart)= 0.02381627 RMS(Int)= 0.00021676 Iteration 4 RMS(Cart)= 0.00001111 RMS(Int)= 0.00021667 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 -0.00004 -0.00001 0.00000 -0.00001 2.66212 R2 2.56460 0.00163 -0.00040 0.00000 -0.00040 2.56420 R3 2.05482 -0.00025 0.00008 0.00000 0.00008 2.05490 R4 2.66516 -0.00231 0.00063 0.00000 0.00063 2.66578 R5 2.05067 0.00052 -0.00022 0.00000 -0.00022 2.05045 R6 2.66099 0.00053 0.00004 0.00000 0.00004 2.66103 R7 2.05520 -0.00040 0.00015 0.00000 0.00015 2.05535 R8 2.66134 0.00004 -0.00010 0.00000 -0.00010 2.66124 R9 2.05330 -0.00007 0.00002 0.00000 0.00002 2.05331 R10 2.56956 -0.00173 0.00054 0.00000 0.00053 2.57009 R11 2.05524 0.00011 -0.00001 0.00000 -0.00001 2.05523 R12 14.41977 -0.00016 -0.48607 0.00000 -0.48615 13.93362 R13 15.36161 -0.00002 -0.50587 0.00000 -0.50579 14.85582 R14 5.06592 0.00062 -0.00096 0.00000 -0.00099 5.06494 R15 5.22405 0.00055 -0.00207 0.00000 -0.00218 5.22187 R16 5.44367 0.00170 -0.02136 0.00000 -0.02150 5.42216 R17 5.30217 -0.00148 0.00897 0.00000 0.00923 5.31139 R18 5.06371 0.00054 -0.00125 0.00000 -0.00125 5.06246 A1 2.14502 0.00091 -0.00052 0.00000 -0.00052 2.14450 A2 2.11294 -0.00079 0.00047 0.00000 0.00047 2.11341 A3 2.02511 -0.00010 0.00002 0.00000 0.00001 2.02512 A4 2.07344 -0.00084 0.00046 0.00000 0.00046 2.07390 A5 2.10206 0.00016 0.00024 0.00000 0.00024 2.10229 A6 2.10752 0.00069 -0.00074 0.00000 -0.00075 2.10677 A7 2.07274 0.00023 -0.00006 0.00000 -0.00006 2.07268 A8 2.10551 -0.00060 0.00033 0.00000 0.00032 2.10583 A9 2.10494 0.00038 -0.00026 0.00000 -0.00026 2.10467 A10 2.06673 0.00085 -0.00046 0.00000 -0.00046 2.06627 A11 2.11680 -0.00028 0.00010 0.00000 0.00009 2.11689 A12 2.09961 -0.00056 0.00035 0.00000 0.00035 2.09997 A13 2.15217 -0.00075 0.00040 0.00000 0.00040 2.15257 A14 2.10967 0.00038 -0.00009 0.00000 -0.00009 2.10957 A15 2.02127 0.00038 -0.00033 0.00000 -0.00033 2.02094 A16 2.05625 -0.00039 0.00017 0.00000 0.00017 2.05642 A17 2.93679 0.00016 0.00548 0.00000 0.00530 2.94209 A18 1.64505 -0.00026 0.00550 0.00000 0.00643 1.65148 A19 2.58527 -0.00038 -0.00885 0.00000 -0.00989 2.57538 A20 2.83171 0.00052 -0.00185 0.00000 -0.00162 2.83010 A21 2.40954 0.00026 -0.00310 0.00000 -0.00337 2.40617 A22 2.42196 0.00022 -0.00177 0.00000 -0.00173 2.42022 A23 2.84192 0.00000 -0.00014 0.00000 -0.00010 2.84182 A24 3.27753 0.00013 0.01737 0.00000 0.01791 3.29544 A25 3.15033 0.00070 -0.00190 0.00000 -0.00228 3.14805 D1 0.00393 -0.00001 0.00084 0.00000 0.00086 0.00478 D2 3.12593 0.00047 -0.00205 0.00000 -0.00206 3.12386 D3 -3.12028 -0.00068 0.00324 0.00000 0.00325 -3.11703 D4 0.00171 -0.00021 0.00035 0.00000 0.00033 0.00205 D5 0.00039 -0.00005 -0.00007 0.00000 -0.00007 0.00031 D6 3.12541 0.00059 -0.00235 0.00000 -0.00235 3.12306 D7 -0.00795 0.00016 -0.00126 0.00000 -0.00128 -0.00923 D8 3.13657 0.00006 -0.00090 0.00000 -0.00091 3.13566 D9 -3.12989 -0.00031 0.00163 0.00000 0.00164 -3.12825 D10 0.01464 -0.00041 0.00199 0.00000 0.00200 0.01664 D11 0.36978 -0.00023 0.00172 0.00000 0.00180 0.37158 D12 -2.79179 0.00024 -0.00121 0.00000 -0.00116 -2.79295 D13 0.00777 -0.00025 0.00095 0.00000 0.00095 0.00872 D14 -3.12394 -0.00048 0.00250 0.00000 0.00250 -3.12144 D15 -3.13675 -0.00015 0.00059 0.00000 0.00059 -3.13616 D16 0.01472 -0.00038 0.00214 0.00000 0.00214 0.01686 D17 -0.00360 0.00021 -0.00018 0.00000 -0.00018 -0.00377 D18 -3.13128 -0.00038 0.00152 0.00000 0.00152 -3.12977 D19 3.12822 0.00044 -0.00172 0.00000 -0.00172 3.12650 D20 0.00053 -0.00015 -0.00002 0.00000 -0.00002 0.00051 D21 -0.00055 -0.00006 -0.00027 0.00000 -0.00027 -0.00083 D22 3.12778 0.00051 -0.00189 0.00000 -0.00189 3.12589 D23 0.00232 -0.00096 -0.00523 0.00000 -0.00556 -0.00323 D24 -0.56695 0.00063 -0.05909 0.00000 -0.05842 -0.62538 D25 -2.53534 0.00059 0.05688 0.00000 0.05698 -2.47836 D26 -0.01731 0.00004 -0.00339 0.00000 -0.00349 -0.02080 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.407227 0.001800 NO RMS Displacement 0.122185 0.001200 NO Predicted change in Energy=-1.900004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 00:58:40 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342639 -0.036958 0.252852 2 6 0 -1.439163 -0.050020 1.658212 3 6 0 -0.253115 -0.028792 2.421651 4 6 0 0.984437 -0.006696 1.750174 5 6 0 0.982026 0.004013 0.341950 6 7 0 -0.155374 -0.010189 -0.403581 7 1 0 -0.293083 -0.032548 3.508552 8 1 0 -2.233192 -0.029631 -0.371101 9 1 0 -2.410013 -0.054905 2.142735 10 1 0 1.923325 -0.008608 2.297087 11 1 0 1.914579 0.010031 -0.217643 12 47 0 -8.424772 -0.076605 6.407543 13 47 0 -9.952478 -0.643472 4.279513 14 47 0 -10.802113 -1.609146 1.833827 15 47 0 -12.709674 -0.416331 3.518542 16 47 0 -15.025175 0.421741 4.573438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408732 0.000000 3 C 2.427101 1.410673 0.000000 4 C 2.767341 2.425731 1.408156 0.000000 5 C 2.326732 2.756378 2.419050 1.408267 0.000000 6 N 1.356915 2.429134 2.826983 2.436769 1.360035 7 H 3.420698 2.176594 1.087643 2.173619 3.413885 8 H 1.087408 2.179223 3.423473 3.854021 3.293509 9 H 2.170546 1.085052 2.175014 3.417415 3.840863 10 H 3.853080 3.422893 2.180095 1.086567 2.169969 11 H 3.291359 3.843179 3.415593 2.176637 1.087583 12 Ag 9.382878 8.447224 9.092062 10.499009 11.193112 13 Ag 9.524242 8.927482 9.894802 11.243627 11.639888 14 Ag 9.718689 9.493501 10.682903 11.895277 11.987240 15 Ag 11.832926 11.428886 12.510764 13.813891 14.061652 16 Ag 14.355824 13.903267 14.934756 16.262290 16.562321 6 7 8 9 10 6 N 0.000000 7 H 3.914620 0.000000 8 H 2.078163 4.337712 0.000000 9 H 3.401341 2.519395 2.520174 0.000000 10 H 3.408020 2.526002 4.939262 4.336334 0.000000 11 H 2.078386 4.331295 4.150799 4.927241 2.514815 12 Ag 10.713485 8.633102 9.180843 7.373356 11.134791 13 Ag 10.877300 9.709351 9.032850 7.861361 12.056855 14 Ag 10.996168 10.757792 8.987935 8.540400 12.834061 15 Ag 13.158968 12.422524 11.181928 10.397426 14.689549 16 Ag 15.686564 14.777513 13.721772 12.856042 17.106099 11 12 13 14 15 11 H 0.000000 12 Ag 12.280178 0.000000 13 Ag 12.707420 2.680249 0.000000 14 Ag 12.982470 5.377668 2.763293 0.000000 15 Ag 15.099988 5.179009 2.869286 2.810669 0.000000 16 Ag 17.609067 6.868597 5.191660 5.428096 2.678940 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2748532 0.0419882 0.0374334 Leave Link 202 at Mon Jun 2 00:58:42 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 907.3109936873 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 00:58:42 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= 3240 NPrTT= 20363 LenC2= 2547 LenP2D= 10729. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 2 00:58:50 2008, MaxMem= 62914560 cpu: 6.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 00:58:50 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= 7676.19836315783 Leave Link 401 at Mon Jun 2 00:59:13 2008, MaxMem= 62914560 cpu: 21.5 (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= 188451 LGW= 188450. 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= -977.298238606478 Grad=1.596D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982386065D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984246442D+02 DE=-1.86D-04 ILin= 3 X=4.243D-01 Y=-9.772984845708D+02 DE=-2.46D-04 ILin= 4 X=6.000D-01 Y=-9.772985521859D+02 DE=-3.14D-04 ILin= 5 X=8.485D-01 Y=-9.772986135375D+02 DE=-3.75D-04 ILin= 6 X=1.200D+00 Y=-9.772986317540D+02 DE=-3.93D-04 ILin= 7 X=1.697D+00 Y=-9.772985204024D+02 DE=-2.82D-04 An expanding polynomial of degree 7 produced 1.1040 Iteration 2 EE= -977.298634750904 Delta-E= -0.000396144426 Grad=1.715D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-05 Max=1.06D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.22D-05 Max=7.08D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.93D-05 Max=6.17D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-05 Max=3.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.08D-06 Max=1.12D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.80D-06 Max=5.80D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=3.63D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.85D-07 Max=2.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.80D-07 Max=1.43D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-07 Max=6.31D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.00D-08 Max=2.39D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.18D-08 Max=1.22D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.15D-08 Max=6.04D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-08 Max=2.09D-07 LinEq1: Iter= 14 NonCon= 0 RMS=5.12D-09 Max=8.87D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 41.76 degrees. ILin= 1 X=0.000D+00 Y=-9.772986347509D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986384128D+02 DE=-3.66D-06 ILin= 3 X=1.414D+00 Y=-9.772986377848D+02 DE=-3.03D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.772986347521D+02 DE=-1.22D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.772986261744D+02 DE= 8.58D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.772986054669D+02 DE= 2.93D-05 An expanding polynomial of degree 6 produced 1.0001 Iteration 3 EE= -977.298638412801 Delta-E= -0.000003661898 Grad=1.759D-05 QCNR: CnvC1=1.76D-10 CnvC2=1.76D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.20D-08 Max=5.28D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-08 Max=3.58D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.27D-09 Max=2.52D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.02D-09 Max=1.46D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.22D-09 Max=1.22D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-09 Max=2.75D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.97D-10 Max=1.83D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.72D-10 Max=1.11D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.03D-10 Max=4.76D-09 LinEq1: Iter= 9 NonCon= 0 RMS=8.37D-11 Max=1.62D-09 Linear equations converged to 1.759D-10 1.759D-09 after 9 iterations. Angle between quadratic step and gradient= 52.99 degrees. ILin= 1 X=0.000D+00 Y=-9.772986384128D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986384128D+02 DE=-3.96D-11 Iteration 4 EE= -977.298638412841 Delta-E= -0.000000000040 Grad=1.452D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298638413 a.u. after 4 cycles Convg = 0.1452D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 01:12:34 2008, MaxMem= 62914560 cpu: 797.7 (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= 3240 NPrTT= 20363 LenC2= 2547 LenP2D= 10729. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 01:12:45 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 01:12:45 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 Mon Jun 2 01:13:47 2008, MaxMem= 62914560 cpu: 61.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.14185878D+01 4.92223433D-01-7.50060215D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188187 0.001430690 0.001123693 2 6 0.001338321 0.001883813 0.002531379 3 6 -0.001379205 -0.000765679 -0.001026385 4 6 -0.000858033 -0.000584573 -0.000545615 5 6 -0.000496000 -0.001708157 -0.001377746 6 7 0.002830931 0.000190808 -0.000086482 7 1 -0.000536276 -0.000109101 -0.000486518 8 1 0.000019845 -0.000961083 0.000471255 9 1 -0.001055187 -0.000792005 -0.000360207 10 1 0.000009374 0.000758958 -0.000161057 11 1 0.000111192 0.000644343 -0.000061800 12 47 0.000523683 0.000309079 0.000497590 13 47 0.001957052 -0.000288616 0.000690218 14 47 -0.001424812 0.000727203 0.000403299 15 47 -0.000397504 -0.001069843 -0.001686629 16 47 -0.000455193 0.000334164 0.000075004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830931 RMS 0.001019773 Leave Link 716 at Mon Jun 2 01:13:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002651939 RMS 0.000740684 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.695 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06092895 RMS(Int)= 0.05048729 Iteration 2 RMS(Cart)= 0.04539710 RMS(Int)= 0.01649258 Iteration 3 RMS(Cart)= 0.02380736 RMS(Int)= 0.00022828 Iteration 4 RMS(Cart)= 0.00001203 RMS(Int)= 0.00022818 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 -0.00005 -0.00001 0.00000 -0.00001 2.66211 R2 2.56420 0.00188 -0.00040 0.00000 -0.00040 2.56380 R3 2.05490 -0.00029 0.00008 0.00000 0.00008 2.05498 R4 2.66578 -0.00265 0.00063 0.00000 0.00063 2.66641 R5 2.05045 0.00060 -0.00022 0.00000 -0.00022 2.05023 R6 2.66103 0.00059 0.00004 0.00000 0.00004 2.66107 R7 2.05535 -0.00047 0.00015 0.00000 0.00015 2.05550 R8 2.66124 0.00006 -0.00010 0.00000 -0.00010 2.66114 R9 2.05331 -0.00007 0.00002 0.00000 0.00002 2.05333 R10 2.57009 -0.00201 0.00053 0.00000 0.00053 2.57063 R11 2.05523 0.00013 -0.00001 0.00000 -0.00001 2.05523 R12 13.93362 -0.00019 -0.48615 0.00000 -0.48625 13.44738 R13 14.85582 -0.00001 -0.50579 0.00000 -0.50570 14.35012 R14 5.06494 0.00072 -0.00099 0.00000 -0.00102 5.06392 R15 5.22187 0.00062 -0.00218 0.00000 -0.00230 5.21956 R16 5.42216 0.00208 -0.02150 0.00000 -0.02166 5.40051 R17 5.31139 -0.00169 0.00923 0.00000 0.00950 5.32089 R18 5.06246 0.00053 -0.00125 0.00000 -0.00125 5.06121 A1 2.14450 0.00105 -0.00052 0.00000 -0.00052 2.14398 A2 2.11341 -0.00092 0.00047 0.00000 0.00047 2.11387 A3 2.02512 -0.00012 0.00001 0.00000 0.00001 2.02513 A4 2.07390 -0.00096 0.00046 0.00000 0.00046 2.07435 A5 2.10229 0.00020 0.00024 0.00000 0.00023 2.10253 A6 2.10677 0.00078 -0.00075 0.00000 -0.00075 2.10602 A7 2.07268 0.00026 -0.00006 0.00000 -0.00006 2.07262 A8 2.10583 -0.00070 0.00032 0.00000 0.00032 2.10616 A9 2.10467 0.00044 -0.00026 0.00000 -0.00027 2.10441 A10 2.06627 0.00097 -0.00046 0.00000 -0.00046 2.06581 A11 2.11689 -0.00032 0.00009 0.00000 0.00009 2.11698 A12 2.09997 -0.00065 0.00035 0.00000 0.00035 2.10032 A13 2.15257 -0.00086 0.00040 0.00000 0.00040 2.15297 A14 2.10957 0.00043 -0.00009 0.00000 -0.00009 2.10948 A15 2.02094 0.00044 -0.00033 0.00000 -0.00033 2.02062 A16 2.05642 -0.00045 0.00017 0.00000 0.00017 2.05659 A17 2.94209 0.00014 0.00530 0.00000 0.00511 2.94720 A18 1.65148 -0.00030 0.00643 0.00000 0.00736 1.65884 A19 2.57538 -0.00044 -0.00989 0.00000 -0.01094 2.56445 A20 2.83010 0.00059 -0.00162 0.00000 -0.00132 2.82877 A21 2.40617 0.00031 -0.00337 0.00000 -0.00368 2.40249 A22 2.42022 0.00030 -0.00173 0.00000 -0.00168 2.41854 A23 2.84182 -0.00003 -0.00010 0.00000 -0.00004 2.84178 A24 3.29544 0.00012 0.01791 0.00000 0.01852 3.31396 A25 3.14805 0.00072 -0.00228 0.00000 -0.00269 3.14535 D1 0.00478 -0.00001 0.00086 0.00000 0.00087 0.00566 D2 3.12386 0.00054 -0.00206 0.00000 -0.00208 3.12178 D3 -3.11703 -0.00079 0.00325 0.00000 0.00326 -3.11377 D4 0.00205 -0.00023 0.00033 0.00000 0.00031 0.00236 D5 0.00031 -0.00005 -0.00007 0.00000 -0.00008 0.00023 D6 3.12306 0.00068 -0.00235 0.00000 -0.00236 3.12070 D7 -0.00923 0.00019 -0.00128 0.00000 -0.00129 -0.01052 D8 3.13566 0.00007 -0.00091 0.00000 -0.00093 3.13473 D9 -3.12825 -0.00036 0.00164 0.00000 0.00165 -3.12659 D10 0.01664 -0.00048 0.00200 0.00000 0.00202 0.01866 D11 0.37158 -0.00029 0.00180 0.00000 0.00190 0.37349 D12 -2.79295 0.00026 -0.00116 0.00000 -0.00109 -2.79404 D13 0.00872 -0.00028 0.00095 0.00000 0.00096 0.00968 D14 -3.12144 -0.00055 0.00250 0.00000 0.00251 -3.11893 D15 -3.13616 -0.00017 0.00059 0.00000 0.00059 -3.13557 D16 0.01686 -0.00043 0.00214 0.00000 0.00214 0.01900 D17 -0.00377 0.00023 -0.00018 0.00000 -0.00017 -0.00395 D18 -3.12977 -0.00043 0.00152 0.00000 0.00152 -3.12825 D19 3.12650 0.00050 -0.00172 0.00000 -0.00171 3.12479 D20 0.00051 -0.00016 -0.00002 0.00000 -0.00002 0.00049 D21 -0.00083 -0.00006 -0.00027 0.00000 -0.00027 -0.00110 D22 3.12589 0.00057 -0.00189 0.00000 -0.00188 3.12401 D23 -0.00323 -0.00105 -0.00556 0.00000 -0.00591 -0.00914 D24 -0.62538 0.00068 -0.05842 0.00000 -0.05768 -0.68306 D25 -2.47836 0.00061 0.05698 0.00000 0.05708 -2.42128 D26 -0.02080 0.00006 -0.00349 0.00000 -0.00360 -0.02440 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.414711 0.001800 NO RMS Displacement 0.122710 0.001200 NO Predicted change in Energy=-1.331714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 01:13:50 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423292 -0.053619 0.269017 2 6 0 -1.525298 -0.060690 1.674029 3 6 0 -0.342708 -0.022216 2.442753 4 6 0 0.897528 0.008896 1.776561 5 6 0 0.900574 0.012143 0.368352 6 7 0 -0.233599 -0.017732 -0.382130 7 1 0 -0.387163 -0.020086 3.529564 8 1 0 -2.311128 -0.056459 -0.358906 9 1 0 -2.497778 -0.071342 2.154915 10 1 0 1.834049 0.017956 2.327463 11 1 0 1.835288 0.023252 -0.187540 12 47 0 -8.240802 -0.129296 6.356393 13 47 0 -9.776928 -0.679624 4.230761 14 47 0 -10.643059 -1.655216 1.796199 15 47 0 -12.516386 -0.385765 3.471693 16 47 0 -14.805720 0.521683 4.524628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408727 0.000000 3 C 2.427710 1.411005 0.000000 4 C 2.768176 2.425993 1.408178 0.000000 5 C 2.326917 2.755894 2.418691 1.408215 0.000000 6 N 1.356705 2.428605 2.826993 2.437233 1.360318 7 H 3.421382 2.177157 1.087722 2.173544 3.413585 8 H 1.087451 2.179534 3.424200 3.854862 3.293727 9 H 2.170587 1.084934 2.174762 3.417264 3.840257 10 H 3.853905 3.423211 2.180178 1.086575 2.170143 11 H 3.291306 3.842658 3.415285 2.176531 1.087580 12 Ag 9.140039 8.187016 8.815210 10.222673 10.928924 13 Ag 9.266636 8.660794 9.624638 10.974569 11.375666 14 Ag 9.481640 9.256943 10.449016 11.659965 11.750501 15 Ag 11.550939 11.141871 12.222493 13.526357 13.776932 16 Ag 14.054557 13.595392 14.622200 15.950135 16.254904 6 7 8 9 10 6 N 0.000000 7 H 3.914708 0.000000 8 H 2.078019 4.338567 0.000000 9 H 3.400879 2.519322 2.520785 0.000000 10 H 3.408568 2.525921 4.940102 4.336181 0.000000 11 H 2.078422 4.331054 4.150721 4.926612 2.515008 12 Ag 10.465918 8.347606 8.958883 7.116045 10.851570 13 Ag 10.620357 9.438981 8.785872 7.593758 11.786600 14 Ag 10.760266 10.529083 8.753375 8.305596 12.599998 15 Ag 12.878442 12.134872 10.905468 10.109663 14.401640 16 Ag 15.385511 14.463003 13.427508 12.548014 16.791759 11 12 13 14 15 11 H 0.000000 12 Ag 12.015569 0.000000 13 Ag 12.444234 2.679712 0.000000 14 Ag 12.746043 5.375373 2.762074 0.000000 15 Ag 14.816472 5.164097 2.857826 2.815696 0.000000 16 Ag 17.302488 6.846699 5.178633 5.432399 2.678280 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2717702 0.0435902 0.0388259 Leave Link 202 at Mon Jun 2 01:13:53 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 912.3410928345 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 01:13:53 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2566 LenP2D= 10805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 162 162 162 162. Leave Link 302 at Mon Jun 2 01:14:01 2008, MaxMem= 62914560 cpu: 6.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 01:14:01 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= 7672.13111809365 Leave Link 401 at Mon Jun 2 01:14:24 2008, MaxMem= 62914560 cpu: 21.7 (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= 188451 LGW= 188450. 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= -977.298239491521 Grad=1.614D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982394915D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984303161D+02 DE=-1.91D-04 ILin= 3 X=4.243D-01 Y=-9.772984917844D+02 DE=-2.52D-04 ILin= 4 X=6.000D-01 Y=-9.772985611384D+02 DE=-3.22D-04 ILin= 5 X=8.485D-01 Y=-9.772986240665D+02 DE=-3.85D-04 ILin= 6 X=1.200D+00 Y=-9.772986427465D+02 DE=-4.03D-04 ILin= 7 X=1.697D+00 Y=-9.772985285163D+02 DE=-2.89D-04 An expanding polynomial of degree 7 produced 1.1040 Iteration 2 EE= -977.298645822186 Delta-E= -0.000406330665 Grad=1.757D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-05 Max=1.12D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.31D-05 Max=7.40D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.01D-05 Max=6.32D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-05 Max=3.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.33D-06 Max=1.25D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.93D-06 Max=6.40D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.63D-06 Max=3.79D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.13D-07 Max=2.38D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.05D-07 Max=1.54D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.30D-07 Max=6.67D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.37D-08 Max=2.40D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.46D-08 Max=1.27D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.35D-08 Max=6.31D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.11D-08 Max=2.37D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.08D-09 Max=1.23D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.19D-09 Max=9.38D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 42.01 degrees. ILin= 1 X=0.000D+00 Y=-9.772986458222D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986496408D+02 DE=-3.82D-06 ILin= 3 X=1.414D+00 Y=-9.772986489859D+02 DE=-3.16D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298649640765 Delta-E= -0.000003818579 Grad=1.818D-05 QCNR: CnvC1=1.82D-10 CnvC2=1.82D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.25D-08 Max=5.38D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-08 Max=3.94D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-09 Max=2.68D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.37D-09 Max=1.48D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.49D-09 Max=1.29D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-09 Max=3.05D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.50D-10 Max=1.96D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.01D-10 Max=1.19D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.24D-10 Max=5.73D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-10 Max=2.29D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.52D-11 Max=1.18D-09 Linear equations converged to 1.818D-10 1.818D-09 after 10 iterations. Angle between quadratic step and gradient= 53.57 degrees. ILin= 1 X=0.000D+00 Y=-9.772986496408D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986496408D+02 DE=-4.25D-11 Iteration 4 EE= -977.298649640807 Delta-E= -0.000000000043 Grad=1.441D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298649641 a.u. after 4 cycles Convg = 0.1441D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 01:27:23 2008, MaxMem= 62914560 cpu: 776.2 (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= 3240 NPrTT= 20363 LenC2= 2566 LenP2D= 10805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 01:27:38 2008, MaxMem= 62914560 cpu: 11.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 01:27:39 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 Mon Jun 2 01:28:42 2008, MaxMem= 62914560 cpu: 62.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.10350441D+01 4.86704748D-01-7.40646971D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219586 0.001597897 0.001258052 2 6 0.001438877 0.002163991 0.002803964 3 6 -0.001522158 -0.000881963 -0.001163196 4 6 -0.000978877 -0.000690502 -0.000605496 5 6 -0.000551152 -0.001910892 -0.001561615 6 7 0.003211026 0.000243131 -0.000086809 7 1 -0.000608992 -0.000133725 -0.000553453 8 1 0.000029856 -0.001077352 0.000541959 9 1 -0.001149008 -0.000901217 -0.000347834 10 1 0.000007383 0.000855534 -0.000182770 11 1 0.000118833 0.000720361 -0.000075016 12 47 0.000597588 0.000332600 0.000564872 13 47 0.002327321 -0.000385370 0.000799584 14 47 -0.001594778 0.000869070 0.000458455 15 47 -0.000635966 -0.001138041 -0.001912061 16 47 -0.000470368 0.000336479 0.000061363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211026 RMS 0.001152189 Leave Link 716 at Mon Jun 2 01:28:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997219 RMS 0.000838197 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.838 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06163714 RMS(Int)= 0.05048923 Iteration 2 RMS(Cart)= 0.04542643 RMS(Int)= 0.01649440 Iteration 3 RMS(Cart)= 0.02379748 RMS(Int)= 0.00024096 Iteration 4 RMS(Cart)= 0.00001311 RMS(Int)= 0.00024084 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66211 -0.00005 -0.00001 0.00000 -0.00001 2.66210 R2 2.56380 0.00212 -0.00040 0.00000 -0.00040 2.56340 R3 2.05498 -0.00033 0.00008 0.00000 0.00008 2.05506 R4 2.66641 -0.00300 0.00063 0.00000 0.00063 2.66704 R5 2.05023 0.00067 -0.00022 0.00000 -0.00022 2.05001 R6 2.66107 0.00065 0.00004 0.00000 0.00004 2.66111 R7 2.05550 -0.00053 0.00015 0.00000 0.00015 2.05565 R8 2.66114 0.00008 -0.00010 0.00000 -0.00010 2.66104 R9 2.05333 -0.00008 0.00002 0.00000 0.00002 2.05334 R10 2.57063 -0.00228 0.00053 0.00000 0.00053 2.57116 R11 2.05523 0.00015 -0.00001 0.00000 -0.00001 2.05522 R12 13.44738 -0.00021 -0.48625 0.00000 -0.48636 12.96102 R13 14.35012 -0.00001 -0.50570 0.00000 -0.50559 13.84454 R14 5.06392 0.00082 -0.00102 0.00000 -0.00105 5.06287 R15 5.21956 0.00069 -0.00230 0.00000 -0.00243 5.21713 R16 5.40051 0.00248 -0.02166 0.00000 -0.02182 5.37869 R17 5.32089 -0.00192 0.00950 0.00000 0.00979 5.33068 R18 5.06121 0.00054 -0.00125 0.00000 -0.00125 5.05997 A1 2.14398 0.00119 -0.00052 0.00000 -0.00052 2.14347 A2 2.11387 -0.00104 0.00047 0.00000 0.00046 2.11434 A3 2.02513 -0.00013 0.00001 0.00000 0.00001 2.02514 A4 2.07435 -0.00109 0.00046 0.00000 0.00045 2.07481 A5 2.10253 0.00024 0.00023 0.00000 0.00023 2.10276 A6 2.10602 0.00087 -0.00075 0.00000 -0.00076 2.10527 A7 2.07262 0.00029 -0.00006 0.00000 -0.00006 2.07256 A8 2.10616 -0.00080 0.00032 0.00000 0.00032 2.10648 A9 2.10441 0.00050 -0.00027 0.00000 -0.00027 2.10414 A10 2.06581 0.00110 -0.00046 0.00000 -0.00046 2.06535 A11 2.11698 -0.00037 0.00009 0.00000 0.00009 2.11708 A12 2.10032 -0.00073 0.00035 0.00000 0.00035 2.10067 A13 2.15297 -0.00097 0.00040 0.00000 0.00040 2.15337 A14 2.10948 0.00049 -0.00009 0.00000 -0.00009 2.10939 A15 2.02062 0.00049 -0.00033 0.00000 -0.00033 2.02029 A16 2.05659 -0.00052 0.00017 0.00000 0.00017 2.05677 A17 2.94720 0.00014 0.00511 0.00000 0.00489 2.95208 A18 1.65884 -0.00031 0.00736 0.00000 0.00830 1.66714 A19 2.56445 -0.00048 -0.01094 0.00000 -0.01200 2.55245 A20 2.82877 0.00067 -0.00132 0.00000 -0.00097 2.82780 A21 2.40249 0.00035 -0.00368 0.00000 -0.00404 2.39845 A22 2.41854 0.00038 -0.00168 0.00000 -0.00160 2.41694 A23 2.84178 -0.00007 -0.00004 0.00000 0.00004 2.84182 A24 3.31396 0.00013 0.01852 0.00000 0.01919 3.33315 A25 3.14535 0.00070 -0.00269 0.00000 -0.00314 3.14221 D1 0.00566 -0.00002 0.00087 0.00000 0.00089 0.00655 D2 3.12178 0.00062 -0.00208 0.00000 -0.00210 3.11968 D3 -3.11377 -0.00089 0.00326 0.00000 0.00328 -3.11049 D4 0.00236 -0.00026 0.00031 0.00000 0.00029 0.00265 D5 0.00023 -0.00006 -0.00008 0.00000 -0.00009 0.00014 D6 3.12070 0.00076 -0.00236 0.00000 -0.00236 3.11834 D7 -0.01052 0.00022 -0.00129 0.00000 -0.00131 -0.01183 D8 3.13473 0.00009 -0.00093 0.00000 -0.00094 3.13379 D9 -3.12659 -0.00041 0.00165 0.00000 0.00167 -3.12492 D10 0.01866 -0.00054 0.00202 0.00000 0.00204 0.02070 D11 0.37349 -0.00035 0.00190 0.00000 0.00203 0.37552 D12 -2.79404 0.00027 -0.00109 0.00000 -0.00100 -2.79503 D13 0.00968 -0.00031 0.00096 0.00000 0.00096 0.01064 D14 -3.11893 -0.00062 0.00251 0.00000 0.00251 -3.11642 D15 -3.13557 -0.00019 0.00059 0.00000 0.00060 -3.13497 D16 0.01900 -0.00049 0.00214 0.00000 0.00215 0.02115 D17 -0.00395 0.00025 -0.00017 0.00000 -0.00017 -0.00412 D18 -3.12825 -0.00048 0.00152 0.00000 0.00152 -3.12673 D19 3.12479 0.00056 -0.00171 0.00000 -0.00171 3.12308 D20 0.00049 -0.00018 -0.00002 0.00000 -0.00002 0.00047 D21 -0.00110 -0.00006 -0.00027 0.00000 -0.00028 -0.00138 D22 3.12401 0.00064 -0.00188 0.00000 -0.00188 3.12213 D23 -0.00914 -0.00114 -0.00591 0.00000 -0.00628 -0.01542 D24 -0.68306 0.00072 -0.05768 0.00000 -0.05685 -0.73991 D25 -2.42128 0.00057 0.05708 0.00000 0.05717 -2.36411 D26 -0.02440 0.00008 -0.00360 0.00000 -0.00370 -0.02809 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.422422 0.001800 NO RMS Displacement 0.123267 0.001200 NO Predicted change in Energy=-6.435499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 01:28:45 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504155 -0.070482 0.285663 2 6 0 -1.611536 -0.071872 1.690287 3 6 0 -0.432540 -0.015932 2.464055 4 6 0 0.810178 0.024705 1.802973 5 6 0 0.818593 0.020755 0.394840 6 7 0 -0.312245 -0.024989 -0.360372 7 1 0 -0.481423 -0.008135 3.550729 8 1 0 -2.389243 -0.083626 -0.346072 9 1 0 -2.585526 -0.088649 2.167663 10 1 0 1.744274 0.044915 2.357697 11 1 0 1.755346 0.037344 -0.157467 12 47 0 -8.056365 -0.180730 6.303224 13 47 0 -9.601620 -0.716212 4.181119 14 47 0 -10.486101 -1.701182 1.758417 15 47 0 -12.321877 -0.355919 3.425011 16 47 0 -14.582184 0.621891 4.475985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408723 0.000000 3 C 2.428317 1.411339 0.000000 4 C 2.769011 2.426256 1.408200 0.000000 5 C 2.327102 2.755410 2.418332 1.408163 0.000000 6 N 1.356495 2.428076 2.827002 2.437696 1.360601 7 H 3.422064 2.177720 1.087801 2.173468 3.413284 8 H 1.087493 2.179844 3.424920 3.855699 3.293943 9 H 2.170626 1.084817 2.174508 3.417112 3.839648 10 H 3.854728 3.423526 2.180260 1.086583 2.170317 11 H 3.291251 3.842136 3.414975 2.176425 1.087577 12 Ag 8.896890 7.926340 8.537511 9.945353 10.663699 13 Ag 9.008911 8.394097 9.354717 10.705609 11.111249 14 Ag 9.246812 9.023148 10.218223 11.427448 11.516098 15 Ag 11.267657 10.853634 11.932953 13.237324 13.490581 16 Ag 13.750382 13.284545 14.306191 15.634143 15.943683 6 7 8 9 10 6 N 0.000000 7 H 3.914795 0.000000 8 H 2.077874 4.339416 0.000000 9 H 3.400415 2.519247 2.521391 0.000000 10 H 3.409114 2.525840 4.940936 4.336026 0.000000 11 H 2.078458 4.330810 4.150641 4.925979 2.515200 12 Ag 10.217591 8.061375 8.737210 6.858675 10.567432 13 Ag 10.363175 9.169338 8.538970 7.326214 11.516661 14 Ag 10.526453 10.303998 8.520826 8.073835 12.368915 15 Ag 12.596424 11.846228 10.627908 9.820839 14.112279 16 Ag 15.081112 14.145122 13.130796 12.237361 16.473411 11 12 13 14 15 11 H 0.000000 12 Ag 11.749798 0.000000 13 Ag 12.180798 2.679157 0.000000 14 Ag 12.511838 5.373142 2.760789 0.000000 15 Ag 14.531242 5.148727 2.846280 2.820876 0.000000 16 Ag 16.991923 6.824171 5.165606 5.436887 2.677619 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2685263 0.0452814 0.0403053 Leave Link 202 at Mon Jun 2 01:28:47 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 917.6194405327 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 01:28:48 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= 3240 NPrTT= 20363 LenC2= 2591 LenP2D= 10895. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 165 165 165 165. Leave Link 302 at Mon Jun 2 01:28:55 2008, MaxMem= 62914560 cpu: 6.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 01:28:56 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= 7667.87424284056 Leave Link 401 at Mon Jun 2 01:29:19 2008, MaxMem= 62914560 cpu: 21.9 (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= 188451 LGW= 188450. 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= -977.298235692963 Grad=1.633D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982356930D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984315066D+02 DE=-1.96D-04 ILin= 3 X=4.243D-01 Y=-9.772984945805D+02 DE=-2.59D-04 ILin= 4 X=6.000D-01 Y=-9.772985657442D+02 DE=-3.30D-04 ILin= 5 X=8.485D-01 Y=-9.772986303092D+02 DE=-3.95D-04 ILin= 6 X=1.200D+00 Y=-9.772986494587D+02 DE=-4.14D-04 ILin= 7 X=1.697D+00 Y=-9.772985322000D+02 DE=-2.97D-04 An expanding polynomial of degree 7 produced 1.1039 Iteration 2 EE= -977.298652620856 Delta-E= -0.000416927893 Grad=1.803D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-05 Max=1.18D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.41D-05 Max=7.73D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-05 Max=6.48D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-05 Max=3.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.60D-06 Max=1.40D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.06D-06 Max=6.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.72D-06 Max=3.98D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.41D-07 Max=2.38D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.31D-07 Max=1.67D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.40D-07 Max=7.05D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.83D-08 Max=2.41D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.82D-08 Max=1.44D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.61D-08 Max=6.61D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.26D-08 Max=2.91D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.49D-09 Max=1.55D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.10D-09 Max=9.99D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 42.27 degrees. ILin= 1 X=0.000D+00 Y=-9.772986526209D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986566138D+02 DE=-3.99D-06 ILin= 3 X=1.414D+00 Y=-9.772986559291D+02 DE=-3.31D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298656613821 Delta-E= -0.000003992965 Grad=1.869D-05 QCNR: CnvC1=1.87D-10 CnvC2=1.87D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.30D-08 Max=5.63D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-08 Max=3.92D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.84D-09 Max=2.54D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.58D-09 Max=1.66D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-09 Max=1.35D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-09 Max=3.96D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.15D-10 Max=2.20D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.30D-10 Max=1.30D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.40D-10 Max=5.44D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-10 Max=2.23D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.18D-11 Max=1.04D-09 Linear equations converged to 1.869D-10 1.869D-09 after 10 iterations. Angle between quadratic step and gradient= 53.92 degrees. ILin= 1 X=0.000D+00 Y=-9.772986566138D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986566139D+02 DE=-4.32D-11 Iteration 4 EE= -977.298656613864 Delta-E= -0.000000000043 Grad=1.407D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298656614 a.u. after 4 cycles Convg = 0.1407D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 01:42:29 2008, MaxMem= 62914560 cpu: 787.2 (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= 3240 NPrTT= 20363 LenC2= 2591 LenP2D= 10895. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 01:42:40 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 01:42:41 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 Mon Jun 2 01:43:45 2008, MaxMem= 62914560 cpu: 62.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.06481132D+01 4.80883480D-01-7.31074357D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255032 0.001764034 0.001391361 2 6 0.001527271 0.002452781 0.003075567 3 6 -0.001660754 -0.001004336 -0.001299310 4 6 -0.001097449 -0.000799780 -0.000667215 5 6 -0.000600399 -0.002115677 -0.001742756 6 7 0.003593048 0.000304143 -0.000087659 7 1 -0.000683278 -0.000160724 -0.000620927 8 1 0.000041523 -0.001192971 0.000614592 9 1 -0.001244080 -0.001013995 -0.000331753 10 1 0.000003985 0.000951846 -0.000205013 11 1 0.000125825 0.000796431 -0.000089341 12 47 0.000677232 0.000351793 0.000632877 13 47 0.002733660 -0.000497054 0.000916585 14 47 -0.001752355 0.001005946 0.000506648 15 47 -0.000890061 -0.001189114 -0.002167799 16 47 -0.000519134 0.000346678 0.000074142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593048 RMS 0.001288611 Leave Link 716 at Mon Jun 2 01:43:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003343849 RMS 0.000936184 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06239305 RMS(Int)= 0.05049127 Iteration 2 RMS(Cart)= 0.04545820 RMS(Int)= 0.01649616 Iteration 3 RMS(Cart)= 0.02378652 RMS(Int)= 0.00025464 Iteration 4 RMS(Cart)= 0.00001460 RMS(Int)= 0.00025451 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 -0.00005 -0.00001 0.00000 -0.00001 2.66209 R2 2.56340 0.00237 -0.00040 0.00000 -0.00040 2.56301 R3 2.05506 -0.00038 0.00008 0.00000 0.00008 2.05515 R4 2.66704 -0.00334 0.00063 0.00000 0.00063 2.66767 R5 2.05001 0.00075 -0.00022 0.00000 -0.00022 2.04978 R6 2.66111 0.00071 0.00004 0.00000 0.00004 2.66115 R7 2.05565 -0.00059 0.00015 0.00000 0.00015 2.05580 R8 2.66104 0.00009 -0.00010 0.00000 -0.00010 2.66094 R9 2.05334 -0.00008 0.00002 0.00000 0.00002 2.05336 R10 2.57116 -0.00256 0.00053 0.00000 0.00053 2.57170 R11 2.05522 0.00017 -0.00001 0.00000 -0.00001 2.05522 R12 12.96102 -0.00024 -0.48636 0.00000 -0.48649 12.47453 R13 13.84454 -0.00002 -0.50559 0.00000 -0.50546 13.33908 R14 5.06287 0.00093 -0.00105 0.00000 -0.00109 5.06178 R15 5.21713 0.00076 -0.00243 0.00000 -0.00256 5.21458 R16 5.37869 0.00292 -0.02182 0.00000 -0.02199 5.35670 R17 5.33068 -0.00212 0.00979 0.00000 0.01009 5.34077 R18 5.05997 0.00060 -0.00125 0.00000 -0.00125 5.05872 A1 2.14347 0.00133 -0.00052 0.00000 -0.00052 2.14295 A2 2.11434 -0.00117 0.00046 0.00000 0.00046 2.11480 A3 2.02514 -0.00015 0.00001 0.00000 0.00001 2.02515 A4 2.07481 -0.00122 0.00045 0.00000 0.00045 2.07526 A5 2.10276 0.00029 0.00023 0.00000 0.00023 2.10299 A6 2.10527 0.00095 -0.00076 0.00000 -0.00076 2.10451 A7 2.07256 0.00033 -0.00006 0.00000 -0.00006 2.07250 A8 2.10648 -0.00090 0.00032 0.00000 0.00032 2.10680 A9 2.10414 0.00057 -0.00027 0.00000 -0.00027 2.10387 A10 2.06535 0.00123 -0.00046 0.00000 -0.00046 2.06488 A11 2.11708 -0.00041 0.00009 0.00000 0.00009 2.11717 A12 2.10067 -0.00082 0.00035 0.00000 0.00035 2.10102 A13 2.15337 -0.00108 0.00040 0.00000 0.00040 2.15377 A14 2.10939 0.00054 -0.00009 0.00000 -0.00009 2.10929 A15 2.02029 0.00055 -0.00033 0.00000 -0.00033 2.01996 A16 2.05677 -0.00059 0.00017 0.00000 0.00018 2.05695 A17 2.95208 0.00016 0.00489 0.00000 0.00464 2.95672 A18 1.66714 -0.00028 0.00830 0.00000 0.00924 1.67638 A19 2.55245 -0.00050 -0.01200 0.00000 -0.01305 2.53939 A20 2.82780 0.00073 -0.00097 0.00000 -0.00056 2.82724 A21 2.39845 0.00039 -0.00404 0.00000 -0.00445 2.39399 A22 2.41694 0.00043 -0.00160 0.00000 -0.00151 2.41544 A23 2.84182 -0.00010 0.00004 0.00000 0.00014 2.84195 A24 3.33315 0.00017 0.01919 0.00000 0.01995 3.35311 A25 3.14221 0.00065 -0.00314 0.00000 -0.00362 3.13859 D1 0.00655 -0.00003 0.00089 0.00000 0.00092 0.00746 D2 3.11968 0.00069 -0.00210 0.00000 -0.00213 3.11755 D3 -3.11049 -0.00100 0.00328 0.00000 0.00331 -3.10718 D4 0.00265 -0.00028 0.00029 0.00000 0.00026 0.00291 D5 0.00014 -0.00007 -0.00009 0.00000 -0.00010 0.00004 D6 3.11834 0.00085 -0.00236 0.00000 -0.00237 3.11597 D7 -0.01183 0.00025 -0.00131 0.00000 -0.00133 -0.01316 D8 3.13379 0.00010 -0.00094 0.00000 -0.00096 3.13283 D9 -3.12492 -0.00046 0.00167 0.00000 0.00170 -3.12322 D10 0.02070 -0.00061 0.00204 0.00000 0.00207 0.02277 D11 0.37552 -0.00041 0.00203 0.00000 0.00219 0.37771 D12 -2.79503 0.00028 -0.00100 0.00000 -0.00089 -2.79592 D13 0.01064 -0.00034 0.00096 0.00000 0.00097 0.01161 D14 -3.11642 -0.00069 0.00251 0.00000 0.00252 -3.11391 D15 -3.13497 -0.00020 0.00060 0.00000 0.00060 -3.13437 D16 0.02115 -0.00055 0.00215 0.00000 0.00215 0.02330 D17 -0.00412 0.00028 -0.00017 0.00000 -0.00016 -0.00428 D18 -3.12673 -0.00053 0.00152 0.00000 0.00152 -3.12522 D19 3.12308 0.00062 -0.00171 0.00000 -0.00170 3.12139 D20 0.00047 -0.00019 -0.00002 0.00000 -0.00002 0.00045 D21 -0.00138 -0.00006 -0.00028 0.00000 -0.00028 -0.00166 D22 3.12213 0.00071 -0.00188 0.00000 -0.00188 3.12024 D23 -0.01542 -0.00119 -0.00628 0.00000 -0.00668 -0.02209 D24 -0.73991 0.00074 -0.05685 0.00000 -0.05593 -0.79583 D25 -2.36411 0.00050 0.05717 0.00000 0.05725 -2.30686 D26 -0.02809 0.00009 -0.00370 0.00000 -0.00379 -0.03189 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.430336 0.001800 NO RMS Displacement 0.123853 0.001200 NO Predicted change in Energy=-3.348795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 01:43:48 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585257 -0.087522 0.302812 2 6 0 -1.697878 -0.083591 1.707016 3 6 0 -0.522613 -0.009989 2.485573 4 6 0 0.722364 0.040702 1.829408 5 6 0 0.736041 0.029869 0.421405 6 7 0 -0.391359 -0.031914 -0.338302 7 1 0 -0.575848 0.003221 3.572070 8 1 0 -2.467570 -0.111085 -0.332565 9 1 0 -2.673250 -0.106860 2.181022 10 1 0 1.653982 0.072225 2.387776 11 1 0 1.674694 0.052344 -0.127450 12 47 0 -7.871401 -0.230695 6.247989 13 47 0 -9.426552 -0.753202 4.130611 14 47 0 -10.331178 -1.746973 1.720518 15 47 0 -12.126138 -0.326866 3.378504 16 47 0 -14.354460 0.722219 4.427364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408719 0.000000 3 C 2.428924 1.411672 0.000000 4 C 2.769847 2.426521 1.408222 0.000000 5 C 2.327288 2.754928 2.417971 1.408110 0.000000 6 N 1.356285 2.427548 2.827008 2.438158 1.360883 7 H 3.422746 2.178282 1.087881 2.173392 3.412982 8 H 1.087536 2.180154 3.425635 3.856532 3.294155 9 H 2.170663 1.084699 2.174253 3.416958 3.839037 10 H 3.855550 3.423840 2.180341 1.086591 2.170489 11 H 3.291195 3.841612 3.414664 2.176318 1.087574 12 Ag 8.653395 7.665146 8.258885 9.666971 10.397357 13 Ag 8.751063 8.127398 9.085079 10.436778 10.846645 14 Ag 9.014145 8.792092 9.990514 11.197698 11.283979 15 Ag 10.983048 10.564168 11.642144 12.946768 13.202550 16 Ag 13.443220 12.970685 13.986660 15.314191 15.628508 6 7 8 9 10 6 N 0.000000 7 H 3.914879 0.000000 8 H 2.077727 4.340259 0.000000 9 H 3.399946 2.519171 2.521992 0.000000 10 H 3.409658 2.525759 4.941765 4.335868 0.000000 11 H 2.078493 4.330565 4.150558 4.925343 2.515389 12 Ag 9.968438 7.774339 8.515832 6.601237 10.282312 13 Ag 10.105749 8.900512 8.292147 7.058736 11.247091 14 Ag 10.294667 10.082553 8.290212 7.845119 12.140790 15 Ag 12.312866 11.556626 10.349228 9.530973 13.821451 16 Ag 14.773235 13.823842 12.831581 11.924097 16.150933 11 12 13 14 15 11 H 0.000000 12 Ag 11.482781 0.000000 13 Ag 11.917116 2.678581 0.000000 14 Ag 12.279800 5.370996 2.759434 0.000000 15 Ag 14.244243 5.132833 2.834641 2.826216 0.000000 16 Ag 16.677195 6.800939 5.152592 5.441573 2.676959 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2651565 0.0470684 0.0418791 Leave Link 202 at Mon Jun 2 01:43:50 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 923.1673082265 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 01:43:51 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2621 LenP2D= 10988. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 167 167 167 167. Leave Link 302 at Mon Jun 2 01:43:58 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 01:43:59 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= 7663.41153374132 Leave Link 401 at Mon Jun 2 01:44:21 2008, MaxMem= 62914560 cpu: 22.1 (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= 188451 LGW= 188450. 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= -977.298229643240 Grad=1.651D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982296432D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984304874D+02 DE=-2.01D-04 ILin= 3 X=4.243D-01 Y=-9.772984951790D+02 DE=-2.66D-04 ILin= 4 X=6.000D-01 Y=-9.772985681640D+02 DE=-3.39D-04 ILin= 5 X=8.485D-01 Y=-9.772986343720D+02 DE=-4.05D-04 ILin= 6 X=1.200D+00 Y=-9.772986539784D+02 DE=-4.24D-04 ILin= 7 X=1.697D+00 Y=-9.772985336307D+02 DE=-3.04D-04 An expanding polynomial of degree 7 produced 1.1037 Iteration 2 EE= -977.298657232907 Delta-E= -0.000427589667 Grad=1.853D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.94D-05 Max=1.24D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.52D-05 Max=8.08D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.16D-05 Max=6.64D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-05 Max=3.28D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.88D-06 Max=1.56D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-06 Max=7.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-06 Max=4.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.67D-07 Max=2.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.57D-07 Max=1.80D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.50D-07 Max=7.41D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-07 Max=2.38D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-08 Max=1.66D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.94D-08 Max=7.86D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-08 Max=3.53D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.72D-09 Max=1.85D-07 LinEq1: Iter= 15 NonCon= 1 RMS=4.65D-09 Max=1.24D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.33D-09 Max=4.65D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 42.53 degrees. ILin= 1 X=0.000D+00 Y=-9.772986572329D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986614156D+02 DE=-4.18D-06 ILin= 3 X=1.414D+00 Y=-9.772986606984D+02 DE=-3.47D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298661415628 Delta-E= -0.000004182721 Grad=1.855D-05 QCNR: CnvC1=1.85D-10 CnvC2=1.85D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-08 Max=5.62D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-08 Max=4.03D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.19D-09 Max=2.78D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.77D-09 Max=1.57D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-09 Max=1.31D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-09 Max=4.25D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.19D-10 Max=2.38D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.09D-10 Max=1.23D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.23D-10 Max=4.91D-09 LinEq1: Iter= 9 NonCon= 1 RMS=9.80D-11 Max=2.12D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.03D-11 Max=1.07D-09 Linear equations converged to 1.855D-10 1.855D-09 after 10 iterations. Angle between quadratic step and gradient= 54.48 degrees. ILin= 1 X=0.000D+00 Y=-9.772986614156D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986614157D+02 DE=-4.39D-11 Iteration 4 EE= -977.298661415672 Delta-E= -0.000000000044 Grad=1.519D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298661416 a.u. after 4 cycles Convg = 0.1519D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 01:58:03 2008, MaxMem= 62914560 cpu: 818.3 (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= 3240 NPrTT= 20363 LenC2= 2621 LenP2D= 10988. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 01:58:15 2008, MaxMem= 62914560 cpu: 10.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 01:58:19 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 Mon Jun 2 01:59:24 2008, MaxMem= 62914560 cpu: 63.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02577740D+01 4.74690804D-01-7.21332409D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294423 0.001928650 0.001524253 2 6 0.001603680 0.002750509 0.003345474 3 6 -0.001794966 -0.001133062 -0.001434611 4 6 -0.001213729 -0.000912412 -0.000730969 5 6 -0.000643370 -0.002322238 -0.001921093 6 7 0.003976928 0.000374314 -0.000089654 7 1 -0.000759321 -0.000190177 -0.000688889 8 1 0.000054521 -0.001307973 0.000689246 9 1 -0.001338036 -0.001130477 -0.000312382 10 1 -0.000000880 0.001047829 -0.000227821 11 1 0.000132240 0.000872533 -0.000104849 12 47 0.000760344 0.000366707 0.000701332 13 47 0.003184866 -0.000620238 0.001046753 14 47 -0.001885197 0.001130690 0.000537113 15 47 -0.001199292 -0.001239922 -0.002444985 16 47 -0.000583367 0.000385267 0.000111081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976928 RMS 0.001429669 Leave Link 716 at Mon Jun 2 01:59:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003692105 RMS 0.001035777 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.808 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06318930 RMS(Int)= 0.05049335 Iteration 2 RMS(Cart)= 0.04549282 RMS(Int)= 0.01649779 Iteration 3 RMS(Cart)= 0.02377458 RMS(Int)= 0.00026917 Iteration 4 RMS(Cart)= 0.00001597 RMS(Int)= 0.00026901 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66209 -0.00005 -0.00001 0.00000 -0.00001 2.66209 R2 2.56301 0.00262 -0.00040 0.00000 -0.00040 2.56261 R3 2.05515 -0.00042 0.00008 0.00000 0.00008 2.05523 R4 2.66767 -0.00369 0.00063 0.00000 0.00063 2.66830 R5 2.04978 0.00082 -0.00022 0.00000 -0.00022 2.04956 R6 2.66115 0.00077 0.00004 0.00000 0.00004 2.66120 R7 2.05580 -0.00065 0.00015 0.00000 0.00015 2.05595 R8 2.66094 0.00011 -0.00010 0.00000 -0.00010 2.66084 R9 2.05336 -0.00009 0.00002 0.00000 0.00002 2.05338 R10 2.57170 -0.00283 0.00053 0.00000 0.00053 2.57223 R11 2.05522 0.00019 -0.00001 0.00000 -0.00001 2.05521 R12 12.47453 -0.00027 -0.48649 0.00000 -0.48663 11.98790 R13 13.33908 -0.00002 -0.50546 0.00000 -0.50532 12.83376 R14 5.06178 0.00103 -0.00109 0.00000 -0.00113 5.06065 R15 5.21458 0.00084 -0.00256 0.00000 -0.00270 5.21188 R16 5.35670 0.00341 -0.02199 0.00000 -0.02218 5.33452 R17 5.34077 -0.00230 0.01009 0.00000 0.01041 5.35118 R18 5.05872 0.00068 -0.00125 0.00000 -0.00125 5.05747 A1 2.14295 0.00147 -0.00052 0.00000 -0.00052 2.14243 A2 2.11480 -0.00129 0.00046 0.00000 0.00046 2.11526 A3 2.02515 -0.00016 0.00001 0.00000 0.00000 2.02515 A4 2.07526 -0.00135 0.00045 0.00000 0.00045 2.07570 A5 2.10299 0.00036 0.00023 0.00000 0.00022 2.10321 A6 2.10451 0.00102 -0.00076 0.00000 -0.00076 2.10375 A7 2.07250 0.00037 -0.00006 0.00000 -0.00006 2.07245 A8 2.10680 -0.00100 0.00032 0.00000 0.00032 2.10712 A9 2.10387 0.00064 -0.00027 0.00000 -0.00027 2.10361 A10 2.06488 0.00136 -0.00046 0.00000 -0.00046 2.06442 A11 2.11717 -0.00045 0.00009 0.00000 0.00009 2.11726 A12 2.10102 -0.00090 0.00035 0.00000 0.00035 2.10137 A13 2.15377 -0.00119 0.00040 0.00000 0.00040 2.15416 A14 2.10929 0.00060 -0.00009 0.00000 -0.00010 2.10920 A15 2.01996 0.00060 -0.00033 0.00000 -0.00033 2.01963 A16 2.05695 -0.00066 0.00018 0.00000 0.00018 2.05712 A17 2.95672 0.00019 0.00464 0.00000 0.00434 2.96106 A18 1.67638 -0.00023 0.00924 0.00000 0.01018 1.68656 A19 2.53939 -0.00051 -0.01305 0.00000 -0.01410 2.52530 A20 2.82724 0.00079 -0.00056 0.00000 -0.00009 2.82715 A21 2.39399 0.00043 -0.00445 0.00000 -0.00493 2.38907 A22 2.41544 0.00044 -0.00151 0.00000 -0.00139 2.41405 A23 2.84195 -0.00010 0.00014 0.00000 0.00026 2.84221 A24 3.35311 0.00022 0.01995 0.00000 0.02080 3.37391 A25 3.13859 0.00059 -0.00362 0.00000 -0.00411 3.13448 D1 0.00746 -0.00003 0.00092 0.00000 0.00095 0.00841 D2 3.11755 0.00076 -0.00213 0.00000 -0.00216 3.11538 D3 -3.10718 -0.00110 0.00331 0.00000 0.00333 -3.10385 D4 0.00291 -0.00031 0.00026 0.00000 0.00022 0.00313 D5 0.00004 -0.00007 -0.00010 0.00000 -0.00011 -0.00007 D6 3.11597 0.00093 -0.00237 0.00000 -0.00238 3.11359 D7 -0.01316 0.00027 -0.00133 0.00000 -0.00136 -0.01452 D8 3.13283 0.00011 -0.00096 0.00000 -0.00099 3.13184 D9 -3.12322 -0.00051 0.00170 0.00000 0.00173 -3.12149 D10 0.02277 -0.00067 0.00207 0.00000 0.00211 0.02488 D11 0.37771 -0.00046 0.00219 0.00000 0.00238 0.38009 D12 -2.79592 0.00030 -0.00089 0.00000 -0.00076 -2.79668 D13 0.01161 -0.00038 0.00097 0.00000 0.00098 0.01259 D14 -3.11391 -0.00076 0.00252 0.00000 0.00252 -3.11138 D15 -3.13437 -0.00022 0.00060 0.00000 0.00061 -3.13376 D16 0.02330 -0.00060 0.00215 0.00000 0.00215 0.02545 D17 -0.00428 0.00030 -0.00016 0.00000 -0.00016 -0.00444 D18 -3.12522 -0.00058 0.00152 0.00000 0.00151 -3.12370 D19 3.12139 0.00068 -0.00170 0.00000 -0.00169 3.11970 D20 0.00045 -0.00020 -0.00002 0.00000 -0.00002 0.00043 D21 -0.00166 -0.00006 -0.00028 0.00000 -0.00029 -0.00195 D22 3.12024 0.00078 -0.00188 0.00000 -0.00188 3.11836 D23 -0.02209 -0.00121 -0.00668 0.00000 -0.00710 -0.02919 D24 -0.79583 0.00074 -0.05593 0.00000 -0.05490 -0.85074 D25 -2.30686 0.00044 0.05725 0.00000 0.05732 -2.24953 D26 -0.03189 0.00012 -0.00379 0.00000 -0.00388 -0.03577 Item Value Threshold Converged? Maximum Force 0.003692 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.438403 0.001800 NO RMS Displacement 0.124462 0.001200 NO Predicted change in Energy=-2.759212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 01:59:27 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666631 -0.104707 0.320493 2 6 0 -1.784328 -0.095871 1.724255 3 6 0 -0.612920 -0.004446 2.507329 4 6 0 0.634070 0.056849 1.855860 5 6 0 0.652867 0.039498 0.448035 6 7 0 -0.470998 -0.038457 -0.315915 7 1 0 -0.670409 0.013884 3.593614 8 1 0 -2.546153 -0.138774 -0.318341 9 1 0 -2.760933 -0.126010 2.195051 10 1 0 1.563162 0.099821 2.417678 11 1 0 1.593266 0.068283 -0.097521 12 47 0 -7.685847 -0.278940 6.190631 13 47 0 -9.251724 -0.790541 4.079263 14 47 0 -10.178206 -1.792488 1.682527 15 47 0 -11.929173 -0.298689 3.332176 16 47 0 -14.122467 0.822470 4.378617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408715 0.000000 3 C 2.429529 1.412005 0.000000 4 C 2.770682 2.426786 1.408244 0.000000 5 C 2.327474 2.754447 2.417610 1.408058 0.000000 6 N 1.356075 2.427019 2.827013 2.438620 1.361165 7 H 3.423426 2.178845 1.087960 2.173315 3.412680 8 H 1.087579 2.180462 3.426345 3.857361 3.294365 9 H 2.170696 1.084581 2.173996 3.416802 3.838423 10 H 3.856369 3.424152 2.180422 1.086600 2.170661 11 H 3.291138 3.841087 3.414351 2.176210 1.087571 12 Ag 8.409509 7.403375 7.979246 9.387439 10.129806 13 Ag 8.493077 7.860702 8.815773 10.168112 10.581858 14 Ag 8.783545 8.563728 9.765863 10.970661 11.054062 15 Ag 10.697086 10.273482 11.350090 12.654682 12.912799 16 Ag 13.133007 12.653800 13.663578 14.990192 15.309246 6 7 8 9 10 6 N 0.000000 7 H 3.914961 0.000000 8 H 2.077579 4.341095 0.000000 9 H 3.399473 2.519096 2.522584 0.000000 10 H 3.410200 2.525678 4.942590 4.335708 0.000000 11 H 2.078527 4.330319 4.150472 4.924702 2.515577 12 Ag 9.718385 7.486429 8.294746 6.343723 9.996140 13 Ag 9.848064 8.632608 8.045397 6.791334 10.977949 14 Ag 10.064804 9.864757 8.061419 7.619433 11.915578 15 Ag 12.027721 11.266136 10.069405 9.240102 13.529162 16 Ag 14.461757 13.499182 12.529822 11.608274 15.824236 11 12 13 14 15 11 H 0.000000 12 Ag 11.214427 0.000000 13 Ag 11.653193 2.677981 0.000000 14 Ag 12.049838 5.368955 2.758008 0.000000 15 Ag 13.955424 5.116343 2.822905 2.831724 0.000000 16 Ag 16.358144 6.776914 5.139606 5.446475 2.676298 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2617002 0.0489582 0.0435551 Leave Link 202 at Mon Jun 2 01:59:29 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 929.0087319168 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 01:59:31 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= 3240 NPrTT= 20363 LenC2= 2656 LenP2D= 11082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183774 NUsed= 188451 NTot= 188467 NSgBfM= 167 168 168 168. Leave Link 302 at Mon Jun 2 01:59:39 2008, MaxMem= 62914560 cpu: 7.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 01:59:40 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= 7658.72453314290 Leave Link 401 at Mon Jun 2 02:00:03 2008, MaxMem= 62914560 cpu: 22.4 (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= 188451 LGW= 188450. 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= -977.298223067684 Grad=1.669D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772982230677D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772984287954D+02 DE=-2.06D-04 ILin= 3 X=4.243D-01 Y=-9.772984950556D+02 DE=-2.72D-04 ILin= 4 X=6.000D-01 Y=-9.772985698046D+02 DE=-3.47D-04 ILin= 5 X=8.485D-01 Y=-9.772986375983D+02 DE=-4.15D-04 ILin= 6 X=1.200D+00 Y=-9.772986576286D+02 DE=-4.35D-04 ILin= 7 X=1.697D+00 Y=-9.772985342402D+02 DE=-3.11D-04 An expanding polynomial of degree 7 produced 1.1035 Iteration 2 EE= -977.298660978945 Delta-E= -0.000437911262 Grad=1.906D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.08D-05 Max=1.29D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.63D-05 Max=8.44D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.25D-05 Max=6.78D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-05 Max=3.29D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.19D-06 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-06 Max=7.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-06 Max=4.37D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.92D-07 Max=2.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.83D-07 Max=1.94D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.60D-07 Max=7.76D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-07 Max=2.32D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.77D-08 Max=1.93D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.30D-08 Max=8.75D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-08 Max=4.13D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.70D-09 Max=2.14D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.03D-09 Max=1.37D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.45D-09 Max=5.22D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 42.78 degrees. ILin= 1 X=0.000D+00 Y=-9.772986609789D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986653652D+02 DE=-4.39D-06 ILin= 3 X=1.414D+00 Y=-9.772986646130D+02 DE=-3.63D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298665365151 Delta-E= -0.000004386205 Grad=1.827D-05 QCNR: CnvC1=1.83D-10 CnvC2=1.83D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-08 Max=5.64D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-08 Max=4.27D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.85D-09 Max=2.95D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.22D-09 Max=1.76D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.90D-09 Max=1.51D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.47D-09 Max=4.98D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.76D-10 Max=2.57D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.64D-10 Max=1.40D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.59D-10 Max=5.78D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-10 Max=2.33D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-11 Max=1.38D-09 Linear equations converged to 1.827D-10 1.827D-09 after 10 iterations. Angle between quadratic step and gradient= 54.85 degrees. ILin= 1 X=0.000D+00 Y=-9.772986653652D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772986653652D+02 DE=-4.50D-11 Iteration 4 EE= -977.298665365196 Delta-E= -0.000000000045 Grad=1.593D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298665365 a.u. after 4 cycles Convg = 0.1593D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 02:13:57 2008, MaxMem= 62914560 cpu: 831.1 (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= 3240 NPrTT= 20363 LenC2= 2656 LenP2D= 11082. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 02:14:09 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:14:10 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 Mon Jun 2 02:15:15 2008, MaxMem= 62914560 cpu: 65.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98639081D+01 4.68038484D-01-7.11407733D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337093 0.002091329 0.001657662 2 6 0.001667518 0.003057544 0.003613089 3 6 -0.001924541 -0.001268441 -0.001569308 4 6 -0.001327764 -0.001028397 -0.000796836 5 6 -0.000679708 -0.002530324 -0.002096695 6 7 0.004362423 0.000454118 -0.000093661 7 1 -0.000837640 -0.000222154 -0.000756911 8 1 0.000069043 -0.001422474 0.000765654 9 1 -0.001431848 -0.001250996 -0.000288468 10 1 -0.000007341 0.001143457 -0.000251107 11 1 0.000138166 0.000948666 -0.000121497 12 47 0.000847812 0.000377759 0.000768743 13 47 0.003675087 -0.000758953 0.001188344 14 47 -0.001998191 0.001253931 0.000553617 15 47 -0.001578627 -0.001299364 -0.002734266 16 47 -0.000637295 0.000454300 0.000161638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004362423 RMS 0.001575933 Leave Link 716 at Mon Jun 2 02:15:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004042384 RMS 0.001138286 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 Eigenvalues --- -0.00751 0.00000 0.00193 0.00243 0.01091 Eigenvalues --- 0.01752 0.01964 0.01981 0.02026 0.02073 Eigenvalues --- 0.02180 0.02559 0.02935 0.04071 0.04672 Eigenvalues --- 0.06479 0.08010 0.08736 0.11503 0.13062 Eigenvalues --- 0.15856 0.15970 0.16003 0.16217 0.17147 Eigenvalues --- 0.19088 0.21173 0.22016 0.24121 0.24949 Eigenvalues --- 0.29434 0.35138 0.35182 0.35201 0.35298 Eigenvalues --- 0.35889 0.40683 0.43676 0.44973 0.47983 Eigenvalues --- 0.58356 1.013311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.79274732D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.12520149 RMS(Int)= 0.03751948 Iteration 2 RMS(Cart)= 0.09535885 RMS(Int)= 0.00807151 Iteration 3 RMS(Cart)= 0.01462732 RMS(Int)= 0.00569311 Iteration 4 RMS(Cart)= 0.00046683 RMS(Int)= 0.00569085 Iteration 5 RMS(Cart)= 0.00002464 RMS(Int)= 0.00569085 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00569085 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00569085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66209 -0.00005 0.00000 -0.00079 -0.00079 2.66129 R2 2.56261 0.00288 0.00000 0.00300 0.00300 2.56561 R3 2.05523 -0.00046 0.00000 -0.00074 -0.00074 2.05448 R4 2.66830 -0.00404 0.00000 0.00060 0.00060 2.66890 R5 2.04956 0.00090 0.00000 -0.00095 -0.00095 2.04861 R6 2.66120 0.00083 0.00000 -0.00280 -0.00280 2.65840 R7 2.05595 -0.00072 0.00000 0.00005 0.00005 2.05599 R8 2.66084 0.00013 0.00000 0.00110 0.00111 2.66195 R9 2.05338 -0.00009 0.00000 0.00094 0.00094 2.05431 R10 2.57223 -0.00310 0.00000 -0.00068 -0.00068 2.57155 R11 2.05521 0.00021 0.00000 0.00080 0.00080 2.05601 R12 11.98790 -0.00030 0.00000 -0.13465 -0.14019 11.84771 R13 12.83376 -0.00002 0.00000 -0.01865 -0.01357 12.82019 R14 5.06065 0.00114 0.00000 0.02099 0.02109 5.08175 R15 5.21188 0.00094 0.00000 0.02022 0.01586 5.22774 R16 5.33452 0.00393 0.00000 0.28834 0.28753 5.62205 R17 5.35118 -0.00246 0.00000 0.04280 0.04787 5.39905 R18 5.05747 0.00078 0.00000 0.04715 0.04715 5.10462 A1 2.14243 0.00162 0.00000 0.00124 0.00121 2.14365 A2 2.11526 -0.00142 0.00000 -0.00313 -0.00312 2.11213 A3 2.02515 -0.00017 0.00000 0.00206 0.00206 2.02722 A4 2.07570 -0.00148 0.00000 -0.00167 -0.00168 2.07402 A5 2.10321 0.00043 0.00000 0.02717 0.02717 2.13038 A6 2.10375 0.00108 0.00000 -0.02536 -0.02535 2.07840 A7 2.07245 0.00040 0.00000 0.00224 0.00217 2.07462 A8 2.10712 -0.00111 0.00000 -0.00783 -0.00788 2.09924 A9 2.10361 0.00071 0.00000 0.00567 0.00562 2.10922 A10 2.06442 0.00149 0.00000 -0.00101 -0.00102 2.06340 A11 2.11726 -0.00050 0.00000 0.00053 0.00053 2.11779 A12 2.10137 -0.00098 0.00000 0.00052 0.00052 2.10189 A13 2.15416 -0.00130 0.00000 0.00129 0.00129 2.15545 A14 2.10920 0.00065 0.00000 -0.00117 -0.00117 2.10803 A15 2.01963 0.00066 0.00000 -0.00016 -0.00016 2.01947 A16 2.05712 -0.00072 0.00000 -0.00190 -0.00192 2.05520 A17 2.96106 0.00024 0.00000 -0.01008 -0.00993 2.95113 A18 1.68656 -0.00016 0.00000 -0.01486 -0.00721 1.67935 A19 2.52530 -0.00052 0.00000 0.13412 0.10164 2.62694 A20 2.82715 0.00085 0.00000 -0.05137 -0.04260 2.78455 A21 2.38907 0.00046 0.00000 0.06581 0.04664 2.43571 A22 2.41405 0.00039 0.00000 -0.02726 -0.03854 2.37551 A23 2.84221 -0.00004 0.00000 0.02893 0.01323 2.85544 A24 3.37391 0.00028 0.00000 -0.01210 -0.01246 3.36145 A25 3.13448 0.00054 0.00000 0.04700 0.04720 3.18167 D1 0.00841 -0.00004 0.00000 -0.01278 -0.01277 -0.00436 D2 3.11538 0.00083 0.00000 -0.00841 -0.00830 3.10709 D3 -3.10385 -0.00121 0.00000 -0.02015 -0.02017 -3.12402 D4 0.00313 -0.00034 0.00000 -0.01578 -0.01570 -0.01257 D5 -0.00007 -0.00008 0.00000 -0.00067 -0.00065 -0.00072 D6 3.11359 0.00101 0.00000 0.00626 0.00633 3.11993 D7 -0.01452 0.00030 0.00000 0.01803 0.01803 0.00351 D8 3.13184 0.00013 0.00000 -0.00179 -0.00173 3.13011 D9 -3.12149 -0.00055 0.00000 0.01259 0.01264 -3.10885 D10 0.02488 -0.00073 0.00000 -0.00723 -0.00713 0.01775 D11 0.38009 -0.00051 0.00000 -0.05623 -0.05631 0.32379 D12 -2.79668 0.00032 0.00000 -0.05130 -0.05135 -2.84803 D13 0.01259 -0.00041 0.00000 -0.01053 -0.01054 0.00205 D14 -3.11138 -0.00083 0.00000 -0.01270 -0.01273 -3.12411 D15 -3.13376 -0.00024 0.00000 0.00921 0.00930 -3.12446 D16 0.02545 -0.00066 0.00000 0.00704 0.00711 0.03256 D17 -0.00444 0.00032 0.00000 -0.00308 -0.00309 -0.00753 D18 -3.12370 -0.00064 0.00000 -0.00090 -0.00092 -3.12462 D19 3.11970 0.00074 0.00000 -0.00093 -0.00092 3.11878 D20 0.00043 -0.00021 0.00000 0.00125 0.00126 0.00169 D21 -0.00195 -0.00006 0.00000 0.00879 0.00878 0.00683 D22 3.11836 0.00085 0.00000 0.00670 0.00670 3.12506 D23 -0.02919 -0.00124 0.00000 0.12043 0.11167 0.08247 D24 -0.85074 0.00075 0.00000 0.35644 0.36495 -0.48578 D25 -2.24953 0.00041 0.00000 -0.46022 -0.45985 -2.70939 D26 -0.03577 0.00017 0.00000 -0.03972 -0.03252 -0.06829 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 1.140146 0.001800 NO RMS Displacement 0.224894 0.001200 NO Predicted change in Energy=-2.605179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:15:20 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609420 -0.079947 0.292020 2 6 0 -1.755085 -0.082580 1.692759 3 6 0 -0.595238 -0.056396 2.498195 4 6 0 0.664818 -0.024281 1.873528 5 6 0 0.710425 -0.017185 0.465641 6 7 0 -0.398904 -0.048277 -0.321899 7 1 0 -0.680656 -0.047033 3.582781 8 1 0 -2.478209 -0.083203 -0.361560 9 1 0 -2.728383 -0.076352 2.170123 10 1 0 1.583820 -0.019624 2.454209 11 1 0 1.662668 -0.008553 -0.060558 12 47 0 -7.617532 0.038795 6.093139 13 47 0 -9.248403 -0.439610 4.009181 14 47 0 -10.170539 -1.515220 1.633113 15 47 0 -12.141854 -0.327782 3.326234 16 47 0 -14.433929 0.219131 4.646845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408295 0.000000 3 C 2.428235 1.412323 0.000000 4 C 2.770636 2.427346 1.406763 0.000000 5 C 2.327179 2.754784 2.416106 1.408643 0.000000 6 N 1.357663 2.428838 2.826932 2.439668 1.360807 7 H 3.419473 2.174360 1.087985 2.175400 3.413584 8 H 1.087185 2.177874 3.424105 3.857163 3.294845 9 H 2.186175 1.084077 2.158318 3.406537 3.838510 10 H 3.856874 3.425209 2.179812 1.087096 2.171918 11 H 3.291804 3.841958 3.412865 2.176383 1.087993 12 Ag 8.352514 7.331191 7.889569 9.295505 10.051205 13 Ag 8.502982 7.851312 8.792451 10.149161 10.578911 14 Ag 8.783581 8.536737 9.724347 10.940094 11.045473 15 Ag 10.963578 10.517288 11.579449 12.892374 13.170442 16 Ag 13.547028 13.021933 14.007212 15.353263 15.712726 6 7 8 9 10 6 N 0.000000 7 H 3.914832 0.000000 8 H 2.079977 4.334781 0.000000 9 H 3.411368 2.487900 2.544022 0.000000 10 H 3.411567 2.530273 4.942942 4.321923 0.000000 11 H 2.078450 4.332040 4.152474 4.925634 2.516027 12 Ag 9.657582 7.377636 8.251707 6.269537 9.894954 13 Ag 9.860276 8.587329 8.066346 6.784155 10.951319 14 Ag 10.072678 9.798707 8.074735 7.598974 11.877540 15 Ag 12.299751 11.467506 10.346288 9.487531 13.756799 16 Ag 14.890999 13.796941 12.965908 11.968344 16.168888 11 12 13 14 15 11 H 0.000000 12 Ag 11.135185 0.000000 13 Ag 11.653329 2.689144 0.000000 14 Ag 12.048376 5.368859 2.766401 0.000000 15 Ag 14.217493 5.315979 2.975060 2.857053 0.000000 16 Ag 16.772356 6.970477 5.265950 5.501550 2.701247 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2941173 0.0473139 0.0415217 Leave Link 202 at Mon Jun 2 02:15:25 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 919.2844336092 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 02:15:26 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= 3240 NPrTT= 20363 LenC2= 2638 LenP2D= 11005. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 184076 NUsed= 188753 NTot= 188769 NSgBfM= 168 168 168 168. Leave Link 302 at Mon Jun 2 02:15:33 2008, MaxMem= 62914560 cpu: 6.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:15:37 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= 7672.23983214427 Leave Link 401 at Mon Jun 2 02:16:00 2008, MaxMem= 62914560 cpu: 22.3 (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= 188753 LGW= 188752. 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= -977.288753566333 Grad=7.560D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772887535663D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772933092604D+02 DE=-4.56D-03 ILin= 3 X=4.243D-01 Y=-9.772947724224D+02 DE=-6.02D-03 ILin= 4 X=6.000D-01 Y=-9.772964172655D+02 DE=-7.66D-03 ILin= 5 X=8.485D-01 Y=-9.772978936646D+02 DE=-9.14D-03 ILin= 6 X=1.200D+00 Y=-9.772982790724D+02 DE=-9.53D-03 ILin= 7 X=1.697D+00 Y=-9.772954097924D+02 DE=-6.66D-03 An expanding polynomial of degree 7 produced 1.0921 Iteration 2 EE= -977.298373182736 Delta-E= -0.009619616404 Grad=9.999D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.24D-04 Max=8.53D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-04 Max=6.09D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-04 Max=4.58D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.26D-05 Max=7.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.70D-05 Max=5.05D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.78D-06 Max=1.54D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.89D-06 Max=1.83D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-06 Max=9.37D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-06 Max=4.52D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-06 Max=3.36D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.71D-07 Max=1.68D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.61D-07 Max=7.68D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.13D-07 Max=2.05D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.40D-08 Max=1.51D-06 LinEq1: Iter= 14 NonCon= 1 RMS=3.70D-08 Max=1.12D-06 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-08 Max=3.26D-07 LinEq1: Iter= 16 NonCon= 1 RMS=7.29D-09 Max=1.56D-07 LinEq1: Iter= 17 NonCon= 0 RMS=3.49D-09 Max=8.83D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 43.80 degrees. ILin= 1 X=0.000D+00 Y=-9.772983731827D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984986357D+02 DE=-1.25D-04 ILin= 3 X=1.414D+00 Y=-9.772984771200D+02 DE=-1.04D-04 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.298498635731 Delta-E= -0.000125452995 Grad=4.328D-05 QCNR: CnvC1=4.33D-10 CnvC2=4.33D-09 LinEq1: Iter= 0 NonCon= 1 RMS=7.54D-07 Max=2.25D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.15D-07 Max=1.43D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-07 Max=9.22D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-07 Max=3.27D-06 LinEq1: Iter= 4 NonCon= 1 RMS=7.78D-08 Max=1.97D-06 LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-08 Max=1.62D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.06D-08 Max=8.01D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-08 Max=3.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=8.71D-09 Max=1.90D-07 LinEq1: Iter= 9 NonCon= 1 RMS=5.21D-09 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=4.59D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-09 Max=2.74D-08 LinEq1: Iter= 12 NonCon= 1 RMS=4.50D-10 Max=1.51D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.04D-10 Max=9.63D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.23D-10 Max=3.25D-09 Linear equations converged to 4.328D-10 4.328D-09 after 14 iterations. Angle between quadratic step and gradient= 53.94 degrees. ILin= 1 X=0.000D+00 Y=-9.772984986357D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772984986377D+02 DE=-1.96D-09 Iteration 4 EE= -977.298498637694 Delta-E= -0.000000001963 Grad=5.025D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298498638 a.u. after 4 cycles Convg = 0.5025D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 02:31:55 2008, MaxMem= 62914560 cpu: 951.2 (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= 3240 NPrTT= 20363 LenC2= 2638 LenP2D= 11005. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 02:32:07 2008, MaxMem= 62914560 cpu: 11.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:32:07 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 Mon Jun 2 02:33:12 2008, MaxMem= 62914560 cpu: 64.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00156577D+01 4.34975729D-01-7.14772680D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001411221 0.001685789 0.001644553 2 6 0.004128539 0.001991020 0.005803324 3 6 -0.002387501 0.000919741 -0.001384791 4 6 -0.000330613 -0.001244923 -0.001051233 5 6 0.000082939 -0.002633962 -0.002085143 6 7 0.002996369 0.000370793 0.001124838 7 1 -0.000080885 -0.000616751 -0.000706360 8 1 0.000086772 -0.000897428 0.000190750 9 1 -0.003121611 -0.001455728 -0.002950284 10 1 -0.000197308 0.000936501 -0.000509471 11 1 -0.000083912 0.000932688 -0.000012573 12 47 0.000216852 0.000405095 -0.000108664 13 47 -0.000585472 -0.000512903 0.000118107 14 47 -0.003082685 0.002243810 0.001951857 15 47 0.002523170 -0.002231467 -0.000937403 16 47 0.001246566 0.000107724 -0.001087508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803324 RMS 0.001789119 Leave Link 716 at Mon Jun 2 02:33:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004115766 RMS 0.001230949 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 26 Trust test=-6.40D-02 RLast= 7.03D-01 DXMaxT set to 3.54D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.60126. Iteration 1 RMS(Cart)= 0.09699508 RMS(Int)= 0.01100100 Iteration 2 RMS(Cart)= 0.03387710 RMS(Int)= 0.00140839 Iteration 3 RMS(Cart)= 0.00083802 RMS(Int)= 0.00129150 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00129150 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66129 -0.00057 0.00048 0.00000 0.00048 2.66177 R2 2.56561 0.00170 -0.00180 0.00000 -0.00180 2.56381 R3 2.05448 -0.00018 0.00045 0.00000 0.00045 2.05493 R4 2.66890 -0.00298 -0.00036 0.00000 -0.00036 2.66854 R5 2.04861 0.00116 0.00057 0.00000 0.00057 2.04918 R6 2.65840 0.00161 0.00168 0.00000 0.00168 2.66008 R7 2.05599 -0.00070 -0.00003 0.00000 -0.00003 2.05597 R8 2.66195 -0.00023 -0.00067 0.00000 -0.00067 2.66128 R9 2.05431 -0.00043 -0.00056 0.00000 -0.00056 2.05375 R10 2.57155 -0.00280 0.00041 0.00000 0.00041 2.57196 R11 2.05601 -0.00006 -0.00048 0.00000 -0.00048 2.05553 R12 11.84771 -0.00041 0.08429 0.00000 0.08557 11.93328 R13 12.82019 0.00008 0.00816 0.00000 0.00699 12.82718 R14 5.08175 0.00007 -0.01268 0.00000 -0.01273 5.06902 R15 5.22774 0.00039 -0.00954 0.00000 -0.00838 5.21936 R16 5.62205 -0.00110 -0.17288 0.00000 -0.17274 5.44931 R17 5.39905 -0.00412 -0.02878 0.00000 -0.03005 5.36900 R18 5.10462 -0.00157 -0.02835 0.00000 -0.02835 5.07627 A1 2.14365 0.00115 -0.00073 0.00000 -0.00072 2.14292 A2 2.11213 -0.00068 0.00188 0.00000 0.00188 2.11401 A3 2.02722 -0.00045 -0.00124 0.00000 -0.00124 2.02598 A4 2.07402 -0.00113 0.00101 0.00000 0.00102 2.07504 A5 2.13038 -0.00295 -0.01634 0.00000 -0.01634 2.11404 A6 2.07840 0.00410 0.01524 0.00000 0.01524 2.09364 A7 2.07462 0.00003 -0.00131 0.00000 -0.00129 2.07333 A8 2.09924 -0.00017 0.00474 0.00000 0.00475 2.10400 A9 2.10922 0.00015 -0.00338 0.00000 -0.00336 2.10586 A10 2.06340 0.00126 0.00061 0.00000 0.00061 2.06401 A11 2.11779 -0.00027 -0.00032 0.00000 -0.00032 2.11747 A12 2.10189 -0.00098 -0.00031 0.00000 -0.00031 2.10158 A13 2.15545 -0.00150 -0.00077 0.00000 -0.00077 2.15468 A14 2.10803 0.00080 0.00070 0.00000 0.00070 2.10873 A15 2.01947 0.00071 0.00010 0.00000 0.00009 2.01956 A16 2.05520 0.00019 0.00115 0.00000 0.00116 2.05636 A17 2.95113 0.00003 0.00597 0.00000 0.00579 2.95693 A18 1.67935 -0.00075 0.00433 0.00000 0.00238 1.68173 A19 2.62694 -0.00053 -0.06111 0.00000 -0.05421 2.57272 A20 2.78455 0.00164 0.02561 0.00000 0.02382 2.80837 A21 2.43571 0.00046 -0.02804 0.00000 -0.02371 2.41199 A22 2.37551 0.00178 0.02317 0.00000 0.02643 2.40194 A23 2.85544 0.00072 -0.00796 0.00000 -0.00433 2.85111 A24 3.36145 -0.00008 0.00749 0.00000 0.00741 3.36886 A25 3.18167 0.00116 -0.02838 0.00000 -0.02812 3.15355 D1 -0.00436 0.00021 0.00768 0.00000 0.00766 0.00330 D2 3.10709 0.00104 0.00499 0.00000 0.00498 3.11207 D3 -3.12402 -0.00076 0.01213 0.00000 0.01212 -3.11190 D4 -0.01257 0.00007 0.00944 0.00000 0.00944 -0.00313 D5 -0.00072 0.00002 0.00039 0.00000 0.00040 -0.00033 D6 3.11993 0.00094 -0.00381 0.00000 -0.00382 3.11611 D7 0.00351 -0.00018 -0.01084 0.00000 -0.01083 -0.00732 D8 3.13011 0.00022 0.00104 0.00000 0.00104 3.13115 D9 -3.10885 -0.00086 -0.00760 0.00000 -0.00763 -3.11648 D10 0.01775 -0.00045 0.00428 0.00000 0.00424 0.02199 D11 0.32379 -0.00069 0.03385 0.00000 0.03376 0.35754 D12 -2.84803 0.00005 0.03087 0.00000 0.03081 -2.81722 D13 0.00205 -0.00006 0.00634 0.00000 0.00633 0.00838 D14 -3.12411 -0.00043 0.00766 0.00000 0.00766 -3.11645 D15 -3.12446 -0.00047 -0.00559 0.00000 -0.00562 -3.13008 D16 0.03256 -0.00084 -0.00427 0.00000 -0.00429 0.02827 D17 -0.00753 0.00031 0.00186 0.00000 0.00186 -0.00567 D18 -3.12462 -0.00069 0.00055 0.00000 0.00055 -3.12406 D19 3.11878 0.00069 0.00055 0.00000 0.00054 3.11932 D20 0.00169 -0.00031 -0.00076 0.00000 -0.00076 0.00093 D21 0.00683 -0.00029 -0.00528 0.00000 -0.00527 0.00155 D22 3.12506 0.00066 -0.00403 0.00000 -0.00403 3.12103 D23 0.08247 -0.00241 -0.06714 0.00000 -0.06531 0.01717 D24 -0.48578 0.00115 -0.21943 0.00000 -0.22155 -0.70733 D25 -2.70939 0.00112 0.27649 0.00000 0.27726 -2.43213 D26 -0.06829 0.00023 0.01955 0.00000 0.01770 -0.05059 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.669680 0.001800 NO RMS Displacement 0.130066 0.001200 NO Predicted change in Energy=-1.145949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:33:16 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 -1.642368 -0.093941 0.309067 2 6 0 -1.770125 -0.090274 1.711805 3 6 0 -0.602256 -0.026539 2.503093 4 6 0 0.649673 0.022103 1.861382 5 6 0 0.677948 0.015203 0.453392 6 7 0 -0.441022 -0.042447 -0.319244 7 1 0 -0.670021 -0.012357 3.588858 8 1 0 -2.518250 -0.114433 -0.335057 9 1 0 -2.745275 -0.104885 2.185881 10 1 0 1.575408 0.048490 2.430106 11 1 0 1.622791 0.035215 -0.085168 12 47 0 -7.656435 -0.145289 6.155239 13 47 0 -9.248477 -0.643963 4.054752 14 47 0 -10.168818 -1.677707 1.664605 15 47 0 -12.019900 -0.310804 3.331104 16 47 0 -14.279297 0.573510 4.483940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408548 0.000000 3 C 2.429018 1.412132 0.000000 4 C 2.770668 2.427019 1.407653 0.000000 5 C 2.327360 2.754594 2.417011 1.408291 0.000000 6 N 1.356709 2.427748 2.826984 2.439039 1.361023 7 H 3.421863 2.177069 1.087970 2.174156 3.413053 8 H 1.087422 2.179431 3.425472 3.857295 3.294562 9 H 2.176914 1.084380 2.167785 3.412784 3.838540 10 H 3.856576 3.424588 2.180178 1.086797 2.171162 11 H 3.291408 3.841450 3.413758 2.176278 1.087739 12 Ag 8.387453 7.375349 7.944413 9.351826 10.099443 13 Ag 8.496209 7.856318 8.806020 10.160113 10.580085 14 Ag 8.777593 8.547527 9.744153 10.952982 11.044695 15 Ag 10.810777 10.379241 11.451157 12.758879 13.023933 16 Ag 13.325428 12.829838 13.832760 15.167597 15.500845 6 7 8 9 10 6 N 0.000000 7 H 3.914922 0.000000 8 H 2.078535 4.338604 0.000000 9 H 3.404281 2.506708 2.531158 0.000000 10 H 3.410746 2.527521 4.942743 4.330297 0.000000 11 H 2.078496 4.331018 4.151272 4.925169 2.515755 12 Ag 9.694931 7.444055 8.278033 6.314818 9.956962 13 Ag 9.852153 8.614284 8.052750 6.787851 10.967017 14 Ag 10.061796 9.833782 8.060624 7.606214 11.895066 15 Ag 12.143618 11.356727 10.186297 9.347332 13.629867 16 Ag 14.661099 13.651256 12.728638 11.780279 15.995798 11 12 13 14 15 11 H 0.000000 12 Ag 11.183885 0.000000 13 Ag 11.652669 2.682410 0.000000 14 Ag 12.043166 5.369001 2.761966 0.000000 15 Ag 14.068179 5.200285 2.883651 2.841152 0.000000 16 Ag 16.554241 6.868203 5.193803 5.469247 2.686246 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2763451 0.0482149 0.0425926 Leave Link 202 at Mon Jun 2 02:33:18 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 924.8614295346 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 02:33:20 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 2643 LenP2D= 11037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 184076 NUsed= 188753 NTot= 188769 NSgBfM= 168 168 168 168. Leave Link 302 at Mon Jun 2 02:33:27 2008, MaxMem= 62914560 cpu: 6.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:33:28 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= 7664.45322338810 Leave Link 401 at Mon Jun 2 02:33:51 2008, MaxMem= 62914560 cpu: 22.3 (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= 188753 LGW= 188752. 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= -977.295662249728 Grad=4.353D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772956622497D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772971627199D+02 DE=-1.50D-03 ILin= 3 X=4.243D-01 Y=-9.772976428369D+02 DE=-1.98D-03 ILin= 4 X=6.000D-01 Y=-9.772981801165D+02 DE=-2.52D-03 ILin= 5 X=8.485D-01 Y=-9.772986559514D+02 DE=-2.99D-03 ILin= 6 X=1.200D+00 Y=-9.772987592390D+02 DE=-3.10D-03 ILin= 7 X=1.697D+00 Y=-9.772977612252D+02 DE=-2.10D-03 An expanding polynomial of degree 7 produced 1.0786 Iteration 2 EE= -977.298799147518 Delta-E= -0.003136897790 Grad=9.048D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.35D-04 Max=2.63D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.81D-05 Max=3.22D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-05 Max=2.39D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-05 Max=8.99D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.46D-05 Max=5.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.33D-06 Max=1.46D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.59D-06 Max=9.90D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=4.98D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.33D-06 Max=4.99D-05 LinEq1: Iter= 9 NonCon= 1 RMS=8.61D-07 Max=2.60D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.71D-07 Max=9.37D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.16D-07 Max=3.96D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.05D-07 Max=3.64D-06 LinEq1: Iter= 13 NonCon= 1 RMS=6.57D-08 Max=1.73D-06 LinEq1: Iter= 14 NonCon= 1 RMS=3.24D-08 Max=8.45D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.64D-08 Max=4.07D-07 LinEq1: Iter= 16 NonCon= 1 RMS=7.65D-09 Max=2.11D-07 LinEq1: Iter= 17 NonCon= 0 RMS=3.76D-09 Max=9.31D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 48.67 degrees. ILin= 1 X=0.000D+00 Y=-9.772987991475D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772988636457D+02 DE=-6.45D-05 ILin= 3 X=1.414D+00 Y=-9.772988527480D+02 DE=-5.36D-05 An expanding polynomial of degree 3 produced 1.0022 Iteration 3 EE= -977.298863645955 Delta-E= -0.000064498437 Grad=2.032D-05 QCNR: CnvC1=2.03D-10 CnvC2=2.03D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.24D-07 Max=8.40D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.98D-07 Max=5.35D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-07 Max=4.05D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.68D-08 Max=1.49D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.79D-08 Max=5.67D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-08 Max=6.35D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-08 Max=3.44D-07 LinEq1: Iter= 7 NonCon= 1 RMS=6.37D-09 Max=1.18D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.39D-09 Max=6.64D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-09 Max=4.25D-08 LinEq1: Iter= 10 NonCon= 1 RMS=8.01D-10 Max=1.75D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.13D-10 Max=7.70D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.77D-10 Max=3.33D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.16D-10 Max=2.70D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.87D-11 Max=1.50D-09 Linear equations converged to 2.032D-10 2.032D-09 after 14 iterations. Angle between quadratic step and gradient= 58.98 degrees. ILin= 1 X=0.000D+00 Y=-9.772988636460D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772988636464D+02 DE=-3.97D-10 Iteration 4 EE= -977.298863646353 Delta-E= -0.000000000397 Grad=2.807D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.298863646 a.u. after 4 cycles Convg = 0.2807D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 02:49:36 2008, MaxMem= 62914560 cpu: 940.8 (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= 3240 NPrTT= 20363 LenC2= 2643 LenP2D= 11037. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 02:49:47 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:49:48 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 Mon Jun 2 02:50:53 2008, MaxMem= 62914560 cpu: 64.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99407596D+01 4.50914095D-01-7.13295192D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766334 0.001919909 0.001667437 2 6 0.002672898 0.002658721 0.004480337 3 6 -0.002133005 -0.000394517 -0.001500565 4 6 -0.000934019 -0.001107487 -0.000897920 5 6 -0.000379781 -0.002563768 -0.002097336 6 7 0.003821730 0.000408636 0.000396472 7 1 -0.000534289 -0.000370690 -0.000740441 8 1 0.000069003 -0.001215263 0.000534890 9 1 -0.002097971 -0.001356641 -0.001351804 10 1 -0.000082014 0.001058409 -0.000351709 11 1 0.000051020 0.000941120 -0.000076552 12 47 0.000598895 0.000391794 0.000414966 13 47 0.001455145 -0.000445104 0.000544746 14 47 -0.002417354 0.001722937 0.001172548 15 47 0.000552688 -0.001859896 -0.001885288 16 47 0.000123388 0.000211840 -0.000309780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480337 RMS 0.001521786 Leave Link 716 at Mon Jun 2 02:50:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003627859 RMS 0.001062716 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 26 28 Eigenvalues --- 0.00001 0.00213 0.00258 0.00333 0.01200 Eigenvalues --- 0.01767 0.01972 0.01987 0.02045 0.02084 Eigenvalues --- 0.02184 0.02757 0.03603 0.04213 0.04903 Eigenvalues --- 0.07069 0.08138 0.08841 0.11662 0.13521 Eigenvalues --- 0.15965 0.16002 0.16226 0.16567 0.17182 Eigenvalues --- 0.19205 0.21101 0.22023 0.24090 0.25004 Eigenvalues --- 0.29467 0.35143 0.35186 0.35205 0.35300 Eigenvalues --- 0.35876 0.40692 0.43706 0.45113 0.47969 Eigenvalues --- 0.58381 1.015221000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93622190D-04. Quartic linear search produced a step of -0.02258. Iteration 1 RMS(Cart)= 0.05904045 RMS(Int)= 0.00681722 Iteration 2 RMS(Cart)= 0.00712974 RMS(Int)= 0.00027240 Iteration 3 RMS(Cart)= 0.00001747 RMS(Int)= 0.00027208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66177 -0.00027 0.00001 -0.00071 -0.00070 2.66107 R2 2.56381 0.00241 -0.00003 0.00010 0.00008 2.56389 R3 2.05493 -0.00035 0.00001 -0.00034 -0.00034 2.05459 R4 2.66854 -0.00363 -0.00001 -0.00120 -0.00121 2.66734 R5 2.04918 0.00100 0.00001 0.00083 0.00083 2.05001 R6 2.66008 0.00114 0.00003 -0.00104 -0.00102 2.65906 R7 2.05597 -0.00071 0.00000 -0.00053 -0.00053 2.05543 R8 2.66128 -0.00001 -0.00001 0.00087 0.00086 2.66215 R9 2.05375 -0.00023 -0.00001 -0.00009 -0.00010 2.05365 R10 2.57196 -0.00298 0.00001 -0.00237 -0.00237 2.56959 R11 2.05553 0.00010 -0.00001 -0.00039 -0.00040 2.05513 R12 11.93328 -0.00035 0.00123 -0.25391 -0.25271 11.68057 R13 12.82718 0.00002 0.00015 -0.21766 -0.21748 12.60970 R14 5.06902 0.00072 -0.00019 0.00629 0.00610 5.07512 R15 5.21936 0.00066 -0.00017 0.00786 0.00742 5.22678 R16 5.44931 0.00140 -0.00259 0.00563 0.00296 5.45228 R17 5.36900 -0.00319 -0.00040 -0.01546 -0.01552 5.35348 R18 5.07627 -0.00017 -0.00042 0.00185 0.00143 5.07770 A1 2.14292 0.00143 -0.00001 0.00172 0.00171 2.14463 A2 2.11401 -0.00113 0.00003 -0.00002 0.00000 2.11401 A3 2.02598 -0.00028 -0.00002 -0.00159 -0.00161 2.02436 A4 2.07504 -0.00133 0.00002 -0.00093 -0.00092 2.07412 A5 2.11404 -0.00093 -0.00024 -0.00224 -0.00251 2.11153 A6 2.09364 0.00229 0.00023 0.00344 0.00366 2.09730 A7 2.07333 0.00025 -0.00002 -0.00037 -0.00039 2.07294 A8 2.10400 -0.00074 0.00007 -0.00069 -0.00063 2.10336 A9 2.10586 0.00049 -0.00005 0.00108 0.00102 2.10688 A10 2.06401 0.00140 0.00001 0.00099 0.00100 2.06501 A11 2.11747 -0.00041 0.00000 -0.00036 -0.00037 2.11710 A12 2.10158 -0.00098 0.00000 -0.00054 -0.00056 2.10102 A13 2.15468 -0.00138 -0.00001 -0.00045 -0.00046 2.15421 A14 2.10873 0.00071 0.00001 0.00122 0.00122 2.10995 A15 2.01956 0.00068 0.00000 -0.00063 -0.00064 2.01892 A16 2.05636 -0.00036 0.00002 -0.00098 -0.00096 2.05541 A17 2.95693 0.00009 0.00009 0.00027 0.00021 2.95714 A18 1.68173 -0.00061 0.00011 -0.01188 -0.01049 1.67124 A19 2.57272 -0.00054 -0.00107 0.02418 0.02196 2.59468 A20 2.80837 0.00111 0.00042 -0.00289 -0.00265 2.80572 A21 2.41199 0.00043 -0.00052 0.01127 0.01049 2.42248 A22 2.40194 0.00084 0.00027 0.00128 0.00088 2.40281 A23 2.85111 0.00007 -0.00020 0.00846 0.00754 2.85865 A24 3.36886 0.00007 0.00011 0.00739 0.00749 3.37635 A25 3.15355 0.00088 -0.00043 0.00797 0.00770 3.16125 D1 0.00330 0.00005 0.00012 -0.00055 -0.00044 0.00286 D2 3.11207 0.00092 0.00007 0.00894 0.00901 3.12108 D3 -3.11190 -0.00103 0.00018 -0.00584 -0.00566 -3.11756 D4 -0.00313 -0.00017 0.00014 0.00365 0.00379 0.00065 D5 -0.00033 -0.00004 0.00001 0.00251 0.00251 0.00219 D6 3.11611 0.00098 -0.00006 0.00757 0.00751 3.12362 D7 -0.00732 0.00011 -0.00016 -0.00179 -0.00194 -0.00926 D8 3.13115 0.00017 0.00002 0.00534 0.00537 3.13652 D9 -3.11648 -0.00068 -0.00011 -0.01106 -0.01120 -3.12768 D10 0.02199 -0.00062 0.00007 -0.00393 -0.00389 0.01810 D11 0.35754 -0.00060 0.00051 -0.01009 -0.00965 0.34790 D12 -2.81722 0.00020 0.00046 -0.00058 -0.00016 -2.81738 D13 0.00838 -0.00027 0.00009 0.00209 0.00218 0.01056 D14 -3.11645 -0.00067 0.00011 -0.00339 -0.00328 -3.11974 D15 -3.13008 -0.00033 -0.00008 -0.00504 -0.00514 -3.13522 D16 0.02827 -0.00073 -0.00006 -0.01053 -0.01060 0.01767 D17 -0.00567 0.00031 0.00003 -0.00010 -0.00008 -0.00575 D18 -3.12406 -0.00066 0.00001 -0.00756 -0.00755 -3.13162 D19 3.11932 0.00072 0.00001 0.00533 0.00534 3.12466 D20 0.00093 -0.00025 -0.00001 -0.00212 -0.00214 -0.00121 D21 0.00155 -0.00015 -0.00008 -0.00219 -0.00226 -0.00071 D22 3.12103 0.00078 -0.00006 0.00494 0.00488 3.12591 D23 0.01717 -0.00181 -0.00105 -0.01665 -0.01841 -0.00125 D24 -0.70733 0.00095 -0.00324 0.06035 0.05764 -0.64970 D25 -2.43213 0.00083 0.00412 -0.05582 -0.05168 -2.48381 D26 -0.05059 0.00024 0.00033 0.02192 0.02239 -0.02820 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.200356 0.001800 NO RMS Displacement 0.063629 0.001200 NO Predicted change in Energy=-1.652052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:50:57 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 -1.674825 -0.093106 0.323613 2 6 0 -1.801400 -0.080314 1.726033 3 6 0 -0.632136 -0.023819 2.514665 4 6 0 0.618479 0.006268 1.870436 5 6 0 0.645159 -0.008419 0.462017 6 7 0 -0.474580 -0.056687 -0.307937 7 1 0 -0.698398 -0.007896 3.600216 8 1 0 -2.551161 -0.113730 -0.319587 9 1 0 -2.777756 -0.091357 2.198731 10 1 0 1.545266 0.029553 2.437476 11 1 0 1.588638 0.004363 -0.078721 12 47 0 -7.562371 -0.086456 6.111955 13 47 0 -9.175729 -0.594515 4.025908 14 47 0 -10.080460 -1.571683 1.601704 15 47 0 -11.964518 -0.348910 3.328176 16 47 0 -14.240631 0.468592 4.499066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408179 0.000000 3 C 2.427491 1.411493 0.000000 4 C 2.767992 2.425730 1.407115 0.000000 5 C 2.325651 2.754734 2.417661 1.408748 0.000000 6 N 1.356750 2.428589 2.827187 2.438042 1.359770 7 H 3.420058 2.175872 1.087688 2.174053 3.413713 8 H 1.087243 2.178949 3.423993 3.854506 3.292182 9 H 2.175437 1.084821 2.169807 3.413462 3.839193 10 H 3.853887 3.423215 2.179423 1.086743 2.171191 11 H 3.289615 3.841441 3.414423 2.177252 1.087527 12 Ag 8.256401 7.240521 7.808494 9.215497 9.964509 13 Ag 8.379854 7.741741 8.694972 10.046567 10.463970 14 Ag 8.629855 8.413231 9.617703 10.818014 10.898696 15 Ag 10.722435 10.292131 11.366194 12.672133 12.935794 16 Ag 13.253279 12.756390 13.761231 15.096907 15.430880 6 7 8 9 10 6 N 0.000000 7 H 3.914861 0.000000 8 H 2.077397 4.336910 0.000000 9 H 3.404292 2.508955 2.528591 0.000000 10 H 3.409473 2.527330 4.939903 4.331298 0.000000 11 H 2.076809 4.331889 4.148482 4.925581 2.516696 12 Ag 9.563090 7.309523 8.153386 6.181091 9.821625 13 Ag 9.735577 8.508259 7.937214 6.672765 10.855980 14 Ag 9.910341 9.719185 7.906157 7.475111 11.765202 15 Ag 12.055098 11.274562 10.098156 9.259512 13.544403 16 Ag 14.590660 13.580392 12.657102 11.704811 15.926000 11 12 13 14 15 11 H 0.000000 12 Ag 11.048696 0.000000 13 Ag 11.535954 2.685636 0.000000 14 Ag 11.894351 5.374852 2.765892 0.000000 15 Ag 13.979263 5.215093 2.885220 2.832941 0.000000 16 Ag 16.484460 6.892651 5.196856 5.464838 2.687003 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2834181 0.0489038 0.0429446 Leave Link 202 at Mon Jun 2 02:50:59 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 927.0712194730 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 02:51:00 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= 3240 NPrTT= 20363 LenC2= 2658 LenP2D= 11076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 184076 NUsed= 188753 NTot= 188769 NSgBfM= 170 170 170 170. Leave Link 302 at Mon Jun 2 02:51:07 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:51:08 2008, MaxMem= 62914560 cpu: 0.2 (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= 7663.06865702788 Leave Link 401 at Mon Jun 2 02:51:31 2008, MaxMem= 62914560 cpu: 22.3 (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= 188753 LGW= 188752. 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= -977.298595167011 Grad=1.744D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772985951670D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772988461551D+02 DE=-2.51D-04 ILin= 3 X=4.243D-01 Y=-9.772989270586D+02 DE=-3.32D-04 ILin= 4 X=6.000D-01 Y=-9.772990184074D+02 DE=-4.23D-04 ILin= 5 X=8.485D-01 Y=-9.772991014495D+02 DE=-5.06D-04 ILin= 6 X=1.200D+00 Y=-9.772991265634D+02 DE=-5.31D-04 ILin= 7 X=1.697D+00 Y=-9.772989773253D+02 DE=-3.82D-04 An expanding polynomial of degree 7 produced 1.1059 Iteration 2 EE= -977.299130445375 Delta-E= -0.000535278364 Grad=2.158D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.22D-05 Max=1.25D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.33D-05 Max=1.54D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-05 Max=8.86D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.30D-06 Max=3.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.99D-06 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.02D-06 Max=8.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.82D-06 Max=3.94D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.01D-06 Max=2.06D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-07 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.46D-07 Max=7.06D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-07 Max=2.88D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.33D-08 Max=2.30D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.93D-08 Max=8.44D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.58D-08 Max=5.07D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.90D-09 Max=2.49D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.93D-09 Max=8.46D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 45.01 degrees. ILin= 1 X=0.000D+00 Y=-9.772991304454D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772991356131D+02 DE=-5.17D-06 ILin= 3 X=1.414D+00 Y=-9.772991347275D+02 DE=-4.28D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.299135613084 Delta-E= -0.000005167709 Grad=1.893D-05 QCNR: CnvC1=1.89D-10 CnvC2=1.89D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-08 Max=5.15D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-08 Max=4.96D-07 LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-09 Max=2.36D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.59D-09 Max=1.80D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.94D-09 Max=1.79D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.18D-09 Max=7.17D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-09 Max=2.75D-08 LinEq1: Iter= 7 NonCon= 1 RMS=5.67D-10 Max=1.03D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.08D-10 Max=6.73D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-10 Max=3.42D-09 LinEq1: Iter= 10 NonCon= 0 RMS=8.18D-11 Max=1.77D-09 Linear equations converged to 1.893D-10 1.893D-09 after 10 iterations. Angle between quadratic step and gradient= 55.67 degrees. ILin= 1 X=0.000D+00 Y=-9.772991356131D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772991356131D+02 DE=-4.23D-11 Iteration 4 EE= -977.299135613126 Delta-E= -0.000000000042 Grad=1.606D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.299135613 a.u. after 4 cycles Convg = 0.1606D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 03:05:09 2008, MaxMem= 62914560 cpu: 814.4 (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= 3240 NPrTT= 20363 LenC2= 2658 LenP2D= 11076. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 03:05:20 2008, MaxMem= 62914560 cpu: 10.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:05:21 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 Mon Jun 2 03:06:27 2008, MaxMem= 62914560 cpu: 65.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98133709D+01 4.46678122D-01-7.09928268D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122097 0.001577756 0.001046691 2 6 0.002008814 0.002053437 0.003997759 3 6 -0.002197788 -0.000949777 -0.001145872 4 6 -0.000332088 -0.000561466 -0.001153762 5 6 0.000145769 -0.001765903 -0.001370596 6 7 0.003114138 0.000168913 0.000176024 7 1 -0.000433262 -0.000108478 -0.000545031 8 1 -0.000140381 -0.000965424 0.000566113 9 1 -0.001671747 -0.000917575 -0.001209030 10 1 -0.000016841 0.000811718 -0.000333215 11 1 0.000315276 0.000636213 0.000040416 12 47 0.000406916 0.000292855 0.000215124 13 47 0.001555037 -0.000365717 0.000488529 14 47 -0.002155857 0.001422731 0.001275125 15 47 0.000388074 -0.001468331 -0.001794424 16 47 0.000136037 0.000139050 -0.000253851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997759 RMS 0.001273231 Leave Link 716 at Mon Jun 2 03:06:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002907823 RMS 0.000882656 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 26 28 29 Trust test= 1.65D+00 RLast= 3.46D-01 DXMaxT set to 5.00D-01 Maximum step size ( 0.500) exceeded in linear search. -- Step size scaled by 0.722 Quartic linear search produced a step of 1.44343. Iteration 1 RMS(Cart)= 0.07059865 RMS(Int)= 0.02440538 Iteration 2 RMS(Cart)= 0.02860909 RMS(Int)= 0.00099681 Iteration 3 RMS(Cart)= 0.00005080 RMS(Int)= 0.00099619 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00099619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66107 -0.00003 -0.00101 0.00000 -0.00100 2.66007 R2 2.56389 0.00257 0.00011 0.00000 0.00011 2.56399 R3 2.05459 -0.00020 -0.00049 0.00000 -0.00049 2.05410 R4 2.66734 -0.00291 -0.00174 0.00000 -0.00174 2.66560 R5 2.05001 0.00065 0.00120 0.00000 0.00120 2.05121 R6 2.65906 0.00149 -0.00147 0.00000 -0.00146 2.65760 R7 2.05543 -0.00052 -0.00077 0.00000 -0.00077 2.05466 R8 2.66215 -0.00031 0.00125 0.00000 0.00124 2.66339 R9 2.05365 -0.00017 -0.00015 0.00000 -0.00015 2.05350 R10 2.56959 -0.00178 -0.00342 0.00000 -0.00342 2.56617 R11 2.05513 0.00026 -0.00058 0.00000 -0.00058 2.05455 R12 11.68057 -0.00029 -0.36477 0.00000 -0.36482 11.31575 R13 12.60970 -0.00005 -0.31392 0.00000 -0.31385 12.29584 R14 5.07512 0.00043 0.00880 0.00000 0.00877 5.08389 R15 5.22678 0.00041 0.01071 0.00000 0.00966 5.23644 R16 5.45228 0.00139 0.00428 0.00000 0.00412 5.45639 R17 5.35348 -0.00283 -0.02240 0.00000 -0.02120 5.33228 R18 5.07770 -0.00018 0.00206 0.00000 0.00206 5.07976 A1 2.14463 0.00092 0.00247 0.00000 0.00247 2.14710 A2 2.11401 -0.00102 0.00000 0.00000 -0.00002 2.11400 A3 2.02436 0.00011 -0.00233 0.00000 -0.00235 2.02201 A4 2.07412 -0.00109 -0.00132 0.00000 -0.00134 2.07278 A5 2.11153 -0.00072 -0.00362 0.00000 -0.00369 2.10783 A6 2.09730 0.00182 0.00528 0.00000 0.00523 2.10253 A7 2.07294 0.00039 -0.00056 0.00000 -0.00056 2.07238 A8 2.10336 -0.00067 -0.00092 0.00000 -0.00096 2.10240 A9 2.10688 0.00029 0.00147 0.00000 0.00143 2.10830 A10 2.06501 0.00118 0.00144 0.00000 0.00144 2.06645 A11 2.11710 -0.00030 -0.00054 0.00000 -0.00056 2.11653 A12 2.10102 -0.00088 -0.00080 0.00000 -0.00083 2.10019 A13 2.15421 -0.00131 -0.00067 0.00000 -0.00069 2.15353 A14 2.10995 0.00045 0.00176 0.00000 0.00173 2.11168 A15 2.01892 0.00087 -0.00092 0.00000 -0.00096 2.01797 A16 2.05541 -0.00008 -0.00138 0.00000 -0.00137 2.05404 A17 2.95714 0.00016 0.00030 0.00000 -0.00017 2.95697 A18 1.67124 -0.00033 -0.01515 0.00000 -0.01045 1.66079 A19 2.59468 -0.00041 0.03170 0.00000 0.02739 2.62207 A20 2.80572 0.00087 -0.00383 0.00000 -0.00468 2.80104 A21 2.42248 0.00034 0.01514 0.00000 0.01416 2.43664 A22 2.40281 0.00053 0.00126 0.00000 -0.00169 2.40112 A23 2.85865 -0.00004 0.01089 0.00000 0.00790 2.86656 A24 3.37635 0.00013 0.01081 0.00000 0.01089 3.38724 A25 3.16125 0.00076 0.01112 0.00000 0.01150 3.17276 D1 0.00286 0.00002 -0.00063 0.00000 -0.00065 0.00220 D2 3.12108 0.00066 0.01301 0.00000 0.01297 3.13405 D3 -3.11756 -0.00084 -0.00818 0.00000 -0.00818 -3.12575 D4 0.00065 -0.00019 0.00546 0.00000 0.00544 0.00610 D5 0.00219 -0.00010 0.00363 0.00000 0.00363 0.00581 D6 3.12362 0.00070 0.01084 0.00000 0.01081 3.13443 D7 -0.00926 0.00022 -0.00280 0.00000 -0.00278 -0.01204 D8 3.13652 0.00006 0.00774 0.00000 0.00777 -3.13890 D9 -3.12768 -0.00038 -0.01616 0.00000 -0.01624 3.13927 D10 0.01810 -0.00054 -0.00561 0.00000 -0.00569 0.01241 D11 0.34790 -0.00051 -0.01392 0.00000 -0.01410 0.33380 D12 -2.81738 0.00010 -0.00023 0.00000 -0.00033 -2.81771 D13 0.01056 -0.00034 0.00315 0.00000 0.00313 0.01370 D14 -3.11974 -0.00060 -0.00474 0.00000 -0.00474 -3.12447 D15 -3.13522 -0.00019 -0.00742 0.00000 -0.00745 3.14051 D16 0.01767 -0.00044 -0.01530 0.00000 -0.01532 0.00234 D17 -0.00575 0.00028 -0.00011 0.00000 -0.00011 -0.00586 D18 -3.13162 -0.00039 -0.01090 0.00000 -0.01090 3.14067 D19 3.12466 0.00053 0.00770 0.00000 0.00769 3.13235 D20 -0.00121 -0.00014 -0.00309 0.00000 -0.00310 -0.00431 D21 -0.00071 -0.00005 -0.00327 0.00000 -0.00325 -0.00396 D22 3.12591 0.00059 0.00704 0.00000 0.00703 3.13294 D23 -0.00125 -0.00155 -0.02658 0.00000 -0.02844 -0.02969 D24 -0.64970 0.00074 0.08320 0.00000 0.08460 -0.56510 D25 -2.48381 0.00063 -0.07459 0.00000 -0.07460 -2.55841 D26 -0.02820 0.00019 0.03232 0.00000 0.03262 0.00442 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.284255 0.001800 NO RMS Displacement 0.090545 0.001200 NO Predicted change in Energy=-3.036517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:06:31 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 -1.722341 -0.092624 0.344992 2 6 0 -1.847066 -0.066012 1.746851 3 6 0 -0.675939 -0.018762 2.531675 4 6 0 0.572382 -0.014864 1.884006 5 6 0 0.596640 -0.041511 0.475060 6 7 0 -0.523973 -0.077442 -0.291094 7 1 0 -0.740102 0.000160 3.616895 8 1 0 -2.599374 -0.114407 -0.296782 9 1 0 -2.825129 -0.072388 2.217557 10 1 0 1.500667 0.004879 2.448576 11 1 0 1.538069 -0.038772 -0.068770 12 47 0 -7.427861 -0.006341 6.047317 13 47 0 -9.071108 -0.529947 3.982571 14 47 0 -9.962558 -1.421262 1.514914 15 47 0 -11.878616 -0.404739 3.319776 16 47 0 -14.170115 0.325915 4.520207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407647 0.000000 3 C 2.425282 1.410574 0.000000 4 C 2.764120 2.423872 1.406341 0.000000 5 C 2.323188 2.754950 2.418603 1.409406 0.000000 6 N 1.356806 2.429799 2.827465 2.436589 1.357960 7 H 3.417419 2.174124 1.087280 2.173878 3.414637 8 H 1.086984 2.178243 3.421829 3.850426 3.288701 9 H 2.173258 1.085455 2.172686 3.414330 3.840020 10 H 3.849980 3.421221 2.178320 1.086665 2.171216 11 H 3.287000 3.841400 3.415339 2.178636 1.087220 12 Ag 8.067026 7.045768 7.612381 9.018710 9.769539 13 Ag 8.211432 7.576310 8.534944 9.882621 10.295949 14 Ag 8.428237 8.231143 9.446804 10.634809 10.699611 15 Ag 10.587572 10.159765 11.236995 12.539569 12.800639 16 Ag 13.136006 12.637351 13.644260 14.980217 15.315197 6 7 8 9 10 6 N 0.000000 7 H 3.914730 0.000000 8 H 2.075738 4.334384 0.000000 9 H 3.404214 2.512120 2.524804 0.000000 10 H 3.407599 2.527061 4.935742 4.332649 0.000000 11 H 2.074353 4.333094 4.144411 4.926045 2.518002 12 Ag 9.372522 7.115694 7.973303 5.988035 9.626509 13 Ag 9.566739 8.355860 7.769742 6.506681 10.695869 14 Ag 9.703320 9.565169 7.694583 7.297676 11.589268 15 Ag 11.919456 11.149830 9.963339 9.126389 13.413873 16 Ag 14.475099 13.464298 12.541105 11.583158 15.810380 11 12 13 14 15 11 H 0.000000 12 Ag 10.853362 0.000000 13 Ag 11.367025 2.690279 0.000000 14 Ag 11.691183 5.382319 2.771002 0.000000 15 Ag 13.842818 5.235209 2.887399 2.821723 0.000000 16 Ag 16.368834 6.921014 5.198213 5.457833 2.688095 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2924715 0.0499443 0.0435289 Leave Link 202 at Mon Jun 2 03:06:33 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 930.4535337645 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 03:06:34 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= 3240 NPrTT= 20363 LenC2= 2680 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 184076 NUsed= 188753 NTot= 188769 NSgBfM= 170 170 170 170. Leave Link 302 at Mon Jun 2 03:06:42 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:06:42 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= 7660.87368976349 Leave Link 401 at Mon Jun 2 03:07:06 2008, MaxMem= 62914560 cpu: 22.5 (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= 188753 LGW= 188752. 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= -977.298379294914 Grad=2.444D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772983792949D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772988691084D+02 DE=-4.90D-04 ILin= 3 X=4.243D-01 Y=-9.772990269777D+02 DE=-6.48D-04 ILin= 4 X=6.000D-01 Y=-9.772992051992D+02 DE=-8.26D-04 ILin= 5 X=8.485D-01 Y=-9.772993671237D+02 DE=-9.88D-04 ILin= 6 X=1.200D+00 Y=-9.772994157682D+02 DE=-1.04D-03 ILin= 7 X=1.697D+00 Y=-9.772991235295D+02 DE=-7.44D-04 An expanding polynomial of degree 7 produced 1.1052 Iteration 2 EE= -977.299423465951 Delta-E= -0.001044171036 Grad=3.091D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.86D-05 Max=1.84D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.67D-05 Max=2.06D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-05 Max=1.22D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-05 Max=4.94D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-06 Max=2.44D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.34D-06 Max=1.19D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.58D-06 Max=5.53D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.46D-06 Max=3.02D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.18D-07 Max=1.60D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.50D-07 Max=9.49D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.57D-07 Max=4.08D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-07 Max=3.12D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.05D-08 Max=1.13D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.29D-08 Max=7.51D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.36D-08 Max=3.56D-07 LinEq1: Iter= 15 NonCon= 0 RMS=6.93D-09 Max=1.14D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 45.55 degrees. ILin= 1 X=0.000D+00 Y=-9.772994234660D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772994336520D+02 DE=-1.02D-05 ILin= 3 X=1.414D+00 Y=-9.772994319078D+02 DE=-8.44D-06 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.299433651971 Delta-E= -0.000010186020 Grad=1.798D-05 QCNR: CnvC1=1.80D-10 CnvC2=1.80D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.36D-08 Max=9.84D-07 LinEq1: Iter= 1 NonCon= 1 RMS=3.50D-08 Max=7.51D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.52D-08 Max=4.55D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-08 Max=3.43D-07 LinEq1: Iter= 4 NonCon= 1 RMS=6.40D-09 Max=2.60D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.93D-09 Max=1.23D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-09 Max=6.17D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-09 Max=2.46D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.25D-10 Max=1.15D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.58D-10 Max=5.86D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.48D-10 Max=3.73D-09 LinEq1: Iter= 11 NonCon= 0 RMS=6.60D-11 Max=1.43D-09 Linear equations converged to 1.798D-10 1.798D-09 after 11 iterations. Angle between quadratic step and gradient= 65.31 degrees. ILin= 1 X=0.000D+00 Y=-9.772994336520D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772994336520D+02 DE=-4.52D-11 Iteration 4 EE= -977.299433652016 Delta-E= -0.000000000045 Grad=1.903D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.299433652 a.u. after 4 cycles Convg = 0.1903D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 03:21:12 2008, MaxMem= 62914560 cpu: 843.2 (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= 3240 NPrTT= 20363 LenC2= 2680 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 03:21:24 2008, MaxMem= 62914560 cpu: 10.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:21:24 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 Mon Jun 2 03:22:31 2008, MaxMem= 62914560 cpu: 65.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.96207728D+01 4.44288765D-01-7.04775862D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649379 0.001088263 0.000159368 2 6 0.001029666 0.001184879 0.003303415 3 6 -0.002304946 -0.001740991 -0.000620639 4 6 0.000558200 0.000196267 -0.001531308 5 6 0.000947689 -0.000623512 -0.000329625 6 7 0.002072408 -0.000150282 -0.000154724 7 1 -0.000278424 0.000268723 -0.000261888 8 1 -0.000439624 -0.000600405 0.000605703 9 1 -0.001057931 -0.000287294 -0.000999348 10 1 0.000071636 0.000453887 -0.000300242 11 1 0.000693693 0.000191618 0.000209313 12 47 0.000143025 0.000143284 -0.000062917 13 47 0.001699032 -0.000244013 0.000433403 14 47 -0.001751679 0.000989931 0.001352523 15 47 0.000098207 -0.000884035 -0.001611164 16 47 0.000168426 0.000013682 -0.000191872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303415 RMS 0.001032587 Leave Link 716 at Mon Jun 2 03:22:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002818280 RMS 0.000716143 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 Maximum step size ( 0.500) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00029. Iteration 1 RMS(Cart)= 0.06878099 RMS(Int)= 0.02438612 Iteration 2 RMS(Cart)= 0.02847576 RMS(Int)= 0.00112955 Iteration 3 RMS(Cart)= 0.00004791 RMS(Int)= 0.00112903 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00112903 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66007 0.00032 -0.00100 0.00000 -0.00100 2.65907 R2 2.56399 0.00282 0.00011 0.00000 0.00010 2.56409 R3 2.05410 0.00001 -0.00049 0.00000 -0.00049 2.05361 R4 2.66560 -0.00186 -0.00174 0.00000 -0.00173 2.66387 R5 2.05121 0.00016 0.00120 0.00000 0.00120 2.05241 R6 2.65760 0.00200 -0.00146 0.00000 -0.00146 2.65614 R7 2.05466 -0.00024 -0.00077 0.00000 -0.00077 2.05389 R8 2.66339 -0.00074 0.00124 0.00000 0.00124 2.66463 R9 2.05350 -0.00009 -0.00015 0.00000 -0.00015 2.05335 R10 2.56617 -0.00003 -0.00342 0.00000 -0.00343 2.56274 R11 2.05455 0.00050 -0.00058 0.00000 -0.00058 2.05397 R12 11.31575 -0.00021 -0.36493 0.00000 -0.36487 10.95088 R13 12.29584 -0.00016 -0.31395 0.00000 -0.31399 11.98186 R14 5.08389 0.00002 0.00878 0.00000 0.00874 5.09263 R15 5.23644 0.00009 0.00966 0.00000 0.00842 5.24485 R16 5.45639 0.00136 0.00412 0.00000 0.00405 5.46044 R17 5.33228 -0.00231 -0.02120 0.00000 -0.01991 5.31238 R18 5.07976 -0.00022 0.00206 0.00000 0.00206 5.08183 A1 2.14710 0.00019 0.00247 0.00000 0.00247 2.14958 A2 2.11400 -0.00086 -0.00002 0.00000 -0.00004 2.11395 A3 2.02201 0.00067 -0.00235 0.00000 -0.00237 2.01964 A4 2.07278 -0.00074 -0.00134 0.00000 -0.00136 2.07142 A5 2.10783 -0.00040 -0.00369 0.00000 -0.00377 2.10406 A6 2.10253 0.00113 0.00523 0.00000 0.00516 2.10769 A7 2.07238 0.00059 -0.00056 0.00000 -0.00056 2.07182 A8 2.10240 -0.00058 -0.00096 0.00000 -0.00101 2.10140 A9 2.10830 0.00000 0.00143 0.00000 0.00138 2.10968 A10 2.06645 0.00086 0.00144 0.00000 0.00145 2.06790 A11 2.11653 -0.00013 -0.00056 0.00000 -0.00059 2.11594 A12 2.10019 -0.00073 -0.00083 0.00000 -0.00086 2.09934 A13 2.15353 -0.00122 -0.00069 0.00000 -0.00071 2.15282 A14 2.11168 0.00006 0.00173 0.00000 0.00169 2.11338 A15 2.01797 0.00116 -0.00096 0.00000 -0.00099 2.01697 A16 2.05404 0.00032 -0.00137 0.00000 -0.00136 2.05268 A17 2.95697 0.00031 -0.00017 0.00000 -0.00062 2.95635 A18 1.66079 0.00008 -0.01045 0.00000 -0.00506 1.65573 A19 2.62207 -0.00028 0.02740 0.00000 0.02277 2.64484 A20 2.80104 0.00054 -0.00468 0.00000 -0.00592 2.79512 A21 2.43664 0.00024 0.01416 0.00000 0.01328 2.44992 A22 2.40112 0.00020 -0.00169 0.00000 -0.00552 2.39561 A23 2.86656 -0.00015 0.00791 0.00000 0.00407 2.87063 A24 3.38724 0.00028 0.01089 0.00000 0.01116 3.39839 A25 3.17276 0.00049 0.01151 0.00000 0.01170 3.18446 D1 0.00220 -0.00002 -0.00065 0.00000 -0.00066 0.00155 D2 3.13405 0.00029 0.01298 0.00000 0.01292 -3.13622 D3 -3.12575 -0.00055 -0.00818 0.00000 -0.00817 -3.13392 D4 0.00610 -0.00024 0.00545 0.00000 0.00540 0.01150 D5 0.00581 -0.00021 0.00363 0.00000 0.00362 0.00944 D6 3.13443 0.00028 0.01082 0.00000 0.01078 -3.13798 D7 -0.01204 0.00036 -0.00278 0.00000 -0.00276 -0.01479 D8 -3.13890 -0.00010 0.00777 0.00000 0.00778 -3.13112 D9 3.13927 0.00006 -0.01624 0.00000 -0.01631 3.12296 D10 0.01241 -0.00040 -0.00569 0.00000 -0.00577 0.00664 D11 0.33380 -0.00031 -0.01410 0.00000 -0.01420 0.31960 D12 -2.81771 0.00000 -0.00033 0.00000 -0.00038 -2.81809 D13 0.01370 -0.00044 0.00313 0.00000 0.00312 0.01682 D14 -3.12447 -0.00048 -0.00474 0.00000 -0.00474 -3.12921 D15 3.14051 0.00001 -0.00745 0.00000 -0.00749 3.13302 D16 0.00234 -0.00002 -0.01533 0.00000 -0.01535 -0.01301 D17 -0.00586 0.00023 -0.00011 0.00000 -0.00010 -0.00596 D18 3.14067 -0.00001 -0.01090 0.00000 -0.01090 3.12977 D19 3.13235 0.00027 0.00769 0.00000 0.00768 3.14003 D20 -0.00431 0.00003 -0.00310 0.00000 -0.00312 -0.00743 D21 -0.00396 0.00010 -0.00325 0.00000 -0.00324 -0.00720 D22 3.13294 0.00034 0.00703 0.00000 0.00702 3.13996 D23 -0.02969 -0.00092 -0.02845 0.00000 -0.02958 -0.05927 D24 -0.56510 0.00033 0.08463 0.00000 0.08553 -0.47956 D25 -2.55841 0.00028 -0.07463 0.00000 -0.07483 -2.63324 D26 0.00442 0.00007 0.03263 0.00000 0.03269 0.03712 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.275453 0.001800 NO RMS Displacement 0.089115 0.001200 NO Predicted change in Energy=-1.833711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:22:34 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770346 -0.092815 0.366614 2 6 0 -1.893238 -0.051758 1.767754 3 6 0 -0.720495 -0.012520 2.548953 4 6 0 0.525200 -0.034181 1.898259 5 6 0 0.547076 -0.073506 0.488913 6 7 0 -0.574073 -0.098320 -0.273674 7 1 0 -0.782770 0.009878 3.633809 8 1 0 -2.648049 -0.116736 -0.273729 9 1 0 -2.873034 -0.053972 2.236350 10 1 0 1.454900 -0.017031 2.460428 11 1 0 1.486444 -0.080394 -0.057823 12 47 0 -7.294752 0.067977 5.980016 13 47 0 -8.966928 -0.472266 3.936863 14 47 0 -9.855435 -1.275499 1.433159 15 47 0 -11.786800 -0.460620 3.306281 16 47 0 -14.084125 0.193645 4.541580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407118 0.000000 3 C 2.423063 1.409658 0.000000 4 C 2.760236 2.422020 1.405570 0.000000 5 C 2.320727 2.755184 2.419549 1.410064 0.000000 6 N 1.356860 2.431006 2.827724 2.435119 1.356145 7 H 3.414735 2.172349 1.086873 2.173674 3.415525 8 H 1.086726 2.177525 3.419628 3.846278 3.285166 9 H 2.171024 1.086088 2.175514 3.415068 3.840712 10 H 3.846039 3.419215 2.177201 1.086587 2.171222 11 H 3.284354 3.841328 3.416207 2.179996 1.086913 12 Ag 7.877512 6.850828 7.416167 8.821724 9.574262 13 Ag 8.042479 7.410733 8.375042 9.718453 10.127371 14 Ag 8.240444 8.062635 9.289092 10.464930 10.514210 15 Ag 10.445395 10.020819 11.101236 12.399585 12.657485 16 Ag 13.005444 12.504882 13.512945 14.848280 15.184450 6 7 8 9 10 6 N 0.000000 7 H 3.914548 0.000000 8 H 2.074058 4.331760 0.000000 9 H 3.404029 2.515188 2.520924 0.000000 10 H 3.405679 2.526800 4.931506 4.333889 0.000000 11 H 2.071869 4.334239 4.140286 4.926355 2.519246 12 Ag 9.181711 6.921992 7.793285 5.794954 9.431391 13 Ag 9.397259 8.203947 7.601561 6.340526 10.535730 14 Ag 9.510137 9.423815 7.496840 7.133805 11.426404 15 Ag 11.775933 11.018953 9.820973 8.986954 13.276101 16 Ag 14.345502 13.333562 12.412389 11.448317 15.679187 11 12 13 14 15 11 H 0.000000 12 Ag 10.657716 0.000000 13 Ag 11.197503 2.694904 0.000000 14 Ag 11.501718 5.388500 2.775457 0.000000 15 Ag 13.698203 5.254215 2.889541 2.811189 0.000000 16 Ag 16.237987 6.941216 5.195654 5.449999 2.689188 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3001480 0.0510373 0.0441989 Leave Link 202 at Mon Jun 2 03:22:39 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 934.0597956894 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 03:22:40 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= 3240 NPrTT= 20363 LenC2= 2694 LenP2D= 11210. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183628 NUsed= 188305 NTot= 188321 NSgBfM= 170 170 170 170. Leave Link 302 at Mon Jun 2 03:22:47 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:22:48 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= 7658.44961524131 Leave Link 401 at Mon Jun 2 03:23:12 2008, MaxMem= 62914560 cpu: 22.7 (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= 188305 LGW= 188304. 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= -977.298641858712 Grad=2.364D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772986418587D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772990969146D+02 DE=-4.55D-04 ILin= 3 X=4.243D-01 Y=-9.772992436265D+02 DE=-6.02D-04 ILin= 4 X=6.000D-01 Y=-9.772994093138D+02 DE=-7.67D-04 ILin= 5 X=8.485D-01 Y=-9.772995600115D+02 DE=-9.18D-04 ILin= 6 X=1.200D+00 Y=-9.772996058034D+02 DE=-9.64D-04 ILin= 7 X=1.697D+00 Y=-9.772993356557D+02 DE=-6.94D-04 An expanding polynomial of degree 7 produced 1.1063 Iteration 2 EE= -977.299612766756 Delta-E= -0.000970908043 Grad=2.866D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.38D-05 Max=1.58D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.24D-05 Max=1.68D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.04D-05 Max=1.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-05 Max=5.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.77D-06 Max=2.12D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.29D-06 Max=1.14D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-06 Max=2.85D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-07 Max=1.58D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.44D-07 Max=8.47D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=2.57D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.94D-08 Max=2.41D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.28D-08 Max=7.51D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.95D-08 Max=6.32D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.08D-08 Max=3.20D-07 LinEq1: Iter= 15 NonCon= 0 RMS=5.88D-09 Max=1.08D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 45.37 degrees. ILin= 1 X=0.000D+00 Y=-9.772996127668D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772996216713D+02 DE=-8.90D-06 ILin= 3 X=1.414D+00 Y=-9.772996201462D+02 DE=-7.38D-06 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.299621671338 Delta-E= -0.000008904582 Grad=1.794D-05 QCNR: CnvC1=1.79D-10 CnvC2=1.79D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.60D-08 Max=8.56D-07 LinEq1: Iter= 1 NonCon= 1 RMS=3.03D-08 Max=6.63D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.35D-08 Max=4.11D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.97D-09 Max=3.00D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.67D-09 Max=2.39D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.50D-09 Max=1.07D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.69D-09 Max=5.11D-08 LinEq1: Iter= 7 NonCon= 1 RMS=9.06D-10 Max=1.96D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.44D-10 Max=8.56D-09 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-10 Max=4.21D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.22D-10 Max=3.06D-09 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-11 Max=1.43D-09 Linear equations converged to 1.794D-10 1.794D-09 after 11 iterations. Angle between quadratic step and gradient= 62.30 degrees. ILin= 1 X=0.000D+00 Y=-9.772996216713D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772996216714D+02 DE=-4.14D-11 Iteration 4 EE= -977.299621671379 Delta-E= -0.000000000041 Grad=1.829D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.299621671 a.u. after 4 cycles Convg = 0.1829D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8917 Leave Link 508 at Mon Jun 2 03:37:28 2008, MaxMem= 62914560 cpu: 852.4 (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= 3240 NPrTT= 20363 LenC2= 2694 LenP2D= 11210. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 03:37:39 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:40 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 Mon Jun 2 03:38:47 2008, MaxMem= 62914560 cpu: 66.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.94185819D+01 4.45434709D-01-6.99296537D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002191375 0.000601170 -0.000717719 2 6 0.000026797 0.000322089 0.002614543 3 6 -0.002426514 -0.002519709 -0.000078981 4 6 0.001472144 0.000918441 -0.001919274 5 6 0.001798426 0.000510608 0.000700325 6 7 0.001006959 -0.000440305 -0.000500491 7 1 -0.000113856 0.000645080 0.000022241 8 1 -0.000736027 -0.000230897 0.000637907 9 1 -0.000447618 0.000339830 -0.000786151 10 1 0.000154473 0.000094437 -0.000259158 11 1 0.001069420 -0.000257502 0.000379225 12 47 -0.000105272 -0.000009488 -0.000331930 13 47 0.001836452 -0.000111913 0.000388177 14 47 -0.001402636 0.000642882 0.001429118 15 47 -0.000176320 -0.000380625 -0.001400356 16 47 0.000234947 -0.000124098 -0.000177476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614543 RMS 0.001032177 Leave Link 716 at Mon Jun 2 03:38:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003074234 RMS 0.000747927 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 Maximum step size ( 0.500) exceeded in linear search. -- Step size scaled by 0.828 Quartic linear search produced a step of 1.00034. Iteration 1 RMS(Cart)= 0.06714528 RMS(Int)= 0.02435836 Iteration 2 RMS(Cart)= 0.02839289 RMS(Int)= 0.00106375 Iteration 3 RMS(Cart)= 0.00003638 RMS(Int)= 0.00106325 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00106325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65907 0.00068 -0.00100 0.00000 -0.00100 2.65807 R2 2.56409 0.00307 0.00010 0.00000 0.00010 2.56419 R3 2.05361 0.00022 -0.00049 0.00000 -0.00049 2.05313 R4 2.66387 -0.00079 -0.00173 0.00000 -0.00172 2.66215 R5 2.05241 -0.00033 0.00120 0.00000 0.00120 2.05361 R6 2.65614 0.00252 -0.00146 0.00000 -0.00145 2.65469 R7 2.05389 0.00004 -0.00077 0.00000 -0.00077 2.05312 R8 2.66463 -0.00115 0.00124 0.00000 0.00124 2.66587 R9 2.05335 0.00000 -0.00015 0.00000 -0.00015 2.05320 R10 2.56274 0.00175 -0.00343 0.00000 -0.00344 2.55930 R11 2.05397 0.00074 -0.00058 0.00000 -0.00058 2.05339 R12 10.95088 -0.00016 -0.36500 0.00000 -0.36487 10.58601 R13 11.98186 -0.00023 -0.31410 0.00000 -0.31419 11.66767 R14 5.09263 -0.00037 0.00874 0.00000 0.00870 5.10133 R15 5.24485 -0.00017 0.00842 0.00000 0.00723 5.25208 R16 5.46044 0.00131 0.00405 0.00000 0.00405 5.46449 R17 5.31238 -0.00190 -0.01991 0.00000 -0.01873 5.29365 R18 5.08183 -0.00031 0.00207 0.00000 0.00207 5.08389 A1 2.14958 -0.00054 0.00247 0.00000 0.00248 2.15205 A2 2.11395 -0.00070 -0.00004 0.00000 -0.00007 2.11389 A3 2.01964 0.00124 -0.00237 0.00000 -0.00240 2.01724 A4 2.07142 -0.00038 -0.00136 0.00000 -0.00138 2.07004 A5 2.10406 -0.00006 -0.00377 0.00000 -0.00384 2.10023 A6 2.10769 0.00044 0.00517 0.00000 0.00509 2.11278 A7 2.07182 0.00079 -0.00056 0.00000 -0.00056 2.07127 A8 2.10140 -0.00050 -0.00101 0.00000 -0.00105 2.10034 A9 2.10968 -0.00028 0.00138 0.00000 0.00133 2.11101 A10 2.06790 0.00054 0.00145 0.00000 0.00146 2.06936 A11 2.11594 0.00004 -0.00059 0.00000 -0.00062 2.11531 A12 2.09934 -0.00058 -0.00086 0.00000 -0.00089 2.09845 A13 2.15282 -0.00113 -0.00071 0.00000 -0.00073 2.15209 A14 2.11338 -0.00032 0.00170 0.00000 0.00166 2.11504 A15 2.01697 0.00144 -0.00099 0.00000 -0.00103 2.01595 A16 2.05268 0.00072 -0.00136 0.00000 -0.00135 2.05133 A17 2.95635 0.00050 -0.00062 0.00000 -0.00097 2.95538 A18 1.65573 0.00036 -0.00506 0.00000 -0.00005 1.65569 A19 2.64484 -0.00018 0.02278 0.00000 0.01863 2.66347 A20 2.79512 0.00036 -0.00592 0.00000 -0.00715 2.78797 A21 2.44992 0.00018 0.01328 0.00000 0.01265 2.46256 A22 2.39561 0.00014 -0.00552 0.00000 -0.00934 2.38627 A23 2.87063 -0.00015 0.00407 0.00000 0.00013 2.87076 A24 3.39839 0.00046 0.01116 0.00000 0.01163 3.41003 A25 3.18446 0.00017 0.01171 0.00000 0.01162 3.19608 D1 0.00155 -0.00006 -0.00066 0.00000 -0.00064 0.00091 D2 -3.13622 -0.00008 0.01292 0.00000 0.01284 -3.12337 D3 -3.13392 -0.00026 -0.00818 0.00000 -0.00815 3.14112 D4 0.01150 -0.00028 0.00540 0.00000 0.00534 0.01684 D5 0.00944 -0.00031 0.00362 0.00000 0.00361 0.01305 D6 -3.13798 -0.00012 0.01078 0.00000 0.01074 -3.12724 D7 -0.01479 0.00050 -0.00276 0.00000 -0.00276 -0.01755 D8 -3.13112 -0.00027 0.00779 0.00000 0.00778 -3.12334 D9 3.12296 0.00052 -0.01632 0.00000 -0.01637 3.10660 D10 0.00664 -0.00025 -0.00577 0.00000 -0.00582 0.00081 D11 0.31960 -0.00007 -0.01421 0.00000 -0.01416 0.30543 D12 -2.81809 -0.00009 -0.00038 0.00000 -0.00033 -2.81842 D13 0.01682 -0.00054 0.00312 0.00000 0.00312 0.01993 D14 -3.12921 -0.00037 -0.00474 0.00000 -0.00473 -3.13395 D15 3.13302 0.00023 -0.00750 0.00000 -0.00753 3.12549 D16 -0.01301 0.00040 -0.01536 0.00000 -0.01538 -0.02839 D17 -0.00596 0.00018 -0.00010 0.00000 -0.00009 -0.00604 D18 3.12977 0.00037 -0.01090 0.00000 -0.01090 3.11887 D19 3.14003 0.00001 0.00769 0.00000 0.00768 -3.13547 D20 -0.00743 0.00020 -0.00312 0.00000 -0.00313 -0.01056 D21 -0.00720 0.00025 -0.00324 0.00000 -0.00323 -0.01043 D22 3.13996 0.00008 0.00702 0.00000 0.00701 -3.13621 D23 -0.05927 -0.00019 -0.02959 0.00000 -0.02961 -0.08888 D24 -0.47956 -0.00009 0.08556 0.00000 0.08574 -0.39382 D25 -2.63324 -0.00010 -0.07485 0.00000 -0.07535 -2.70858 D26 0.03712 -0.00003 0.03271 0.00000 0.03253 0.06965 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.263811 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-7.943538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:38:50 2008, MaxMem= 62914560 cpu: 1.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818596 -0.093343 0.388266 2 6 0 -1.939842 -0.037474 1.788506 3 6 0 -0.765783 -0.005320 2.566400 4 6 0 0.477072 -0.051966 1.913254 5 6 0 0.496774 -0.104428 0.503648 6 7 0 -0.624525 -0.119043 -0.255740 7 1 0 -0.826496 0.020850 3.650852 8 1 0 -2.696875 -0.120121 -0.250732 9 1 0 -2.921450 -0.035967 2.254778 10 1 0 1.408059 -0.036694 2.473194 11 1 0 1.434146 -0.120568 -0.045704 12 47 0 -7.162838 0.136302 5.910176 13 47 0 -8.863188 -0.420215 3.888678 14 47 0 -9.758062 -1.135896 1.356602 15 47 0 -11.690142 -0.515603 3.287783 16 47 0 -13.984675 0.071369 4.563790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406590 0.000000 3 C 2.420832 1.408747 0.000000 4 C 2.756337 2.420175 1.404801 0.000000 5 C 2.318269 2.755439 2.420500 1.410719 0.000000 6 N 1.356911 2.432212 2.827961 2.433629 1.354325 7 H 3.412004 2.170547 1.086465 2.173440 3.416377 8 H 1.086468 2.176792 3.417387 3.842060 3.281575 9 H 2.168743 1.086723 2.178290 3.415677 3.841276 10 H 3.842061 3.417198 2.176066 1.086509 2.171207 11 H 3.281676 3.841227 3.417024 2.181332 1.086606 12 Ag 7.687988 6.655678 7.219640 8.624330 9.378601 13 Ag 7.873119 7.244993 8.215139 9.553971 9.958264 14 Ag 8.065961 7.906809 9.143462 10.307412 10.341814 15 Ag 10.297229 9.876476 10.960036 12.253383 12.507654 16 Ag 12.863733 12.360908 13.369164 14.703153 15.040878 6 7 8 9 10 6 N 0.000000 7 H 3.914310 0.000000 8 H 2.072356 4.329036 0.000000 9 H 3.403743 2.518150 2.516963 0.000000 10 H 3.403713 2.526544 4.927192 4.335015 0.000000 11 H 2.069358 4.335323 4.136106 4.926519 2.520429 12 Ag 8.990732 6.728083 7.613630 5.601873 9.235965 13 Ag 9.227267 8.052298 7.432912 6.174263 10.375413 14 Ag 9.330334 9.293789 7.312707 6.982537 11.275517 15 Ag 11.625906 10.882941 9.672453 8.842348 13.132242 16 Ag 14.204145 13.189908 12.273171 11.302124 15.534430 11 12 13 14 15 11 H 0.000000 12 Ag 10.461674 0.000000 13 Ag 11.027430 2.699510 0.000000 14 Ag 11.325320 5.393395 2.779282 0.000000 15 Ag 13.546775 5.272419 2.891686 2.801277 0.000000 16 Ag 16.094232 6.953735 5.189129 5.441305 2.690281 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3064905 0.0521815 0.0449497 Leave Link 202 at Mon Jun 2 03:38:52 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 937.8860545021 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 03:38:53 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2709 LenP2D= 11266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183628 NUsed= 188305 NTot= 188321 NSgBfM= 170 170 170 170. Leave Link 302 at Mon Jun 2 03:39:00 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:39:01 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= 7655.80286313580 Leave Link 401 at Mon Jun 2 03:39:24 2008, MaxMem= 62914560 cpu: 22.8 (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= 188305 LGW= 188304. 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= -977.298789486080 Grad=2.288D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772987894861D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772992134505D+02 DE=-4.24D-04 ILin= 3 X=4.243D-01 Y=-9.772993501687D+02 DE=-5.61D-04 ILin= 4 X=6.000D-01 Y=-9.772995046119D+02 DE=-7.15D-04 ILin= 5 X=8.485D-01 Y=-9.772996451943D+02 DE=-8.56D-04 ILin= 6 X=1.200D+00 Y=-9.772996882770D+02 DE=-8.99D-04 ILin= 7 X=1.697D+00 Y=-9.772994375554D+02 DE=-6.48D-04 An expanding polynomial of degree 7 produced 1.1072 Iteration 2 EE= -977.299694633443 Delta-E= -0.000905147363 Grad=2.686D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.02D-05 Max=1.43D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.87D-05 Max=1.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.85D-05 Max=1.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-05 Max=5.39D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-06 Max=1.94D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.34D-06 Max=1.15D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.17D-06 Max=3.24D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-06 Max=3.10D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.14D-07 Max=1.64D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.41D-07 Max=1.02D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-07 Max=2.68D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.13D-08 Max=1.54D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.59D-08 Max=8.92D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.48D-08 Max=3.01D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.44D-09 Max=1.40D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.96D-09 Max=9.01D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 45.32 degrees. ILin= 1 X=0.000D+00 Y=-9.772996946334D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772997025749D+02 DE=-7.94D-06 ILin= 3 X=1.414D+00 Y=-9.772997012143D+02 DE=-6.58D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.299702574906 Delta-E= -0.000007941463 Grad=1.875D-05 QCNR: CnvC1=1.87D-10 CnvC2=1.87D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.00D-08 Max=6.84D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-08 Max=6.28D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-08 Max=3.81D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.67D-09 Max=2.67D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.94D-09 Max=2.11D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-09 Max=9.00D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-09 Max=4.47D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.96D-10 Max=1.73D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-10 Max=8.10D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-10 Max=3.13D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-10 Max=2.47D-09 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-11 Max=1.34D-09 Linear equations converged to 1.875D-10 1.875D-09 after 11 iterations. Angle between quadratic step and gradient= 59.19 degrees. ILin= 1 X=0.000D+00 Y=-9.772997025749D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772997025749D+02 DE=-4.09D-11 Iteration 4 EE= -977.299702574947 Delta-E= -0.000000000041 Grad=1.831D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.299702575 a.u. after 4 cycles Convg = 0.1831D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8917 Leave Link 508 at Mon Jun 2 03:53:45 2008, MaxMem= 62914560 cpu: 857.2 (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= 3240 NPrTT= 20363 LenC2= 2709 LenP2D= 11266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 03:53:57 2008, MaxMem= 62914560 cpu: 10.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:53:57 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 Mon Jun 2 03:55:05 2008, MaxMem= 62914560 cpu: 67.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.92077592D+01 4.49368266D-01-6.93527815D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747748 0.000114145 -0.001585694 2 6 -0.000995746 -0.000533894 0.001934296 3 6 -0.002561437 -0.003285614 0.000479758 4 6 0.002408071 0.001605291 -0.002317440 5 6 0.002695313 0.001638199 0.001718273 6 7 -0.000081581 -0.000703326 -0.000861966 7 1 0.000059247 0.001021149 0.000307257 8 1 -0.001029995 0.000142227 0.000661718 9 1 0.000156619 0.000964954 -0.000570866 10 1 0.000232447 -0.000266092 -0.000209295 11 1 0.001443170 -0.000710503 0.000551047 12 47 -0.000339085 -0.000161060 -0.000594678 13 47 0.001971950 0.000043853 0.000345793 14 47 -0.001002110 0.000299438 0.001399108 15 47 -0.000518152 0.000092278 -0.001061150 16 47 0.000309036 -0.000261046 -0.000196162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285614 RMS 0.001264382 Leave Link 716 at Mon Jun 2 03:55:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003550293 RMS 0.000955648 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 Eigenvalues --- 0.00001 0.00123 0.00212 0.00341 0.00741 Eigenvalues --- 0.01744 0.01961 0.01987 0.02054 0.02118 Eigenvalues --- 0.02298 0.02830 0.03057 0.03243 0.04459 Eigenvalues --- 0.07077 0.07932 0.08587 0.09463 0.13970 Eigenvalues --- 0.15918 0.15995 0.16150 0.16352 0.17274 Eigenvalues --- 0.19124 0.21021 0.22024 0.23641 0.25363 Eigenvalues --- 0.27660 0.35145 0.35202 0.35249 0.35328 Eigenvalues --- 0.35631 0.40738 0.43707 0.45065 0.47161 Eigenvalues --- 0.61649 0.692171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02800314D-04. Quartic linear search produced a step of 0.25557. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.05169919 RMS(Int)= 0.03969057 Iteration 2 RMS(Cart)= 0.04581529 RMS(Int)= 0.00565636 Iteration 3 RMS(Cart)= 0.00796653 RMS(Int)= 0.00023823 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00023822 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65807 0.00105 -0.00026 0.00123 0.00098 2.65905 R2 2.56419 0.00334 0.00002 0.00277 0.00278 2.56697 R3 2.05313 0.00044 -0.00012 0.00070 0.00057 2.05370 R4 2.66215 0.00029 -0.00044 0.00142 0.00099 2.66314 R5 2.05361 -0.00081 0.00031 -0.00161 -0.00130 2.05231 R6 2.65469 0.00304 -0.00037 0.00258 0.00223 2.65692 R7 2.05312 0.00033 -0.00020 0.00073 0.00053 2.05365 R8 2.66587 -0.00156 0.00032 -0.00149 -0.00117 2.66470 R9 2.05320 0.00009 -0.00004 0.00033 0.00029 2.05349 R10 2.55930 0.00355 -0.00088 0.00397 0.00308 2.56238 R11 2.05339 0.00098 -0.00015 0.00136 0.00121 2.05460 R12 10.58601 -0.00016 -0.09325 -0.33800 -0.43120 10.15480 R13 11.66767 -0.00027 -0.08030 -0.35377 -0.43409 11.23357 R14 5.10133 -0.00074 0.00222 -0.00186 0.00032 5.10165 R15 5.25208 -0.00036 0.00185 -0.00546 -0.00389 5.24819 R16 5.46449 0.00122 0.00104 0.02666 0.02775 5.49224 R17 5.29365 -0.00143 -0.00479 -0.00252 -0.00707 5.28657 R18 5.08389 -0.00041 0.00053 -0.00034 0.00019 5.08409 A1 2.15205 -0.00127 0.00063 -0.00337 -0.00275 2.14931 A2 2.11389 -0.00054 -0.00002 -0.00163 -0.00165 2.11224 A3 2.01724 0.00181 -0.00061 0.00500 0.00439 2.02163 A4 2.07004 -0.00004 -0.00035 0.00071 0.00035 2.07039 A5 2.10023 0.00030 -0.00098 0.00236 0.00135 2.10158 A6 2.11278 -0.00026 0.00130 -0.00283 -0.00157 2.11121 A7 2.07127 0.00101 -0.00014 0.00178 0.00156 2.07283 A8 2.10034 -0.00042 -0.00027 -0.00006 -0.00045 2.09989 A9 2.11101 -0.00055 0.00034 -0.00080 -0.00059 2.11042 A10 2.06936 0.00022 0.00037 -0.00069 -0.00032 2.06903 A11 2.11531 0.00021 -0.00016 0.00110 0.00091 2.11622 A12 2.09845 -0.00043 -0.00023 -0.00026 -0.00052 2.09793 A13 2.15209 -0.00103 -0.00019 -0.00120 -0.00142 2.15068 A14 2.11504 -0.00069 0.00042 -0.00309 -0.00269 2.11235 A15 2.01595 0.00173 -0.00026 0.00449 0.00421 2.02015 A16 2.05133 0.00112 -0.00034 0.00316 0.00279 2.05412 A17 2.95538 0.00071 -0.00025 0.00281 0.00218 2.95756 A18 1.65569 0.00051 -0.00001 0.00476 0.00557 1.66126 A19 2.66347 -0.00010 0.00476 0.00235 0.00657 2.67004 A20 2.78797 0.00032 -0.00183 0.00006 -0.00200 2.78598 A21 2.46256 0.00011 0.00323 0.00305 0.00627 2.46884 A22 2.38627 0.00038 -0.00239 0.00262 -0.00082 2.38544 A23 2.87076 0.00001 0.00003 0.00946 0.00842 2.87918 A24 3.41003 0.00067 0.00297 0.01727 0.02074 3.43077 A25 3.19608 -0.00014 0.00297 0.00072 0.00362 3.19970 D1 0.00091 -0.00009 -0.00016 0.00325 0.00310 0.00400 D2 -3.12337 -0.00045 0.00328 -0.01283 -0.00958 -3.13295 D3 3.14112 0.00003 -0.00208 0.00267 0.00060 -3.14147 D4 0.01684 -0.00033 0.00136 -0.01341 -0.01207 0.00477 D5 0.01305 -0.00041 0.00092 -0.01458 -0.01367 -0.00062 D6 -3.12724 -0.00053 0.00275 -0.01402 -0.01129 -3.13852 D7 -0.01755 0.00063 -0.00071 0.01299 0.01228 -0.00528 D8 -3.12334 -0.00045 0.00199 -0.01594 -0.01396 -3.13730 D9 3.10660 0.00099 -0.00418 0.02925 0.02505 3.13165 D10 0.00081 -0.00008 -0.00149 0.00032 -0.00118 -0.00037 D11 0.30543 0.00022 -0.00362 -0.01233 -0.01590 0.28953 D12 -2.81842 -0.00015 -0.00008 -0.02885 -0.02889 -2.84731 D13 0.01993 -0.00063 0.00080 -0.01732 -0.01653 0.00340 D14 -3.13395 -0.00026 -0.00121 -0.00403 -0.00524 -3.13919 D15 3.12549 0.00045 -0.00192 0.01181 0.00987 3.13536 D16 -0.02839 0.00083 -0.00393 0.02510 0.02116 -0.00723 D17 -0.00604 0.00013 -0.00002 0.00606 0.00604 0.00000 D18 3.11887 0.00075 -0.00279 0.02180 0.01900 3.13787 D19 -3.13547 -0.00024 0.00196 -0.00711 -0.00514 -3.14061 D20 -0.01056 0.00037 -0.00080 0.00863 0.00783 -0.00273 D21 -0.01043 0.00040 -0.00083 0.00982 0.00900 -0.00143 D22 -3.13621 -0.00016 0.00179 -0.00504 -0.00327 -3.13948 D23 -0.08888 0.00063 -0.00757 0.00415 -0.00341 -0.09229 D24 -0.39382 -0.00050 0.02191 0.00730 0.02936 -0.36446 D25 -2.70858 -0.00045 -0.01926 -0.05222 -0.07145 -2.78003 D26 0.06965 -0.00011 0.00831 -0.03991 -0.03173 0.03792 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.324608 0.001800 NO RMS Displacement 0.097757 0.001200 NO Predicted change in Energy=-3.136633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:55:09 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 -1.882198 -0.122433 0.401839 2 6 0 -2.007923 -0.061707 1.802001 3 6 0 -0.836237 -0.014438 2.583645 4 6 0 0.411046 -0.036276 1.935120 5 6 0 0.437219 -0.100486 0.526727 6 7 0 -0.683066 -0.142364 -0.236042 7 1 0 -0.901320 0.028886 3.667576 8 1 0 -2.759702 -0.160138 -0.238187 9 1 0 -2.989795 -0.056050 2.266075 10 1 0 1.339864 -0.003797 2.498215 11 1 0 1.379086 -0.115940 -0.016184 12 47 0 -6.991063 0.136308 5.847891 13 47 0 -8.713912 -0.384828 3.835811 14 47 0 -9.630985 -1.054815 1.301438 15 47 0 -11.558345 -0.485467 3.247543 16 47 0 -13.849095 0.005429 4.570284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407106 0.000000 3 C 2.421977 1.409272 0.000000 4 C 2.759954 2.422762 1.405979 0.000000 5 C 2.322881 2.757996 2.420745 1.410099 0.000000 6 N 1.358384 2.432154 2.826740 2.433574 1.355953 7 H 3.413218 2.170978 1.086747 2.174386 3.416629 8 H 1.086770 2.176518 3.418140 3.846070 3.287697 9 H 2.169459 1.086034 2.177244 3.416964 3.843400 10 H 3.845848 3.419904 2.177804 1.086661 2.170456 11 H 3.287972 3.844550 3.417173 2.179688 1.087247 12 Ag 7.471742 6.421847 6.968494 8.374412 9.140581 13 Ag 7.650708 7.015061 7.985166 9.327324 9.735198 14 Ag 7.856355 7.703759 8.948409 10.113425 10.142960 15 Ag 10.092455 9.668491 10.752963 12.049504 12.306283 16 Ag 12.672762 12.160644 13.163647 14.501636 14.847906 6 7 8 9 10 6 N 0.000000 7 H 3.913463 0.000000 8 H 2.076713 4.329469 0.000000 9 H 3.404267 2.516575 2.516964 0.000000 10 H 3.404057 2.528118 4.931407 4.336192 0.000000 11 H 2.074007 4.334895 4.144973 4.929443 2.517204 12 Ag 8.768280 6.469180 7.418399 5.373691 8.980218 13 Ag 9.007401 7.825347 7.218072 5.944551 10.149521 14 Ag 9.124783 9.109340 7.098269 6.784797 11.085867 15 Ag 11.424744 10.677695 9.469545 8.635261 12.928932 16 Ag 14.016666 12.979226 12.088153 11.101241 15.329645 11 12 13 14 15 11 H 0.000000 12 Ag 10.223033 0.000000 13 Ag 10.806423 2.699677 0.000000 14 Ag 11.128310 5.390565 2.777220 0.000000 15 Ag 13.347868 5.292303 2.906370 2.797535 0.000000 16 Ag 15.904336 6.977249 5.202101 5.440765 2.690382 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3109851 0.0536666 0.0460368 Leave Link 202 at Mon Jun 2 03:55:12 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 942.5464626975 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 03:55:13 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= 3240 NPrTT= 20363 LenC2= 2735 LenP2D= 11349. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183628 NUsed= 188305 NTot= 188321 NSgBfM= 170 170 170 170. Leave Link 302 at Mon Jun 2 03:55:20 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:55:21 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= 7652.65179407636 Leave Link 401 at Mon Jun 2 03:55:45 2008, MaxMem= 62914560 cpu: 23.1 (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= 188305 LGW= 188304. 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= -977.299381094220 Grad=2.142D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772993810942D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772997089694D+02 DE=-3.28D-04 ILin= 3 X=4.243D-01 Y=-9.772998146220D+02 DE=-4.34D-04 ILin= 4 X=6.000D-01 Y=-9.772999338783D+02 DE=-5.53D-04 ILin= 5 X=8.485D-01 Y=-9.773000422125D+02 DE=-6.61D-04 ILin= 6 X=1.200D+00 Y=-9.773000747771D+02 DE=-6.94D-04 ILin= 7 X=1.697D+00 Y=-9.772998795378D+02 DE=-4.98D-04 An expanding polynomial of degree 7 produced 1.1052 Iteration 2 EE= -977.300079914189 Delta-E= -0.000698819970 Grad=2.224D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-05 Max=9.27D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-05 Max=6.55D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-05 Max=6.03D-04 LinEq1: Iter= 3 NonCon= 1 RMS=9.71D-06 Max=2.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.19D-06 Max=1.36D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.24D-06 Max=6.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.58D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.78D-07 Max=2.50D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.08D-07 Max=1.12D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.65D-07 Max=6.88D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=4.33D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.28D-08 Max=2.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.30D-08 Max=9.53D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-08 Max=4.46D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.10D-08 Max=2.55D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.92D-09 Max=1.12D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 42.01 degrees. ILin= 1 X=0.000D+00 Y=-9.773000799142D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773000854749D+02 DE=-5.56D-06 ILin= 3 X=1.414D+00 Y=-9.773000845214D+02 DE=-4.61D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.300085474874 Delta-E= -0.000005560685 Grad=1.648D-05 QCNR: CnvC1=1.65D-10 CnvC2=1.65D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.84D-08 Max=5.58D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-08 Max=5.07D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.95D-09 Max=3.36D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.63D-09 Max=1.81D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-09 Max=1.12D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-09 Max=4.01D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.94D-10 Max=1.45D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-10 Max=7.26D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.44D-10 Max=3.82D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.07D-11 Max=2.01D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.16D-11 Max=1.07D-09 Linear equations converged to 1.648D-10 1.648D-09 after 10 iterations. Angle between quadratic step and gradient= 52.91 degrees. ILin= 1 X=0.000D+00 Y=-9.773000854749D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773000854749D+02 DE=-3.39D-11 Iteration 4 EE= -977.300085474908 Delta-E= -0.000000000034 Grad=1.464D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.300085475 a.u. after 4 cycles Convg = 0.1464D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 04:09:53 2008, MaxMem= 62914560 cpu: 842.3 (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= 3240 NPrTT= 20363 LenC2= 2735 LenP2D= 11349. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 04:10:05 2008, MaxMem= 62914560 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:10:06 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 Mon Jun 2 04:11:15 2008, MaxMem= 62914560 cpu: 68.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.89057382D+01 4.57506445D-01-6.86218971D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882777 -0.000405342 -0.000961079 2 6 -0.000051909 0.000066987 0.001857263 3 6 -0.002078383 -0.000860432 0.000077629 4 6 0.001457631 0.000261349 -0.001587079 5 6 0.001227103 0.000439431 0.001235988 6 7 -0.000103415 0.000086930 -0.000734424 7 1 0.000013648 0.000260009 0.000138973 8 1 -0.000488371 0.000064310 0.000403417 9 1 -0.000346096 0.000279063 -0.000411570 10 1 0.000073853 -0.000028335 -0.000123896 11 1 0.000710406 -0.000175963 0.000235514 12 47 -0.000336185 -0.000156386 -0.000631024 13 47 0.001602815 0.000066308 0.000314719 14 47 -0.000900096 0.000256196 0.001184445 15 47 -0.000230678 0.000033154 -0.000733207 16 47 0.000332454 -0.000187279 -0.000265669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078383 RMS 0.000745166 Leave Link 716 at Mon Jun 2 04:11:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001857917 RMS 0.000523689 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 Trust test= 1.22D+00 RLast= 6.22D-01 DXMaxT set to 7.07D-01 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.568 Quartic linear search produced a step of 1.13669. Iteration 1 RMS(Cart)= 0.05447059 RMS(Int)= 0.04977394 Iteration 2 RMS(Cart)= 0.04593711 RMS(Int)= 0.01572754 Iteration 3 RMS(Cart)= 0.02161418 RMS(Int)= 0.00032319 Iteration 4 RMS(Cart)= 0.00001797 RMS(Int)= 0.00032306 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65905 0.00084 0.00111 0.00000 0.00110 2.66015 R2 2.56697 0.00156 0.00316 0.00000 0.00314 2.57011 R3 2.05370 0.00015 0.00065 0.00000 0.00065 2.05435 R4 2.66314 -0.00056 0.00113 0.00000 0.00115 2.66429 R5 2.05231 -0.00034 -0.00148 0.00000 -0.00148 2.05083 R6 2.65692 0.00186 0.00253 0.00000 0.00256 2.65947 R7 2.05365 0.00015 0.00061 0.00000 0.00061 2.05426 R8 2.66470 -0.00100 -0.00133 0.00000 -0.00133 2.66337 R9 2.05349 0.00000 0.00033 0.00000 0.00033 2.05382 R10 2.56238 0.00170 0.00350 0.00000 0.00347 2.56585 R11 2.05460 0.00050 0.00138 0.00000 0.00138 2.05597 R12 10.15480 -0.00020 -0.49014 0.00000 -0.49003 9.66477 R13 11.23357 -0.00029 -0.49343 0.00000 -0.49347 10.74010 R14 5.10165 -0.00077 0.00036 0.00000 0.00025 5.10190 R15 5.24819 -0.00030 -0.00443 0.00000 -0.00476 5.24343 R16 5.49224 0.00079 0.03154 0.00000 0.03165 5.52390 R17 5.28657 -0.00126 -0.00804 0.00000 -0.00783 5.27875 R18 5.08409 -0.00045 0.00022 0.00000 0.00022 5.08430 A1 2.14931 -0.00034 -0.00312 0.00000 -0.00315 2.14616 A2 2.11224 -0.00046 -0.00188 0.00000 -0.00187 2.11037 A3 2.02163 0.00080 0.00499 0.00000 0.00500 2.02664 A4 2.07039 -0.00012 0.00039 0.00000 0.00036 2.07075 A5 2.10158 0.00026 0.00153 0.00000 0.00147 2.10305 A6 2.11121 -0.00014 -0.00179 0.00000 -0.00187 2.10934 A7 2.07283 0.00044 0.00178 0.00000 0.00160 2.07443 A8 2.09989 -0.00019 -0.00051 0.00000 -0.00079 2.09910 A9 2.11042 -0.00024 -0.00067 0.00000 -0.00094 2.10948 A10 2.06903 0.00022 -0.00037 0.00000 -0.00038 2.06866 A11 2.11622 0.00004 0.00103 0.00000 0.00097 2.11719 A12 2.09793 -0.00026 -0.00059 0.00000 -0.00066 2.09727 A13 2.15068 -0.00045 -0.00161 0.00000 -0.00168 2.14899 A14 2.11235 -0.00034 -0.00305 0.00000 -0.00310 2.10925 A15 2.02015 0.00079 0.00478 0.00000 0.00474 2.02489 A16 2.05412 0.00026 0.00317 0.00000 0.00310 2.05721 A17 2.95756 0.00069 0.00248 0.00000 0.00156 2.95912 A18 1.66126 0.00039 0.00633 0.00000 0.00697 1.66823 A19 2.67004 -0.00005 0.00747 0.00000 0.00740 2.67744 A20 2.78598 0.00028 -0.00227 0.00000 -0.00254 2.78344 A21 2.46884 0.00006 0.00713 0.00000 0.00734 2.47617 A22 2.38544 0.00031 -0.00094 0.00000 -0.00233 2.38311 A23 2.87918 -0.00015 0.00957 0.00000 0.00818 2.88735 A24 3.43077 0.00064 0.02357 0.00000 0.02469 3.45545 A25 3.19970 -0.00006 0.00411 0.00000 0.00399 3.20368 D1 0.00400 -0.00015 0.00352 0.00000 0.00353 0.00754 D2 -3.13295 -0.00024 -0.01088 0.00000 -0.01094 3.13930 D3 -3.14147 0.00003 0.00068 0.00000 0.00071 -3.14076 D4 0.00477 -0.00007 -0.01372 0.00000 -0.01376 -0.00900 D5 -0.00062 0.00003 -0.01553 0.00000 -0.01556 -0.01618 D6 -3.13852 -0.00014 -0.01283 0.00000 -0.01285 3.13182 D7 -0.00528 0.00019 0.01396 0.00000 0.01393 0.00866 D8 -3.13730 -0.00009 -0.01587 0.00000 -0.01588 3.13000 D9 3.13165 0.00028 0.02848 0.00000 0.02847 -3.12307 D10 -0.00037 0.00000 -0.00134 0.00000 -0.00135 -0.00172 D11 0.28953 0.00006 -0.01807 0.00000 -0.01797 0.27156 D12 -2.84731 -0.00004 -0.03284 0.00000 -0.03277 -2.88008 D13 0.00340 -0.00012 -0.01879 0.00000 -0.01880 -0.01540 D14 -3.13919 -0.00008 -0.00595 0.00000 -0.00595 3.13805 D15 3.13536 0.00016 0.01122 0.00000 0.01120 -3.13662 D16 -0.00723 0.00020 0.02406 0.00000 0.02405 0.01682 D17 0.00000 0.00000 0.00687 0.00000 0.00687 0.00687 D18 3.13787 0.00014 0.02160 0.00000 0.02157 -3.12374 D19 -3.14061 -0.00003 -0.00584 0.00000 -0.00582 3.13675 D20 -0.00273 0.00011 0.00889 0.00000 0.00887 0.00614 D21 -0.00143 0.00005 0.01023 0.00000 0.01025 0.00883 D22 -3.13948 -0.00009 -0.00372 0.00000 -0.00377 3.13993 D23 -0.09229 0.00040 -0.00388 0.00000 -0.00393 -0.09622 D24 -0.36446 -0.00036 0.03338 0.00000 0.03374 -0.33072 D25 -2.78003 -0.00029 -0.08122 0.00000 -0.08098 -2.86101 D26 0.03792 -0.00003 -0.03607 0.00000 -0.03632 0.00160 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.370397 0.001800 NO RMS Displacement 0.111704 0.001200 NO Predicted change in Energy=-2.842583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:11:18 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955331 -0.154847 0.418499 2 6 0 -2.085301 -0.088456 1.818603 3 6 0 -0.915955 -0.024568 2.603662 4 6 0 0.335209 -0.018863 1.959347 5 6 0 0.368124 -0.096474 0.552476 6 7 0 -0.750918 -0.168818 -0.213099 7 1 0 -0.985806 0.038340 3.686657 8 1 0 -2.832243 -0.204542 -0.222102 9 1 0 -3.067218 -0.077494 2.280655 10 1 0 1.261638 0.032685 2.525281 11 1 0 1.314815 -0.111578 0.016532 12 47 0 -6.795058 0.136122 5.775570 13 47 0 -8.543835 -0.345803 3.775945 14 47 0 -9.486055 -0.963008 1.240151 15 47 0 -11.408031 -0.451457 3.201620 16 47 0 -13.690459 -0.069357 4.573955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407690 0.000000 3 C 2.423265 1.409883 0.000000 4 C 2.763924 2.425597 1.407333 0.000000 5 C 2.328046 2.760876 2.421031 1.409394 0.000000 6 N 1.360044 2.432046 2.825276 2.433450 1.357790 7 H 3.414405 2.171311 1.087067 2.175306 3.416781 8 H 1.087113 2.176207 3.418990 3.850448 3.294541 9 H 2.170231 1.085253 2.176021 3.418068 3.845586 10 H 3.850011 3.422874 2.179755 1.086834 2.169564 11 H 3.295042 3.848219 3.417184 2.177787 1.087975 12 Ag 7.225360 6.155471 6.682116 8.088775 8.868257 13 Ag 7.397114 6.753523 7.724118 9.068867 9.480291 14 Ag 7.618402 7.474665 8.728485 9.892719 9.916079 15 Ag 9.858361 9.431744 10.517769 11.816686 12.075670 16 Ag 12.449432 11.927783 12.925634 14.267378 14.622475 6 7 8 9 10 6 N 0.000000 7 H 3.912312 0.000000 8 H 2.081651 4.329748 0.000000 9 H 3.404760 2.514465 2.516972 0.000000 10 H 3.404366 2.529789 4.936016 4.337162 0.000000 11 H 2.079245 4.334185 4.154959 4.932508 2.513456 12 Ag 8.514033 6.174182 7.196667 5.114377 8.688235 13 Ag 8.756332 7.568311 6.973278 5.683416 9.892154 14 Ag 8.890742 8.901816 6.854682 6.562641 10.869953 15 Ag 11.194385 10.444995 9.237260 8.399833 12.696942 16 Ag 13.797010 12.736055 11.871027 10.867959 15.092139 11 12 13 14 15 11 H 0.000000 12 Ag 9.949770 0.000000 13 Ag 10.553721 2.699809 0.000000 14 Ag 10.903255 5.386982 2.774703 0.000000 15 Ag 13.119875 5.315072 2.923120 2.793392 0.000000 16 Ag 15.682160 7.002332 5.215456 5.439657 2.690498 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3158327 0.0554303 0.0473335 Leave Link 202 at Mon Jun 2 04:11:20 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 948.2455603249 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 04:11:22 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 2760 LenP2D= 11446. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183628 NUsed= 188305 NTot= 188321 NSgBfM= 171 171 171 171. Leave Link 302 at Mon Jun 2 04:11:30 2008, MaxMem= 62914560 cpu: 6.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:11:30 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= 7648.75485513235 Leave Link 401 at Mon Jun 2 04:11:54 2008, MaxMem= 62914560 cpu: 23.3 (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= 188305 LGW= 188304. 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= -977.299503242134 Grad=2.371D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772995032421D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772999082058D+02 DE=-4.05D-04 ILin= 3 X=4.243D-01 Y=-9.773000386725D+02 DE=-5.35D-04 ILin= 4 X=6.000D-01 Y=-9.773001859035D+02 DE=-6.83D-04 ILin= 5 X=8.485D-01 Y=-9.773003195634D+02 DE=-8.16D-04 ILin= 6 X=1.200D+00 Y=-9.773003594682D+02 DE=-8.56D-04 ILin= 7 X=1.697D+00 Y=-9.773001176527D+02 DE=-6.14D-04 An expanding polynomial of degree 7 produced 1.1045 Iteration 2 EE= -977.300365911603 Delta-E= -0.000862669468 Grad=2.524D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.49D-05 Max=1.09D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.92D-05 Max=9.03D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-05 Max=7.25D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-05 Max=3.44D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.47D-06 Max=1.06D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-06 Max=4.91D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-06 Max=3.91D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.91D-07 Max=2.70D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.85D-07 Max=2.05D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.11D-07 Max=9.28D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.66D-07 Max=5.47D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=2.81D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.94D-08 Max=1.09D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.01D-08 Max=4.42D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.23D-08 Max=2.88D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.62D-09 Max=1.30D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.90D-09 Max=5.62D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 41.91 degrees. ILin= 1 X=0.000D+00 Y=-9.773003659116D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773003731587D+02 DE=-7.25D-06 ILin= 3 X=1.414D+00 Y=-9.773003719160D+02 DE=-6.00D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.300373158737 Delta-E= -0.000007247135 Grad=1.500D-05 QCNR: CnvC1=1.50D-10 CnvC2=1.50D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.23D-08 Max=7.45D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.94D-08 Max=6.39D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-08 Max=4.50D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.90D-09 Max=2.18D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.80D-09 Max=1.37D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-09 Max=5.75D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.71D-10 Max=2.07D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.50D-10 Max=1.33D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-10 Max=9.34D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-10 Max=4.83D-09 LinEq1: Iter= 10 NonCon= 1 RMS=5.28D-11 Max=1.53D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-11 Max=9.44D-10 Linear equations converged to 1.500D-10 1.500D-09 after 11 iterations. Angle between quadratic step and gradient= 57.60 degrees. ILin= 1 X=0.000D+00 Y=-9.773003731587D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773003731588D+02 DE=-2.86D-11 Iteration 4 EE= -977.300373158766 Delta-E= -0.000000000029 Grad=1.612D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.300373159 a.u. after 4 cycles Convg = 0.1612D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 04:27:00 2008, MaxMem= 62914560 cpu: 901.9 (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= 3240 NPrTT= 20363 LenC2= 2760 LenP2D= 11446. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 04:27:12 2008, MaxMem= 62914560 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:27:13 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 Mon Jun 2 04:28:23 2008, MaxMem= 62914560 cpu: 69.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.85558421D+01 4.67605887D-01-6.77581758D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196749 -0.000940496 -0.000205197 2 6 0.000986326 0.000770191 0.001744263 3 6 -0.001608032 0.001920570 -0.000412056 4 6 0.000452158 -0.001295733 -0.000729992 5 6 -0.000372081 -0.000983113 0.000709681 6 7 -0.000137869 0.001004809 -0.000660871 7 1 -0.000015531 -0.000606220 -0.000010370 8 1 0.000120446 -0.000017192 0.000115447 9 1 -0.000921928 -0.000500613 -0.000203928 10 1 -0.000111743 0.000235843 -0.000030043 11 1 -0.000117375 0.000401215 -0.000150425 12 47 -0.000341625 -0.000155487 -0.000689138 13 47 0.001251074 0.000103145 0.000314749 14 47 -0.000792701 0.000212899 0.000927857 15 47 0.000111902 -0.000053472 -0.000415052 16 47 0.000300230 -0.000096346 -0.000304923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920570 RMS 0.000720411 Leave Link 716 at Mon Jun 2 04:28:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001479679 RMS 0.000388165 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 Maximum step size ( 0.707) exceeded in linear search. -- Step size scaled by 0.564 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.05458284 RMS(Int)= 0.04977215 Iteration 2 RMS(Cart)= 0.04603991 RMS(Int)= 0.01572654 Iteration 3 RMS(Cart)= 0.02169303 RMS(Int)= 0.00036455 Iteration 4 RMS(Cart)= 0.00002001 RMS(Int)= 0.00036441 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 0.00062 0.00110 0.00000 0.00110 2.66125 R2 2.57011 -0.00040 0.00314 0.00000 0.00311 2.57322 R3 2.05435 -0.00016 0.00065 0.00000 0.00065 2.05499 R4 2.66429 -0.00148 0.00115 0.00000 0.00118 2.66548 R5 2.05083 0.00019 -0.00148 0.00000 -0.00147 2.04936 R6 2.65947 0.00053 0.00256 0.00000 0.00259 2.66206 R7 2.05426 -0.00004 0.00061 0.00000 0.00061 2.05486 R8 2.66337 -0.00034 -0.00133 0.00000 -0.00133 2.66204 R9 2.05382 -0.00010 0.00033 0.00000 0.00033 2.05415 R10 2.56585 -0.00035 0.00347 0.00000 0.00344 2.56929 R11 2.05597 -0.00003 0.00138 0.00000 0.00138 2.05735 R12 9.66477 -0.00025 -0.49004 0.00000 -0.48989 9.17488 R13 10.74010 -0.00031 -0.49348 0.00000 -0.49355 10.24655 R14 5.10190 -0.00081 0.00025 0.00000 0.00011 5.10201 R15 5.24343 -0.00020 -0.00476 0.00000 -0.00511 5.23832 R16 5.52390 0.00035 0.03165 0.00000 0.03178 5.55567 R17 5.27875 -0.00106 -0.00783 0.00000 -0.00761 5.27114 R18 5.08430 -0.00042 0.00022 0.00000 0.00022 5.08452 A1 2.14616 0.00071 -0.00315 0.00000 -0.00318 2.14298 A2 2.11037 -0.00037 -0.00187 0.00000 -0.00186 2.10852 A3 2.02664 -0.00033 0.00500 0.00000 0.00501 2.03165 A4 2.07075 -0.00023 0.00036 0.00000 0.00033 2.07108 A5 2.10305 0.00023 0.00147 0.00000 0.00140 2.10445 A6 2.10934 0.00001 -0.00187 0.00000 -0.00195 2.10740 A7 2.07443 -0.00018 0.00160 0.00000 0.00140 2.07583 A8 2.09910 0.00006 -0.00079 0.00000 -0.00109 2.09801 A9 2.10948 0.00013 -0.00094 0.00000 -0.00124 2.10824 A10 2.06866 0.00022 -0.00038 0.00000 -0.00038 2.06827 A11 2.11719 -0.00015 0.00097 0.00000 0.00090 2.11810 A12 2.09727 -0.00007 -0.00066 0.00000 -0.00072 2.09655 A13 2.14899 0.00020 -0.00168 0.00000 -0.00176 2.14724 A14 2.10925 0.00007 -0.00310 0.00000 -0.00315 2.10611 A15 2.02489 -0.00027 0.00474 0.00000 0.00469 2.02958 A16 2.05721 -0.00071 0.00310 0.00000 0.00302 2.06023 A17 2.95912 0.00067 0.00156 0.00000 0.00039 2.95951 A18 1.66823 0.00029 0.00697 0.00000 0.00772 1.67595 A19 2.67744 0.00001 0.00740 0.00000 0.00741 2.68486 A20 2.78344 0.00025 -0.00254 0.00000 -0.00292 2.78051 A21 2.47617 0.00000 0.00734 0.00000 0.00766 2.48383 A22 2.38311 0.00028 -0.00233 0.00000 -0.00382 2.37929 A23 2.88735 -0.00029 0.00818 0.00000 0.00668 2.89404 A24 3.45545 0.00061 0.02469 0.00000 0.02598 3.48143 A25 3.20368 0.00003 0.00399 0.00000 0.00394 3.20762 D1 0.00754 -0.00021 0.00353 0.00000 0.00354 0.01108 D2 3.13930 0.00001 -0.01094 0.00000 -0.01099 3.12831 D3 -3.14076 0.00002 0.00071 0.00000 0.00073 -3.14003 D4 -0.00900 0.00023 -0.01376 0.00000 -0.01380 -0.02280 D5 -0.01618 0.00053 -0.01556 0.00000 -0.01559 -0.03177 D6 3.13182 0.00031 -0.01285 0.00000 -0.01286 3.11895 D7 0.00866 -0.00030 0.01394 0.00000 0.01392 0.02257 D8 3.13000 0.00031 -0.01588 0.00000 -0.01590 3.11411 D9 -3.12307 -0.00052 0.02847 0.00000 0.02845 -3.09462 D10 -0.00172 0.00010 -0.00135 0.00000 -0.00137 -0.00309 D11 0.27156 -0.00014 -0.01797 0.00000 -0.01790 0.25366 D12 -2.88008 0.00008 -0.03277 0.00000 -0.03272 -2.91280 D13 -0.01540 0.00047 -0.01880 0.00000 -0.01882 -0.03422 D14 3.13805 0.00011 -0.00595 0.00000 -0.00595 3.13209 D15 -3.13662 -0.00015 0.01120 0.00000 0.01117 -3.12545 D16 0.01682 -0.00051 0.02405 0.00000 0.02404 0.04086 D17 0.00687 -0.00015 0.00687 0.00000 0.00688 0.01375 D18 -3.12374 -0.00053 0.02157 0.00000 0.02154 -3.10220 D19 3.13675 0.00020 -0.00582 0.00000 -0.00581 3.13094 D20 0.00614 -0.00018 0.00887 0.00000 0.00885 0.01499 D21 0.00883 -0.00035 0.01025 0.00000 0.01028 0.01911 D22 3.13993 0.00002 -0.00377 0.00000 -0.00383 3.13610 D23 -0.09622 0.00011 -0.00393 0.00000 -0.00413 -0.10035 D24 -0.33072 -0.00020 0.03374 0.00000 0.03415 -0.29657 D25 -2.86101 -0.00012 -0.08098 0.00000 -0.08068 -2.94169 D26 0.00160 0.00006 -0.03632 0.00000 -0.03652 -0.03492 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.371958 0.001800 NO RMS Displacement 0.112362 0.001200 NO Predicted change in Energy=-1.387993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:28:27 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029496 -0.186622 0.436637 2 6 0 -2.162657 -0.114315 1.836733 3 6 0 -0.995150 -0.034376 2.624181 4 6 0 0.258657 -0.001912 1.982811 5 6 0 0.297491 -0.093056 0.577609 6 7 0 -0.820353 -0.195328 -0.189535 7 1 0 -1.069414 0.048267 3.705877 8 1 0 -2.906217 -0.247876 -0.203808 9 1 0 -3.144294 -0.097387 2.297367 10 1 0 1.182877 0.068209 2.550690 11 1 0 1.248656 -0.108311 0.048150 12 47 0 -6.598226 0.135734 5.701538 13 47 0 -8.373345 -0.308112 3.716284 14 47 0 -9.340495 -0.871322 1.180265 15 47 0 -11.257195 -0.417785 3.155392 16 47 0 -13.527261 -0.143926 4.573561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408272 0.000000 3 C 2.424541 1.410509 0.000000 4 C 2.767746 2.428319 1.408702 0.000000 5 C 2.333130 2.763725 2.421326 1.408690 0.000000 6 N 1.361688 2.431894 2.823731 2.433261 1.359612 7 H 3.415386 2.171477 1.087388 2.176062 3.416791 8 H 1.087456 2.175897 3.419836 3.854637 3.301261 9 H 2.170957 1.084473 2.174763 3.418792 3.847528 10 H 3.854023 3.425733 2.181680 1.087007 2.168631 11 H 3.302020 3.851769 3.417026 2.175852 1.088703 12 Ag 6.978280 5.888422 6.394804 7.801585 8.594062 13 Ag 7.142497 6.491758 7.463604 8.809662 9.223932 14 Ag 7.380549 7.247439 8.510591 9.671798 9.688120 15 Ag 9.622655 9.194650 10.282935 11.582864 11.843192 16 Ag 12.219433 11.689539 12.683291 14.027961 14.390760 6 7 8 9 10 6 N 0.000000 7 H 3.910960 0.000000 8 H 2.086574 4.329801 0.000000 9 H 3.405140 2.512020 2.516983 0.000000 10 H 3.404587 2.531337 4.940430 4.337741 0.000000 11 H 2.084434 4.333236 4.164844 4.935292 2.509620 12 Ag 8.258217 5.878612 6.975040 4.855139 8.395115 13 Ag 8.503872 7.312628 6.727573 5.422242 9.634397 14 Ag 8.655989 8.696847 6.610921 6.343485 10.653738 15 Ag 10.962011 10.213282 9.002884 8.164437 12.464239 16 Ag 13.570380 12.489506 11.646485 10.629639 14.850089 11 12 13 14 15 11 H 0.000000 12 Ag 9.674394 0.000000 13 Ag 10.299419 2.699866 0.000000 14 Ag 10.676797 5.382946 2.771999 0.000000 15 Ag 12.889804 5.338093 2.939935 2.789366 0.000000 16 Ag 15.453424 7.025814 5.227306 5.438066 2.690613 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3204154 0.0572776 0.0486983 Leave Link 202 at Mon Jun 2 04:28:29 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 954.4112780514 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 04:28:29 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2783 LenP2D= 11533. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183628 NUsed= 188305 NTot= 188321 NSgBfM= 172 172 172 172. Leave Link 302 at Mon Jun 2 04:28:37 2008, MaxMem= 62914560 cpu: 6.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:28:38 2008, MaxMem= 62914560 cpu: 0.2 (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= 7644.49418327952 Leave Link 401 at Mon Jun 2 04:29:02 2008, MaxMem= 62914560 cpu: 23.6 (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= 188305 LGW= 188304. 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= -977.299685885207 Grad=2.309D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772996858852D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773000734727D+02 DE=-3.88D-04 ILin= 3 X=4.243D-01 Y=-9.773001983024D+02 DE=-5.12D-04 ILin= 4 X=6.000D-01 Y=-9.773003391220D+02 DE=-6.53D-04 ILin= 5 X=8.485D-01 Y=-9.773004668364D+02 DE=-7.81D-04 ILin= 6 X=1.200D+00 Y=-9.773005045766D+02 DE=-8.19D-04 ILin= 7 X=1.697D+00 Y=-9.773002721886D+02 DE=-5.86D-04 An expanding polynomial of degree 7 produced 1.1035 Iteration 2 EE= -977.300510884986 Delta-E= -0.000824999779 Grad=2.555D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-05 Max=1.21D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.15D-05 Max=1.05D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-05 Max=7.92D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-05 Max=3.76D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.11D-06 Max=1.19D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.26D-06 Max=1.39D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-06 Max=8.23D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.74D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-07 Max=2.22D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.88D-07 Max=1.67D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=6.01D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-07 Max=3.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.07D-08 Max=1.09D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.96D-08 Max=4.19D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.20D-08 Max=2.80D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.59D-09 Max=1.29D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.88D-09 Max=5.53D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 41.86 degrees. ILin= 1 X=0.000D+00 Y=-9.773005108850D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773005183356D+02 DE=-7.45D-06 ILin= 3 X=1.414D+00 Y=-9.773005170579D+02 DE=-6.17D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773005108873D+02 DE=-2.33D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773004934344D+02 DE= 1.75D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773004513012D+02 DE= 5.96D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773003568192D+02 DE= 1.54D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773001534246D+02 DE= 3.57D-04 An expanding polynomial of degree 8 produced 1.0001 Iteration 3 EE= -977.300518335606 Delta-E= -0.000007450620 Grad=1.456D-05 QCNR: CnvC1=1.46D-10 CnvC2=1.46D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.27D-08 Max=7.59D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.95D-08 Max=6.32D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-08 Max=4.63D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.86D-09 Max=2.07D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-09 Max=1.23D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.65D-09 Max=5.80D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.26D-10 Max=2.68D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-10 Max=1.88D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.77D-10 Max=1.30D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-10 Max=4.05D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-11 Max=1.12D-09 Linear equations converged to 1.456D-10 1.456D-09 after 10 iterations. Angle between quadratic step and gradient= 58.78 degrees. ILin= 1 X=0.000D+00 Y=-9.773005183356D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773005183356D+02 DE=-2.80D-11 Iteration 4 EE= -977.300518335634 Delta-E= -0.000000000028 Grad=1.536D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.300518336 a.u. after 4 cycles Convg = 0.1536D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8919 Leave Link 508 at Mon Jun 2 04:46:20 2008, MaxMem= 62914560 cpu: 1033.8 (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= 3240 NPrTT= 20363 LenC2= 2783 LenP2D= 11533. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 04:46:32 2008, MaxMem= 62914560 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:46:32 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 Mon Jun 2 04:47:44 2008, MaxMem= 62914560 cpu: 71.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.81993510D+01 4.78632767D-01-6.68573653D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003233463 -0.001420512 0.000595116 2 6 0.001996950 0.001490650 0.001597453 3 6 -0.001218953 0.004721794 -0.000939343 4 6 -0.000475184 -0.002877307 0.000158592 5 6 -0.001899036 -0.002463790 0.000211381 6 7 -0.000181063 0.001940740 -0.000664626 7 1 -0.000023979 -0.001471591 -0.000114721 8 1 0.000721692 -0.000092039 -0.000167735 9 1 -0.001508330 -0.001279188 0.000038006 10 1 -0.000302366 0.000493851 0.000061090 11 1 -0.000938347 0.000947051 -0.000563623 12 47 -0.000352524 -0.000153719 -0.000759081 13 47 0.000963217 0.000144972 0.000346142 14 47 -0.000699706 0.000180936 0.000661621 15 47 0.000372871 -0.000143456 -0.000115697 16 47 0.000311295 -0.000018394 -0.000344575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721794 RMS 0.001298799 Leave Link 716 at Mon Jun 2 04:47:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002367330 RMS 0.000799458 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 Eigenvalues --- 0.00002 0.00123 0.00211 0.00318 0.00739 Eigenvalues --- 0.01721 0.01960 0.01986 0.02058 0.02134 Eigenvalues --- 0.02261 0.02776 0.03367 0.03585 0.04405 Eigenvalues --- 0.06454 0.07933 0.08628 0.09813 0.14034 Eigenvalues --- 0.15881 0.15994 0.16241 0.16350 0.17185 Eigenvalues --- 0.19286 0.21436 0.22074 0.23632 0.25779 Eigenvalues --- 0.27699 0.35134 0.35201 0.35247 0.35316 Eigenvalues --- 0.35607 0.40621 0.43536 0.45030 0.46974 Eigenvalues --- 0.59953 0.665161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.24232292D-04. Quartic linear search produced a step of 0.53235. Iteration 1 RMS(Cart)= 0.04674851 RMS(Int)= 0.06919443 Iteration 2 RMS(Cart)= 0.04593826 RMS(Int)= 0.03514127 Iteration 3 RMS(Cart)= 0.04605958 RMS(Int)= 0.00170174 Iteration 4 RMS(Cart)= 0.00369443 RMS(Int)= 0.00031140 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00031139 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66125 0.00040 0.00058 0.00032 0.00090 2.66215 R2 2.57322 -0.00229 0.00165 -0.00229 -0.00066 2.57256 R3 2.05499 -0.00048 0.00035 -0.00082 -0.00047 2.05452 R4 2.66548 -0.00237 0.00063 -0.00350 -0.00286 2.66262 R5 2.04936 0.00073 -0.00078 0.00136 0.00057 2.04993 R6 2.66206 -0.00078 0.00138 -0.00077 0.00063 2.66269 R7 2.05486 -0.00022 0.00032 -0.00055 -0.00023 2.05464 R8 2.66204 0.00035 -0.00071 0.00031 -0.00040 2.66164 R9 2.05415 -0.00019 0.00017 -0.00041 -0.00024 2.05391 R10 2.56929 -0.00236 0.00183 -0.00289 -0.00107 2.56822 R11 2.05735 -0.00056 0.00073 -0.00092 -0.00018 2.05717 R12 9.17488 -0.00031 -0.26079 -0.33833 -0.59888 8.57601 R13 10.24655 -0.00033 -0.26274 -0.35048 -0.61334 9.63321 R14 5.10201 -0.00087 0.00006 -0.00806 -0.00820 5.09381 R15 5.23832 -0.00008 -0.00272 0.00141 -0.00141 5.23691 R16 5.55567 -0.00006 0.01692 -0.01317 0.00378 5.55945 R17 5.27114 -0.00086 -0.00405 -0.00344 -0.00742 5.26371 R18 5.08452 -0.00045 0.00012 -0.00227 -0.00216 5.08236 A1 2.14298 0.00175 -0.00169 0.00469 0.00295 2.14593 A2 2.10852 -0.00029 -0.00099 -0.00029 -0.00127 2.10725 A3 2.03165 -0.00146 0.00267 -0.00432 -0.00164 2.03001 A4 2.07108 -0.00035 0.00018 -0.00111 -0.00097 2.07011 A5 2.10445 0.00022 0.00074 -0.00024 0.00047 2.10492 A6 2.10740 0.00014 -0.00104 0.00174 0.00067 2.10807 A7 2.07583 -0.00075 0.00075 -0.00114 -0.00052 2.07531 A8 2.09801 0.00030 -0.00058 0.00092 0.00016 2.09817 A9 2.10824 0.00052 -0.00066 0.00206 0.00122 2.10946 A10 2.06827 0.00022 -0.00020 0.00117 0.00094 2.06921 A11 2.11810 -0.00032 0.00048 -0.00100 -0.00057 2.11752 A12 2.09655 0.00012 -0.00038 0.00030 -0.00014 2.09641 A13 2.14724 0.00084 -0.00094 0.00186 0.00086 2.14809 A14 2.10611 0.00049 -0.00167 0.00257 0.00086 2.10696 A15 2.02958 -0.00132 0.00250 -0.00395 -0.00149 2.02809 A16 2.06023 -0.00166 0.00161 -0.00418 -0.00264 2.05759 A17 2.95951 0.00067 0.00021 0.00079 -0.00048 2.95903 A18 1.67595 0.00023 0.00411 0.00358 0.00840 1.68435 A19 2.68486 0.00008 0.00395 0.00354 0.00796 2.69282 A20 2.78051 0.00025 -0.00156 -0.00340 -0.00555 2.77496 A21 2.48383 -0.00008 0.00408 0.00280 0.00744 2.49127 A22 2.37929 0.00028 -0.00203 -0.00240 -0.00483 2.37446 A23 2.89404 -0.00034 0.00356 0.00132 0.00448 2.89851 A24 3.48143 0.00059 0.01383 0.01894 0.03432 3.51575 A25 3.20762 0.00011 0.00210 0.00482 0.00691 3.21453 D1 0.01108 -0.00026 0.00188 -0.00939 -0.00751 0.00356 D2 3.12831 0.00026 -0.00585 0.00863 0.00276 3.13107 D3 -3.14003 0.00002 0.00039 -0.00024 0.00015 -3.13988 D4 -0.02280 0.00054 -0.00735 0.01779 0.01043 -0.01237 D5 -0.03177 0.00103 -0.00830 0.02836 0.02006 -0.01171 D6 3.11895 0.00076 -0.00685 0.01957 0.01271 3.13166 D7 0.02257 -0.00079 0.00741 -0.01989 -0.01249 0.01008 D8 3.11411 0.00072 -0.00846 0.02207 0.01360 3.12771 D9 -3.09462 -0.00131 0.01514 -0.03792 -0.02278 -3.11740 D10 -0.00309 0.00019 -0.00073 0.00404 0.00331 0.00023 D11 0.25366 -0.00034 -0.00953 -0.01081 -0.02030 0.23336 D12 -2.91280 0.00019 -0.01742 0.00756 -0.00983 -2.92263 D13 -0.03422 0.00106 -0.01002 0.02916 0.01914 -0.01507 D14 3.13209 0.00030 -0.00317 0.00711 0.00395 3.13605 D15 -3.12545 -0.00044 0.00595 -0.01302 -0.00709 -3.13254 D16 0.04086 -0.00120 0.01280 -0.03507 -0.02228 0.01858 D17 0.01375 -0.00030 0.00366 -0.01035 -0.00667 0.00708 D18 -3.10220 -0.00121 0.01147 -0.03374 -0.02227 -3.12447 D19 3.13094 0.00044 -0.00309 0.01140 0.00832 3.13926 D20 0.01499 -0.00046 0.00471 -0.01199 -0.00728 0.00771 D21 0.01911 -0.00075 0.00547 -0.01833 -0.01284 0.00627 D22 3.13610 0.00014 -0.00204 0.00419 0.00214 3.13824 D23 -0.10035 -0.00020 -0.00220 0.00658 0.00428 -0.09607 D24 -0.29657 -0.00003 0.01818 -0.00090 0.01755 -0.27902 D25 -2.94169 0.00002 -0.04295 0.02268 -0.02006 -2.96175 D26 -0.03492 0.00017 -0.01944 0.01762 -0.00200 -0.03692 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.440919 0.001800 NO RMS Displacement 0.137766 0.001200 NO Predicted change in Energy=-4.651257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:47:48 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124185 -0.189608 0.464590 2 6 0 -2.260133 -0.104344 1.864167 3 6 0 -1.094532 -0.021354 2.651417 4 6 0 0.160660 -0.014243 2.011241 5 6 0 0.200594 -0.109231 0.606535 6 7 0 -0.916078 -0.199557 -0.162807 7 1 0 -1.169389 0.058476 3.733163 8 1 0 -3.000358 -0.253489 -0.175923 9 1 0 -3.242659 -0.089619 2.323692 10 1 0 1.084533 0.053626 2.579716 11 1 0 1.151571 -0.122987 0.076898 12 47 0 -6.364902 0.142585 5.608990 13 47 0 -8.161489 -0.291233 3.646860 14 47 0 -9.145226 -0.843102 1.115548 15 47 0 -11.049945 -0.414425 3.102239 16 47 0 -13.304885 -0.169611 4.547426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408747 0.000000 3 C 2.422954 1.408998 0.000000 4 C 2.764670 2.426930 1.409036 0.000000 5 C 2.330495 2.763483 2.422110 1.408480 0.000000 6 N 1.361341 2.433963 2.825502 2.433144 1.359044 7 H 3.414199 2.170111 1.087268 2.177001 3.417716 8 H 1.087206 2.175349 3.417588 3.851358 3.298355 9 H 2.171921 1.084776 2.174055 3.418463 3.847727 10 H 3.850818 3.423997 2.181534 1.086882 2.168252 11 H 3.299291 3.851545 3.418107 2.176100 1.088605 12 Ag 6.675244 5.561816 6.045734 7.453278 8.257947 13 Ag 6.825409 6.167570 7.141821 8.485878 8.899501 14 Ag 7.081371 6.964963 8.236980 9.385563 9.388398 15 Ag 9.310045 8.881992 9.973364 11.270674 11.528066 16 Ag 11.902857 11.366208 12.357570 13.703185 14.068839 6 7 8 9 10 6 N 0.000000 7 H 3.912714 0.000000 8 H 2.085019 4.327901 0.000000 9 H 3.407014 2.511373 2.516672 0.000000 10 H 3.404112 2.531922 4.937024 4.337126 0.000000 11 H 2.082904 4.334520 4.161666 4.935428 2.509938 12 Ag 7.944834 5.524414 6.703898 4.538226 8.042294 13 Ag 8.186449 7.001372 6.422801 5.097676 9.313788 14 Ag 8.352678 8.442674 6.306738 6.071873 10.372844 15 Ag 10.649036 9.911968 8.692992 7.852729 12.154739 16 Ag 13.254046 12.164922 11.335799 10.305328 14.525050 11 12 13 14 15 11 H 0.000000 12 Ag 9.336591 0.000000 13 Ag 9.975270 2.695528 0.000000 14 Ag 10.374073 5.375202 2.771253 0.000000 15 Ag 12.574363 5.342630 2.941933 2.785437 0.000000 16 Ag 15.131983 7.027642 5.223058 5.434532 2.689471 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3244971 0.0599314 0.0506768 Leave Link 202 at Mon Jun 2 04:47:51 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 963.9582504655 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 04:47:53 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 2817 LenP2D= 11684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1032 NPtTot= 183482 NUsed= 188159 NTot= 188175 NSgBfM= 175 175 175 175. Leave Link 302 at Mon Jun 2 04:48:01 2008, MaxMem= 62914560 cpu: 7.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:02 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= 7637.28167954537 Leave Link 401 at Mon Jun 2 04:48:26 2008, MaxMem= 62914560 cpu: 24.1 (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= 188159 LGW= 188158. 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= -977.300858492604 Grad=1.345D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773008584926D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773009867070D+02 DE=-1.28D-04 ILin= 3 X=4.243D-01 Y=-9.773010276064D+02 DE=-1.69D-04 ILin= 4 X=6.000D-01 Y=-9.773010732385D+02 DE=-2.15D-04 ILin= 5 X=8.485D-01 Y=-9.773011133565D+02 DE=-2.55D-04 ILin= 6 X=1.200D+00 Y=-9.773011212640D+02 DE=-2.63D-04 ILin= 7 X=1.697D+00 Y=-9.773010348010D+02 DE=-1.76D-04 An expanding polynomial of degree 7 produced 1.0728 Iteration 2 EE= -977.301125007147 Delta-E= -0.000266514542 Grad=2.457D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.97D-05 Max=1.59D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-05 Max=9.37D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-05 Max=7.87D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-05 Max=4.71D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.06D-06 Max=3.03D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-06 Max=8.83D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.33D-07 Max=2.14D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.59D-07 Max=2.62D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.12D-07 Max=1.21D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.61D-07 Max=3.25D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.77D-08 Max=2.43D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.16D-08 Max=7.34D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-08 Max=2.74D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.83D-09 Max=1.30D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.40D-09 Max=7.33D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 43.68 degrees. ILin= 1 X=0.000D+00 Y=-9.773011250071D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773011307300D+02 DE=-5.72D-06 ILin= 3 X=1.414D+00 Y=-9.773011297477D+02 DE=-4.74D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.301130729994 Delta-E= -0.000005722847 Grad=1.778D-05 QCNR: CnvC1=1.78D-10 CnvC2=1.78D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-08 Max=1.17D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-08 Max=2.95D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.74D-09 Max=2.47D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.70D-09 Max=1.91D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.63D-09 Max=1.31D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-09 Max=4.56D-08 LinEq1: Iter= 6 NonCon= 1 RMS=9.22D-10 Max=3.18D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-10 Max=1.89D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.00D-10 Max=9.69D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-10 Max=3.11D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.55D-11 Max=1.76D-09 Linear equations converged to 1.778D-10 1.778D-09 after 10 iterations. Angle between quadratic step and gradient= 61.53 degrees. ILin= 1 X=0.000D+00 Y=-9.773011307300D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773011307300D+02 DE=-4.14D-11 Iteration 4 EE= -977.301130730035 Delta-E= -0.000000000041 Grad=1.501D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.301130730 a.u. after 4 cycles Convg = 0.1501D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 05:03:30 2008, MaxMem= 62914560 cpu: 899.9 (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= 3240 NPrTT= 20363 LenC2= 2817 LenP2D= 11684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 05:03:42 2008, MaxMem= 62914560 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 05:03:42 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 Mon Jun 2 05:04:57 2008, MaxMem= 62914560 cpu: 73.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.77458325D+01 4.73314035D-01-6.55916893D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002252978 -0.000373510 0.000356415 2 6 0.001224962 0.000811196 0.000796862 3 6 -0.000151536 0.002223358 -0.000503818 4 6 -0.000557381 -0.001297880 0.000281416 5 6 -0.001125944 -0.000953049 0.000205396 6 7 -0.000541693 0.000551220 -0.000214924 7 1 0.000000384 -0.000703678 -0.000090207 8 1 0.000461649 -0.000074061 -0.000198525 9 1 -0.001377997 -0.000768465 -0.000067505 10 1 -0.000172289 0.000157288 0.000102863 11 1 -0.000709466 0.000420548 -0.000377980 12 47 -0.000082468 -0.000099952 -0.000567909 13 47 0.000766078 0.000092206 0.000080715 14 47 -0.000570242 0.000145159 0.000481626 15 47 0.000332886 -0.000122476 0.000027478 16 47 0.000250079 -0.000007903 -0.000311903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252978 RMS 0.000710654 Leave Link 716 at Mon Jun 2 05:04:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001900156 RMS 0.000504184 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 Trust test= 1.32D+00 RLast= 8.61D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.581 Quartic linear search produced a step of 1.16160. Iteration 1 RMS(Cart)= 0.04803426 RMS(Int)= 0.08585574 Iteration 2 RMS(Cart)= 0.04616605 RMS(Int)= 0.05177706 Iteration 3 RMS(Cart)= 0.04631529 RMS(Int)= 0.01779762 Iteration 4 RMS(Cart)= 0.02628007 RMS(Int)= 0.00067378 Iteration 5 RMS(Cart)= 0.00003781 RMS(Int)= 0.00067342 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66215 0.00006 0.00104 0.00000 0.00103 2.66317 R2 2.57256 -0.00190 -0.00076 0.00000 -0.00080 2.57176 R3 2.05452 -0.00025 -0.00055 0.00000 -0.00055 2.05397 R4 2.66262 -0.00110 -0.00332 0.00000 -0.00329 2.65933 R5 2.04993 0.00045 0.00066 0.00000 0.00066 2.05059 R6 2.66269 -0.00086 0.00073 0.00000 0.00077 2.66346 R7 2.05464 -0.00014 -0.00026 0.00000 -0.00026 2.05438 R8 2.66164 0.00024 -0.00046 0.00000 -0.00045 2.66119 R9 2.05391 -0.00008 -0.00028 0.00000 -0.00028 2.05363 R10 2.56822 -0.00136 -0.00125 0.00000 -0.00127 2.56695 R11 2.05717 -0.00044 -0.00021 0.00000 -0.00021 2.05695 R12 8.57601 -0.00040 -0.69565 0.00000 -0.69506 7.88095 R13 9.63321 -0.00036 -0.71245 0.00000 -0.71270 8.92051 R14 5.09381 -0.00054 -0.00952 0.00000 -0.01001 5.08380 R15 5.23691 -0.00004 -0.00164 0.00000 -0.00164 5.23526 R16 5.55945 -0.00011 0.00439 0.00000 0.00438 5.56383 R17 5.26371 -0.00065 -0.00862 0.00000 -0.00861 5.25510 R18 5.08236 -0.00038 -0.00251 0.00000 -0.00251 5.07986 A1 2.14593 0.00100 0.00343 0.00000 0.00333 2.14926 A2 2.10725 -0.00005 -0.00148 0.00000 -0.00146 2.10579 A3 2.03001 -0.00095 -0.00191 0.00000 -0.00189 2.02811 A4 2.07011 -0.00013 -0.00112 0.00000 -0.00118 2.06894 A5 2.10492 0.00010 0.00054 0.00000 0.00051 2.10543 A6 2.10807 0.00003 0.00078 0.00000 0.00075 2.10882 A7 2.07531 -0.00050 -0.00061 0.00000 -0.00082 2.07449 A8 2.09817 0.00022 0.00018 0.00000 -0.00009 2.09808 A9 2.10946 0.00030 0.00142 0.00000 0.00115 2.11061 A10 2.06921 0.00000 0.00109 0.00000 0.00104 2.07025 A11 2.11752 -0.00018 -0.00067 0.00000 -0.00076 2.11676 A12 2.09641 0.00019 -0.00016 0.00000 -0.00026 2.09614 A13 2.14809 0.00061 0.00100 0.00000 0.00088 2.14897 A14 2.10696 0.00036 0.00099 0.00000 0.00093 2.10789 A15 2.02809 -0.00097 -0.00173 0.00000 -0.00180 2.02629 A16 2.05759 -0.00097 -0.00307 0.00000 -0.00320 2.05439 A17 2.95903 0.00068 -0.00055 0.00000 -0.00386 2.95517 A18 1.68435 0.00025 0.00976 0.00000 0.01120 1.69556 A19 2.69282 0.00015 0.00925 0.00000 0.01060 2.70342 A20 2.77496 0.00025 -0.00645 0.00000 -0.00782 2.76714 A21 2.49127 -0.00013 0.00864 0.00000 0.01000 2.50127 A22 2.37446 0.00029 -0.00561 0.00000 -0.00561 2.36885 A23 2.89851 -0.00033 0.00520 0.00000 0.00520 2.90371 A24 3.51575 0.00064 0.03986 0.00000 0.04325 3.55901 A25 3.21453 0.00011 0.00802 0.00000 0.00805 3.22258 D1 0.00356 -0.00007 -0.00873 0.00000 -0.00874 -0.00518 D2 3.13107 0.00025 0.00320 0.00000 0.00317 3.13424 D3 -3.13988 -0.00005 0.00018 0.00000 0.00018 -3.13970 D4 -0.01237 0.00027 0.01211 0.00000 0.01209 -0.00028 D5 -0.01171 0.00037 0.02330 0.00000 0.02330 0.01159 D6 3.13166 0.00036 0.01476 0.00000 0.01474 -3.13678 D7 0.01008 -0.00036 -0.01451 0.00000 -0.01453 -0.00445 D8 3.12771 0.00037 0.01580 0.00000 0.01577 -3.13971 D9 -3.11740 -0.00068 -0.02646 0.00000 -0.02646 3.13932 D10 0.00023 0.00005 0.00385 0.00000 0.00384 0.00407 D11 0.23336 -0.00027 -0.02358 0.00000 -0.02354 0.20982 D12 -2.92263 0.00006 -0.01141 0.00000 -0.01137 -2.93400 D13 -0.01507 0.00048 0.02224 0.00000 0.02225 0.00718 D14 3.13605 0.00018 0.00459 0.00000 0.00462 3.14067 D15 -3.13254 -0.00025 -0.00824 0.00000 -0.00826 -3.14079 D16 0.01858 -0.00055 -0.02588 0.00000 -0.02589 -0.00730 D17 0.00708 -0.00017 -0.00775 0.00000 -0.00772 -0.00064 D18 -3.12447 -0.00052 -0.02587 0.00000 -0.02587 3.13285 D19 3.13926 0.00012 0.00967 0.00000 0.00969 -3.13423 D20 0.00771 -0.00022 -0.00846 0.00000 -0.00845 -0.00074 D21 0.00627 -0.00025 -0.01491 0.00000 -0.01488 -0.00861 D22 3.13824 0.00009 0.00249 0.00000 0.00249 3.14073 D23 -0.09607 -0.00027 0.00498 0.00000 0.00486 -0.09121 D24 -0.27902 -0.00004 0.02038 0.00000 0.02072 -0.25831 D25 -2.96175 0.00000 -0.02330 0.00000 -0.02300 -2.98475 D26 -0.03692 0.00019 -0.00232 0.00000 -0.00263 -0.03955 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.515883 0.001800 NO RMS Displacement 0.160842 0.001200 NO Predicted change in Energy=-6.596242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 05:05:00 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 -2.235997 -0.192433 0.499646 2 6 0 -2.372920 -0.092058 1.898673 3 6 0 -1.208212 -0.006116 2.683807 4 6 0 0.047132 -0.029124 2.043404 5 6 0 0.086249 -0.128607 0.639224 6 7 0 -1.030076 -0.204472 -0.130995 7 1 0 -1.282232 0.070488 3.765705 8 1 0 -3.112553 -0.258917 -0.139584 9 1 0 -3.355706 -0.079396 2.358534 10 1 0 0.971501 0.035636 2.611158 11 1 0 1.036253 -0.141141 0.108046 12 47 0 -6.091908 0.151926 5.497333 13 47 0 -7.915329 -0.271879 3.565269 14 47 0 -8.918018 -0.809883 1.039366 15 47 0 -10.808834 -0.411595 3.039234 16 47 0 -13.045773 -0.200547 4.514932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409291 0.000000 3 C 2.421078 1.407254 0.000000 4 C 2.760895 2.425193 1.409445 0.000000 5 C 2.327313 2.763161 2.423006 1.408244 0.000000 6 N 1.360918 2.436272 2.827400 2.432928 1.358372 7 H 3.412614 2.168370 1.087129 2.177946 3.418664 8 H 1.086915 2.174716 3.414961 3.847317 3.294823 9 H 2.173014 1.085127 2.173224 3.417768 3.847792 10 H 3.846887 3.421854 2.181323 1.086736 2.167757 11 H 3.295999 3.851132 3.419123 2.176355 1.088492 12 Ag 6.321670 5.180807 5.638386 7.046292 7.864449 13 Ag 6.454391 5.790352 6.770009 8.110227 8.521005 14 Ag 6.732157 6.640180 7.924098 9.054921 9.038864 15 Ag 8.943773 8.518664 9.615752 10.908253 11.159883 16 Ag 11.531429 10.989376 11.979928 13.325240 13.692199 6 7 8 9 10 6 N 0.000000 7 H 3.914519 0.000000 8 H 2.083206 4.325489 0.000000 9 H 3.409099 2.510356 2.516336 0.000000 10 H 3.403434 2.532490 4.932832 4.336100 0.000000 11 H 2.081074 4.335739 4.157858 4.935364 2.510182 12 Ag 7.578077 5.112549 6.389068 4.170417 7.631205 13 Ag 7.814961 6.644950 6.065704 4.720532 8.943189 14 Ag 7.997242 8.155562 5.949530 5.763083 10.049279 15 Ag 10.281895 9.566416 8.328322 7.491518 11.796591 16 Ag 12.882610 11.790492 10.969813 9.927847 14.147937 11 12 13 14 15 11 H 0.000000 12 Ag 8.940973 0.000000 13 Ag 9.596891 2.690232 0.000000 14 Ag 10.020084 5.365207 2.770383 0.000000 15 Ag 12.205372 5.348757 2.944250 2.780881 0.000000 16 Ag 14.755597 7.031756 5.218085 5.430398 2.688144 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3295754 0.0632005 0.0530990 Leave Link 202 at Mon Jun 2 05:05:02 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 976.1051063306 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 05:05:03 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= 3240 NPrTT= 20363 LenC2= 2853 LenP2D= 11862. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1031 NPtTot= 183482 NUsed= 188155 NTot= 188171 NSgBfM= 177 177 177 177. Leave Link 302 at Mon Jun 2 05:05:11 2008, MaxMem= 62914560 cpu: 7.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 05:05:12 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= 7628.12653126933 Leave Link 401 at Mon Jun 2 05:05:37 2008, MaxMem= 62914560 cpu: 24.5 (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= 188155 LGW= 188154. 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= -977.301390920878 Grad=1.646D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773013909209D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773015839948D+02 DE=-1.93D-04 ILin= 3 X=4.243D-01 Y=-9.773016453972D+02 DE=-2.54D-04 ILin= 4 X=6.000D-01 Y=-9.773017136635D+02 DE=-3.23D-04 ILin= 5 X=8.485D-01 Y=-9.773017730699D+02 DE=-3.82D-04 ILin= 6 X=1.200D+00 Y=-9.773017828188D+02 DE=-3.92D-04 ILin= 7 X=1.697D+00 Y=-9.773016481045D+02 DE=-2.57D-04 An expanding polynomial of degree 7 produced 1.0636 Iteration 2 EE= -977.301789365556 Delta-E= -0.000398444679 Grad=3.264D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.55D-05 Max=2.20D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.49D-05 Max=1.15D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-05 Max=9.86D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-05 Max=6.45D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.17D-05 Max=3.74D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-06 Max=1.25D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.48D-06 Max=5.77D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.29D-06 Max=3.28D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.04D-07 Max=3.67D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.96D-07 Max=1.46D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=4.38D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-07 Max=3.41D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.33D-08 Max=9.49D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.06D-08 Max=3.54D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.84D-09 Max=1.68D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.22D-09 Max=9.62D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 43.55 degrees. ILin= 1 X=0.000D+00 Y=-9.773017893656D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773017991817D+02 DE=-9.82D-06 ILin= 3 X=1.414D+00 Y=-9.773017974968D+02 DE=-8.13D-06 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-9.773017893628D+02 DE= 2.76D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-9.773017663565D+02 DE= 2.30D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-9.773017108129D+02 DE= 7.86D-05 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-9.773015862426D+02 DE= 2.03D-04 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-9.773013180253D+02 DE= 4.71D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-9.773007545976D+02 DE= 1.03D-03 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.772995895686D+02 DE= 2.20D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-9.772972056945D+02 DE= 4.58D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-9.772923629875D+02 DE= 9.43D-03 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-9.772825774920D+02 DE= 1.92D-02 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-9.772628923947D+02 DE= 3.89D-02 Reject polynomial minimum 9.999D-01. ILin=15 X=9.051D+01 Y=-9.772234807030D+02 DE= 7.83D-02 Reject polynomial minimum 9.999D-01. ILin=16 X=1.280D+02 Y=-9.771451032955D+02 DE= 1.57D-01 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.301799181658 Delta-E= -0.000009816102 Grad=1.689D-05 QCNR: CnvC1=1.69D-10 CnvC2=1.69D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.50D-08 Max=1.94D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.95D-08 Max=6.30D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-08 Max=4.69D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.95D-09 Max=3.14D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.05D-09 Max=1.46D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.33D-09 Max=6.12D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.34D-09 Max=4.31D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.09D-10 Max=2.24D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.62D-10 Max=1.19D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-10 Max=3.63D-09 LinEq1: Iter= 10 NonCon= 1 RMS=6.61D-11 Max=1.76D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-11 Max=6.94D-10 Linear equations converged to 1.689D-10 1.689D-09 after 11 iterations. Angle between quadratic step and gradient= 67.73 degrees. ILin= 1 X=0.000D+00 Y=-9.773017991817D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773017991817D+02 DE=-4.62D-11 Iteration 4 EE= -977.301799181705 Delta-E= -0.000000000046 Grad=1.708D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.301799182 a.u. after 4 cycles Convg = 0.1708D-06 51 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 05:27:28 2008, MaxMem= 62914560 cpu: 1305.6 (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= 3240 NPrTT= 20363 LenC2= 2853 LenP2D= 11862. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 05:27:41 2008, MaxMem= 62914560 cpu: 12.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 05:27:41 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 Mon Jun 2 05:28:58 2008, MaxMem= 62914560 cpu: 76.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.72104561D+01 4.67544528D-01-6.40602260D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093168 0.000855563 0.000094978 2 6 0.000299301 0.000005078 -0.000179107 3 6 0.001064059 -0.000683331 0.000035011 4 6 -0.000595496 0.000546378 0.000421716 5 6 -0.000198932 0.000789206 0.000186323 6 7 -0.000932538 -0.001050501 0.000243564 7 1 0.000018364 0.000187557 -0.000039400 8 1 0.000147774 -0.000053636 -0.000237551 9 1 -0.001289091 -0.000170976 -0.000135830 10 1 -0.000017427 -0.000233429 0.000161456 11 1 -0.000434030 -0.000195392 -0.000168239 12 47 0.000280142 -0.000037004 -0.000320702 13 47 0.000519852 0.000029616 -0.000263220 14 47 -0.000420426 0.000107944 0.000277544 15 47 0.000270402 -0.000095063 0.000206744 16 47 0.000194878 -0.000002008 -0.000283287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289091 RMS 0.000465783 Leave Link 716 at Mon Jun 2 05:28:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001372721 RMS 0.000324521 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00004. Iteration 1 RMS(Cart)= 0.04816988 RMS(Int)= 0.08582130 Iteration 2 RMS(Cart)= 0.04653563 RMS(Int)= 0.05172661 Iteration 3 RMS(Cart)= 0.04673046 RMS(Int)= 0.01776433 Iteration 4 RMS(Cart)= 0.02659505 RMS(Int)= 0.00092139 Iteration 5 RMS(Cart)= 0.00004589 RMS(Int)= 0.00092096 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00092096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 -0.00032 0.00103 0.00000 0.00101 2.66419 R2 2.57176 -0.00137 -0.00080 0.00000 -0.00084 2.57092 R3 2.05397 0.00002 -0.00055 0.00000 -0.00055 2.05342 R4 2.65933 0.00041 -0.00329 0.00000 -0.00327 2.65605 R5 2.05059 0.00017 0.00066 0.00000 0.00066 2.05125 R6 2.66346 -0.00095 0.00077 0.00000 0.00081 2.66428 R7 2.05438 -0.00003 -0.00026 0.00000 -0.00026 2.05411 R8 2.66119 0.00017 -0.00045 0.00000 -0.00043 2.66076 R9 2.05363 0.00006 -0.00028 0.00000 -0.00028 2.05336 R10 2.56695 -0.00018 -0.00127 0.00000 -0.00129 2.56566 R11 2.05695 -0.00029 -0.00021 0.00000 -0.00021 2.05674 R12 7.88095 -0.00051 -0.69508 0.00000 -0.69423 7.18672 R13 8.92051 -0.00044 -0.71272 0.00000 -0.71301 8.20750 R14 5.08380 -0.00010 -0.01001 0.00000 -0.01076 5.07304 R15 5.23526 0.00000 -0.00164 0.00000 -0.00165 5.23361 R16 5.56383 -0.00017 0.00438 0.00000 0.00437 5.56819 R17 5.25510 -0.00041 -0.00861 0.00000 -0.00859 5.24651 R18 5.07986 -0.00032 -0.00251 0.00000 -0.00251 5.07735 A1 2.14926 0.00015 0.00333 0.00000 0.00322 2.15249 A2 2.10579 0.00022 -0.00146 0.00000 -0.00144 2.10435 A3 2.02811 -0.00036 -0.00189 0.00000 -0.00187 2.02624 A4 2.06894 0.00011 -0.00118 0.00000 -0.00123 2.06771 A5 2.10543 0.00004 0.00051 0.00000 0.00047 2.10589 A6 2.10882 -0.00015 0.00075 0.00000 0.00072 2.10954 A7 2.07449 -0.00017 -0.00082 0.00000 -0.00105 2.07344 A8 2.09808 0.00011 -0.00009 0.00000 -0.00038 2.09770 A9 2.11061 0.00007 0.00115 0.00000 0.00085 2.11146 A10 2.07025 -0.00026 0.00104 0.00000 0.00098 2.07124 A11 2.11676 -0.00001 -0.00076 0.00000 -0.00087 2.11589 A12 2.09614 0.00027 -0.00026 0.00000 -0.00037 2.09577 A13 2.14897 0.00034 0.00088 0.00000 0.00076 2.14973 A14 2.10789 0.00021 0.00093 0.00000 0.00086 2.10875 A15 2.02629 -0.00055 -0.00180 0.00000 -0.00187 2.02443 A16 2.05439 -0.00016 -0.00320 0.00000 -0.00333 2.05106 A17 2.95517 0.00072 -0.00386 0.00000 -0.00843 2.94674 A18 1.69556 0.00026 0.01120 0.00000 0.01319 1.70875 A19 2.70342 0.00022 0.01060 0.00000 0.01246 2.71588 A20 2.76714 0.00024 -0.00782 0.00000 -0.00974 2.75740 A21 2.50127 -0.00018 0.01000 0.00000 0.01191 2.51318 A22 2.36885 0.00031 -0.00561 0.00000 -0.00560 2.36325 A23 2.90371 -0.00034 0.00520 0.00000 0.00521 2.90892 A24 3.55901 0.00074 0.04326 0.00000 0.04783 3.60684 A25 3.22258 0.00010 0.00805 0.00000 0.00813 3.23071 D1 -0.00518 0.00016 -0.00874 0.00000 -0.00877 -0.01394 D2 3.13424 0.00025 0.00317 0.00000 0.00315 3.13739 D3 -3.13970 -0.00013 0.00018 0.00000 0.00017 -3.13952 D4 -0.00028 -0.00005 0.01209 0.00000 0.01209 0.01181 D5 0.01159 -0.00040 0.02330 0.00000 0.02330 0.03489 D6 -3.13678 -0.00011 0.01474 0.00000 0.01473 -3.12205 D7 -0.00445 0.00015 -0.01453 0.00000 -0.01453 -0.01898 D8 -3.13971 -0.00004 0.01577 0.00000 0.01576 -3.12395 D9 3.13932 0.00006 -0.02646 0.00000 -0.02647 3.11285 D10 0.00407 -0.00012 0.00384 0.00000 0.00382 0.00788 D11 0.20982 -0.00018 -0.02354 0.00000 -0.02358 0.18624 D12 -2.93400 -0.00010 -0.01137 0.00000 -0.01138 -2.94538 D13 0.00718 -0.00021 0.02225 0.00000 0.02226 0.02944 D14 3.14067 0.00002 0.00462 0.00000 0.00465 -3.13786 D15 -3.14079 -0.00003 -0.00826 0.00000 -0.00828 3.13411 D16 -0.00730 0.00020 -0.02589 0.00000 -0.02589 -0.03320 D17 -0.00064 -0.00003 -0.00772 0.00000 -0.00770 -0.00834 D18 3.13285 0.00028 -0.02587 0.00000 -0.02586 3.10699 D19 -3.13423 -0.00026 0.00969 0.00000 0.00971 -3.12452 D20 -0.00074 0.00005 -0.00845 0.00000 -0.00845 -0.00919 D21 -0.00861 0.00033 -0.01488 0.00000 -0.01484 -0.02344 D22 3.14073 0.00003 0.00249 0.00000 0.00250 -3.13995 D23 -0.09121 -0.00033 0.00486 0.00000 0.00472 -0.08649 D24 -0.25831 -0.00006 0.02072 0.00000 0.02094 -0.23736 D25 -2.98475 -0.00004 -0.02300 0.00000 -0.02275 -3.00750 D26 -0.03955 0.00022 -0.00263 0.00000 -0.00287 -0.04242 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.520524 0.001800 NO RMS Displacement 0.161992 0.001200 NO Predicted change in Energy=-6.370736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 05:29:02 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 -2.350260 -0.194625 0.538098 2 6 0 -2.485152 -0.078918 1.936679 3 6 0 -1.319618 0.009377 2.717210 4 6 0 -0.065989 -0.044565 2.074362 5 6 0 -0.030496 -0.148723 0.670653 6 7 0 -1.147850 -0.209543 -0.098202 7 1 0 -1.390740 0.082903 3.799376 8 1 0 -3.228542 -0.263273 -0.098031 9 1 0 -3.467188 -0.067721 2.398998 10 1 0 0.860053 0.016580 2.639503 11 1 0 0.917510 -0.160676 0.136136 12 47 0 -5.816459 0.162359 5.380802 13 47 0 -7.668968 -0.252640 3.482719 14 47 0 -8.689764 -0.776037 0.961962 15 47 0 -10.567081 -0.409751 2.974308 16 47 0 -12.785880 -0.232864 4.479176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409827 0.000000 3 C 2.419167 1.405523 0.000000 4 C 2.756903 2.423321 1.409875 0.000000 5 C 2.324001 2.762794 2.423886 1.408016 0.000000 6 N 1.360474 2.438479 2.829130 2.432628 1.357688 7 H 3.410811 2.166464 1.086990 2.178734 3.419476 8 H 1.086624 2.174088 3.412317 3.843028 3.291123 9 H 2.174070 1.085476 2.172386 3.416735 3.847673 10 H 3.842736 3.419573 2.181067 1.086590 2.167204 11 H 3.292575 3.850552 3.419883 2.176574 1.088379 12 Ag 5.966050 4.797687 5.228738 6.636509 7.467237 13 Ag 6.079704 5.412242 6.400695 7.735117 8.140316 14 Ag 6.380204 6.319276 7.616877 8.725937 8.686846 15 Ag 8.573071 8.154980 9.260526 10.545908 10.788632 16 Ag 11.155077 10.610985 11.603378 12.946591 13.312090 6 7 8 9 10 6 N 0.000000 7 H 3.916074 0.000000 8 H 2.081385 4.322861 0.000000 9 H 3.411077 2.509060 2.516017 0.000000 10 H 3.402622 2.532938 4.928389 4.334739 0.000000 11 H 2.079187 4.336666 4.153927 4.935055 2.510292 12 Ag 7.207891 4.700448 6.074214 3.803047 7.218849 13 Ag 7.439746 6.295157 5.704320 4.343224 8.574829 14 Ag 7.637101 7.878099 5.586721 5.462790 9.728380 15 Ag 9.909707 9.226520 7.957065 7.131370 11.439984 16 Ag 12.505866 11.419766 10.596908 9.549473 13.771642 11 12 13 14 15 11 H 0.000000 12 Ag 8.541499 0.000000 13 Ag 9.216055 2.684536 0.000000 14 Ag 9.662317 5.353747 2.769510 0.000000 15 Ag 11.832713 5.356018 2.946562 2.776332 0.000000 16 Ag 14.375330 7.038606 5.213072 5.426233 2.686818 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3350989 0.0666790 0.0556619 Leave Link 202 at Mon Jun 2 05:29:04 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 989.5981034346 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 05:29:04 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2882 LenP2D= 12023. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1031 NPtTot= 183336 NUsed= 188009 NTot= 188025 NSgBfM= 179 179 179 179. Leave Link 302 at Mon Jun 2 05:29:13 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 05:29:13 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. 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= 7617.97957205789 Leave Link 401 at Mon Jun 2 05:29:39 2008, MaxMem= 62914560 cpu: 25.0 (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= 188009 LGW= 188008. 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= -977.301946153501 Grad=1.813D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773019461535D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773021764114D+02 DE=-2.30D-04 ILin= 3 X=4.243D-01 Y=-9.773022493837D+02 DE=-3.03D-04 ILin= 4 X=6.000D-01 Y=-9.773023301815D+02 DE=-3.84D-04 ILin= 5 X=8.485D-01 Y=-9.773023996521D+02 DE=-4.53D-04 ILin= 6 X=1.200D+00 Y=-9.773024083269D+02 DE=-4.62D-04 ILin= 7 X=1.697D+00 Y=-9.773022415047D+02 DE=-2.95D-04 An expanding polynomial of degree 7 produced 1.0533 Iteration 2 EE= -977.302417463981 Delta-E= -0.000471310480 Grad=3.894D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=7.64D-05 Max=2.71D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.05D-05 Max=1.22D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.50D-05 Max=1.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-05 Max=7.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-05 Max=3.95D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-06 Max=1.59D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.89D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=4.52D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-06 Max=4.48D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.29D-07 Max=1.51D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.56D-07 Max=4.96D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-07 Max=3.70D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.59D-08 Max=9.33D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.10D-08 Max=4.09D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.55D-09 Max=1.74D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.13D-09 Max=9.67D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 43.32 degrees. ILin= 1 X=0.000D+00 Y=-9.773024174640D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773024306015D+02 DE=-1.31D-05 ILin= 3 X=1.414D+00 Y=-9.773024283463D+02 DE=-1.09D-05 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-9.773024174592D+02 DE= 4.82D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-9.773023866660D+02 DE= 3.08D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-9.773023123222D+02 DE= 1.05D-04 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-9.773021455860D+02 DE= 2.72D-04 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-9.773017865747D+02 DE= 6.31D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-9.773010324144D+02 DE= 1.39D-03 Reject polynomial minimum 9.999D-01. ILin=10 X=1.600D+01 Y=-9.772994730087D+02 DE= 2.94D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-9.772962823293D+02 DE= 6.14D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-9.772898016645D+02 DE= 1.26D-02 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-9.772767115380D+02 DE= 2.57D-02 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-9.772504021594D+02 DE= 5.20D-02 Reject polynomial minimum 9.999D-01. ILin=15 X=9.051D+01 Y=-9.771978300625D+02 DE= 1.05D-01 Reject polynomial minimum 9.999D-01. ILin=16 X=1.280D+02 Y=-9.770937078356D+02 DE= 2.09D-01 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.302430601519 Delta-E= -0.000013137538 Grad=1.687D-05 QCNR: CnvC1=1.69D-10 CnvC2=1.69D-09 LinEq1: Iter= 0 NonCon= 1 RMS=7.08D-08 Max=2.75D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-08 Max=8.03D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.32D-08 Max=5.35D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-08 Max=3.67D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.27D-09 Max=1.81D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-09 Max=7.79D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.63D-09 Max=5.66D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.74D-10 Max=2.23D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-10 Max=1.30D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.17D-10 Max=4.29D-09 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-11 Max=2.76D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.47D-11 Max=1.77D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.04D-11 Max=8.65D-10 Linear equations converged to 1.687D-10 1.687D-09 after 12 iterations. Angle between quadratic step and gradient= 68.47 degrees. ILin= 1 X=0.000D+00 Y=-9.773024306015D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773024306016D+02 DE=-5.84D-11 Iteration 4 EE= -977.302430601577 Delta-E= -0.000000000058 Grad=2.030D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.302430602 a.u. after 4 cycles Convg = 0.2030D-06 52 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 05:52:37 2008, MaxMem= 62914560 cpu: 1372.1 (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= 3240 NPrTT= 20363 LenC2= 2882 LenP2D= 12023. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 05:52:50 2008, MaxMem= 62914560 cpu: 12.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 05:52:51 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 Mon Jun 2 05:54:11 2008, MaxMem= 62914560 cpu: 79.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.66677249D+01 4.62650313D-01-6.24585396D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080576 0.002102688 -0.000138677 2 6 -0.000607357 -0.000823731 -0.001266152 3 6 0.002244175 -0.003594098 0.000594137 4 6 -0.000568461 0.002398308 0.000556894 5 6 0.000762261 0.002514269 0.000148265 6 7 -0.001284491 -0.002638674 0.000625838 7 1 0.000000230 0.001077862 0.000045600 8 1 -0.000181204 -0.000032269 -0.000276879 9 1 -0.001222803 0.000435077 -0.000134140 10 1 0.000145607 -0.000624093 0.000230765 11 1 -0.000146998 -0.000815965 0.000033666 12 47 0.000636642 0.000032326 0.000016962 13 47 0.000226346 -0.000040277 -0.000648239 14 47 -0.000269302 0.000075704 0.000077582 15 47 0.000199507 -0.000070490 0.000395709 16 47 0.000146424 0.000003365 -0.000261332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594098 RMS 0.001051813 Leave Link 716 at Mon Jun 2 05:54:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001921324 RMS 0.000534732 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.801 Quartic linear search produced a step of 1.00006. Iteration 1 RMS(Cart)= 0.04830673 RMS(Int)= 0.08576301 Iteration 2 RMS(Cart)= 0.04706447 RMS(Int)= 0.05164004 Iteration 3 RMS(Cart)= 0.04731758 RMS(Int)= 0.01770162 Iteration 4 RMS(Cart)= 0.02701716 RMS(Int)= 0.00121674 Iteration 5 RMS(Cart)= 0.00005664 RMS(Int)= 0.00121617 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00121617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66419 -0.00068 0.00101 0.00000 0.00100 2.66519 R2 2.57092 -0.00075 -0.00084 0.00000 -0.00088 2.57004 R3 2.05342 0.00031 -0.00055 0.00000 -0.00055 2.05287 R4 2.65605 0.00192 -0.00327 0.00000 -0.00325 2.65281 R5 2.05125 0.00002 0.00066 0.00000 0.00065 2.05190 R6 2.66428 -0.00102 0.00081 0.00000 0.00085 2.66513 R7 2.05411 0.00012 -0.00026 0.00000 -0.00026 2.05385 R8 2.66076 0.00013 -0.00043 0.00000 -0.00041 2.66035 R9 2.05336 0.00021 -0.00028 0.00000 -0.00028 2.05308 R10 2.56566 0.00103 -0.00129 0.00000 -0.00132 2.56434 R11 2.05674 -0.00014 -0.00021 0.00000 -0.00021 2.05652 R12 7.18672 -0.00053 -0.69427 0.00000 -0.69308 6.49364 R13 8.20750 -0.00051 -0.71305 0.00000 -0.71333 7.49418 R14 5.07304 0.00040 -0.01076 0.00000 -0.01190 5.06114 R15 5.23361 0.00003 -0.00165 0.00000 -0.00166 5.23196 R16 5.56819 -0.00021 0.00437 0.00000 0.00436 5.57255 R17 5.24651 -0.00017 -0.00860 0.00000 -0.00858 5.23793 R18 5.07735 -0.00027 -0.00251 0.00000 -0.00251 5.07484 A1 2.15249 -0.00070 0.00322 0.00000 0.00312 2.15560 A2 2.10435 0.00048 -0.00144 0.00000 -0.00141 2.10294 A3 2.02624 0.00022 -0.00187 0.00000 -0.00185 2.02439 A4 2.06771 0.00033 -0.00123 0.00000 -0.00128 2.06643 A5 2.10589 0.00009 0.00047 0.00000 0.00041 2.10630 A6 2.10954 -0.00041 0.00072 0.00000 0.00071 2.11025 A7 2.07344 0.00021 -0.00105 0.00000 -0.00128 2.07215 A8 2.09770 -0.00007 -0.00038 0.00000 -0.00067 2.09703 A9 2.11146 -0.00010 0.00085 0.00000 0.00056 2.11202 A10 2.07124 -0.00051 0.00098 0.00000 0.00093 2.07216 A11 2.11589 0.00018 -0.00087 0.00000 -0.00098 2.11491 A12 2.09577 0.00034 -0.00037 0.00000 -0.00048 2.09530 A13 2.14973 0.00006 0.00076 0.00000 0.00064 2.15037 A14 2.10875 0.00009 0.00086 0.00000 0.00079 2.10954 A15 2.02443 -0.00013 -0.00187 0.00000 -0.00194 2.02249 A16 2.05106 0.00065 -0.00333 0.00000 -0.00347 2.04759 A17 2.94674 0.00075 -0.00843 0.00000 -0.01450 2.93225 A18 1.70875 0.00027 0.01320 0.00000 0.01583 1.72458 A19 2.71588 0.00028 0.01246 0.00000 0.01495 2.73082 A20 2.75740 0.00024 -0.00974 0.00000 -0.01231 2.74509 A21 2.51318 -0.00023 0.01191 0.00000 0.01447 2.52764 A22 2.36325 0.00034 -0.00560 0.00000 -0.00560 2.35765 A23 2.90892 -0.00035 0.00521 0.00000 0.00521 2.91413 A24 3.60684 0.00085 0.04784 0.00000 0.05382 3.66066 A25 3.23071 0.00008 0.00813 0.00000 0.00821 3.23892 D1 -0.01394 0.00040 -0.00877 0.00000 -0.00881 -0.02275 D2 3.13739 0.00025 0.00315 0.00000 0.00314 3.14053 D3 -3.13952 -0.00021 0.00017 0.00000 0.00015 -3.13937 D4 0.01181 -0.00036 0.01209 0.00000 0.01210 0.02391 D5 0.03489 -0.00118 0.02330 0.00000 0.02331 0.05820 D6 -3.12205 -0.00059 0.01473 0.00000 0.01472 -3.10733 D7 -0.01898 0.00065 -0.01453 0.00000 -0.01452 -0.03350 D8 -3.12395 -0.00045 0.01576 0.00000 0.01575 -3.10819 D9 3.11285 0.00081 -0.02648 0.00000 -0.02650 3.08635 D10 0.00788 -0.00029 0.00382 0.00000 0.00377 0.01165 D11 0.18624 -0.00009 -0.02358 0.00000 -0.02372 0.16252 D12 -2.94538 -0.00026 -0.01138 0.00000 -0.01146 -2.95684 D13 0.02944 -0.00090 0.02226 0.00000 0.02226 0.05170 D14 -3.13786 -0.00015 0.00465 0.00000 0.00467 -3.13319 D15 3.13411 0.00020 -0.00828 0.00000 -0.00831 3.12580 D16 -0.03320 0.00096 -0.02589 0.00000 -0.02590 -0.05910 D17 -0.00834 0.00011 -0.00770 0.00000 -0.00767 -0.01601 D18 3.10699 0.00108 -0.02586 0.00000 -0.02585 3.08114 D19 -3.12452 -0.00064 0.00971 0.00000 0.00972 -3.11480 D20 -0.00919 0.00033 -0.00845 0.00000 -0.00845 -0.01765 D21 -0.02344 0.00090 -0.01484 0.00000 -0.01479 -0.03824 D22 -3.13995 -0.00003 0.00250 0.00000 0.00251 -3.13743 D23 -0.08649 -0.00039 0.00472 0.00000 0.00455 -0.08194 D24 -0.23736 -0.00009 0.02095 0.00000 0.02100 -0.21636 D25 -3.00750 -0.00007 -0.02275 0.00000 -0.02261 -3.03011 D26 -0.04242 0.00026 -0.00287 0.00000 -0.00301 -0.04543 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.526078 0.001800 NO RMS Displacement 0.163588 0.001200 NO Predicted change in Energy=-5.193220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 05:54:14 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 -2.467659 -0.196263 0.580817 2 6 0 -2.596741 -0.064790 1.979086 3 6 0 -1.428270 0.025314 2.751889 4 6 0 -0.178643 -0.060511 2.103747 5 6 0 -0.150340 -0.169726 0.700479 6 7 0 -1.270470 -0.214989 -0.064170 7 1 0 -1.493858 0.096059 3.834450 8 1 0 -3.349336 -0.266699 -0.049901 9 1 0 -3.576756 -0.054370 2.446490 10 1 0 0.750530 -0.003450 2.663873 11 1 0 0.794339 -0.181858 0.160335 12 47 0 -5.538070 0.173476 5.258855 13 47 0 -7.422164 -0.233308 3.399371 14 47 0 -8.459395 -0.741378 0.883154 15 47 0 -10.324275 -0.408726 2.906615 16 47 0 -12.525316 -0.266897 4.438662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410357 0.000000 3 C 2.417226 1.403804 0.000000 4 C 2.752697 2.421313 1.410327 0.000000 5 C 2.320559 2.762377 2.424753 1.407796 0.000000 6 N 1.360008 2.440585 2.830695 2.432245 1.356992 7 H 3.408793 2.164393 1.086851 2.179366 3.420154 8 H 1.086333 2.173466 3.409661 3.838490 3.287256 9 H 2.175079 1.085820 2.171545 3.415360 3.847362 10 H 3.838365 3.417151 2.180767 1.086444 2.166594 11 H 3.289019 3.849804 3.420390 2.176757 1.088265 12 Ag 5.607868 4.411924 4.816356 6.223578 7.065708 13 Ag 5.700241 5.032923 6.034309 7.360509 7.756771 14 Ag 6.024073 6.002462 7.315511 8.397873 8.330699 15 Ag 8.196395 7.790596 8.907931 10.183305 10.413123 16 Ag 10.772391 10.230687 11.228313 12.567209 12.927625 6 7 8 9 10 6 N 0.000000 7 H 3.917383 0.000000 8 H 2.079558 4.320020 0.000000 9 H 3.412942 2.507493 2.515705 0.000000 10 H 3.401677 2.533265 4.923695 4.333042 0.000000 11 H 2.077242 4.337304 4.149872 4.934494 2.510269 12 Ag 6.833588 4.288423 5.759098 3.436287 6.805273 13 Ag 7.059731 5.953367 5.337277 3.965749 8.208942 14 Ag 7.270155 7.611185 5.216188 5.172636 9.409475 15 Ag 9.530713 8.893365 7.577001 6.772466 11.084877 16 Ag 12.122283 11.053952 10.214979 9.170095 13.396543 11 12 13 14 15 11 H 0.000000 12 Ag 8.137603 0.000000 13 Ag 8.832040 2.678239 0.000000 14 Ag 9.298770 5.340211 2.768633 0.000000 15 Ag 11.455004 5.364676 2.948869 2.771792 0.000000 16 Ag 13.990158 7.048989 5.208014 5.422036 2.685491 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3411940 0.0703756 0.0583748 Leave Link 202 at Mon Jun 2 05:54:16 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1004.7297504080 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 05:54:17 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= 3240 NPrTT= 20363 LenC2= 2918 LenP2D= 12232. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 183044 NUsed= 187712 NTot= 187728 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 05:54:26 2008, MaxMem= 62914560 cpu: 8.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 05:54:28 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= 7606.62157518156 Leave Link 401 at Mon Jun 2 05:54:54 2008, MaxMem= 62914560 cpu: 25.6 (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= 187712 LGW= 187711. 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= -977.302238131922 Grad=2.108D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773022381319D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773025320824D+02 DE=-2.94D-04 ILin= 3 X=4.243D-01 Y=-9.773026248413D+02 DE=-3.87D-04 ILin= 4 X=6.000D-01 Y=-9.773027270302D+02 DE=-4.89D-04 ILin= 5 X=8.485D-01 Y=-9.773028135769D+02 DE=-5.75D-04 ILin= 6 X=1.200D+00 Y=-9.773028200715D+02 DE=-5.82D-04 ILin= 7 X=1.697D+00 Y=-9.773025975696D+02 DE=-3.59D-04 An expanding polynomial of degree 7 produced 1.0411 Iteration 2 EE= -977.302833949491 Delta-E= -0.000595817569 Grad=4.889D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=9.32D-05 Max=3.43D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.61D-05 Max=1.47D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.89D-05 Max=1.14D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-05 Max=8.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-05 Max=4.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.83D-06 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.25D-06 Max=9.01D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.01D-06 Max=6.17D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-06 Max=4.93D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.67D-07 Max=1.49D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.02D-07 Max=5.80D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-07 Max=3.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.85D-08 Max=8.83D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.06D-08 Max=4.50D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.13D-08 Max=2.28D-07 LinEq1: Iter= 15 NonCon= 1 RMS=4.82D-09 Max=1.36D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.71D-09 Max=4.14D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 42.51 degrees. ILin= 1 X=0.000D+00 Y=-9.773028339495D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773028530388D+02 DE=-1.91D-05 ILin= 3 X=1.414D+00 Y=-9.773028497600D+02 DE=-1.58D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -977.302853038831 Delta-E= -0.000019089340 Grad=1.479D-05 QCNR: CnvC1=1.48D-10 CnvC2=1.48D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.03D-07 Max=4.21D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.37D-08 Max=6.19D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.20D-08 Max=2.91D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.54D-09 Max=2.36D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.68D-09 Max=1.54D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-09 Max=1.24D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.08D-09 Max=4.75D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-09 Max=2.38D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.99D-10 Max=1.63D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-10 Max=1.19D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-10 Max=6.16D-09 LinEq1: Iter= 11 NonCon= 1 RMS=8.78D-11 Max=3.26D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.11D-11 Max=1.34D-09 Linear equations converged to 1.479D-10 1.479D-09 after 12 iterations. Angle between quadratic step and gradient= 64.72 degrees. ILin= 1 X=0.000D+00 Y=-9.773028530388D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773028530389D+02 DE=-8.53D-11 Iteration 4 EE= -977.302853038916 Delta-E= -0.000000000085 Grad=2.036D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.302853039 a.u. after 4 cycles Convg = 0.2036D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 06:12:45 2008, MaxMem= 62914560 cpu: 1066.5 (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= 3240 NPrTT= 20363 LenC2= 2918 LenP2D= 12232. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 06:12:59 2008, MaxMem= 62914560 cpu: 13.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 06:12:59 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 Mon Jun 2 06:14:23 2008, MaxMem= 62914560 cpu: 82.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.61249884D+01 4.59211677D-01-6.08022051D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262494 0.003372191 -0.000334501 2 6 -0.001358040 -0.001684305 -0.002601300 3 6 0.003380502 -0.006509706 0.001128435 4 6 -0.000468194 0.004254649 0.000683195 5 6 0.001760061 0.004217729 0.000082045 6 7 -0.001589570 -0.004212789 0.000926036 7 1 -0.000060294 0.001970642 0.000189877 8 1 -0.000531136 -0.000010360 -0.000316112 9 1 -0.001100022 0.001031606 -0.000090758 10 1 0.000322111 -0.001014972 0.000310291 11 1 0.000152924 -0.001440999 0.000226641 12 47 0.000821573 0.000141281 0.000613742 13 47 -0.000180426 -0.000124695 -0.001046616 14 47 -0.000107993 0.000050174 -0.000120473 15 47 0.000127319 -0.000053853 0.000590550 16 47 0.000093680 0.000013407 -0.000241052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509706 RMS 0.001785733 Leave Link 716 at Mon Jun 2 06:14:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426070 RMS 0.000892390 Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 Eigenvalues --- 0.00035 0.00124 0.00201 0.00329 0.00653 Eigenvalues --- 0.01705 0.01961 0.01985 0.02060 0.02132 Eigenvalues --- 0.02382 0.02768 0.03496 0.04334 0.05737 Eigenvalues --- 0.07630 0.08463 0.09478 0.11788 0.14878 Eigenvalues --- 0.15902 0.15997 0.16191 0.16529 0.17702 Eigenvalues --- 0.19766 0.21919 0.22258 0.23727 0.27860 Eigenvalues --- 0.29382 0.35126 0.35229 0.35288 0.35456 Eigenvalues --- 0.35670 0.40566 0.43563 0.45136 0.49079 Eigenvalues --- 0.63168 0.768411000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62067813D-04. Quartic linear search produced a step of 0.27299. Iteration 1 RMS(Cart)= 0.04768057 RMS(Int)= 0.01354168 Iteration 2 RMS(Cart)= 0.02872857 RMS(Int)= 0.00033006 Iteration 3 RMS(Cart)= 0.00007797 RMS(Int)= 0.00032066 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66519 -0.00101 0.00027 -0.00054 -0.00027 2.66492 R2 2.57004 -0.00003 -0.00024 -0.00167 -0.00192 2.56812 R3 2.05287 0.00061 -0.00015 0.00030 0.00015 2.05302 R4 2.65281 0.00343 -0.00089 0.00091 0.00002 2.65283 R5 2.05190 0.00018 0.00018 0.00216 0.00234 2.05424 R6 2.66513 -0.00106 0.00023 -0.00109 -0.00085 2.66428 R7 2.05385 0.00032 -0.00007 0.00034 0.00027 2.05412 R8 2.66035 0.00016 -0.00011 0.00035 0.00024 2.66058 R9 2.05308 0.00038 -0.00008 0.00019 0.00011 2.05319 R10 2.56434 0.00227 -0.00036 0.00030 -0.00006 2.56428 R11 2.05652 0.00004 -0.00006 -0.00057 -0.00063 2.05589 R12 6.49364 -0.00024 -0.18920 -0.02525 -0.21412 6.27952 R13 7.49418 -0.00051 -0.19473 -0.11758 -0.31239 7.18179 R14 5.06114 0.00092 -0.00325 -0.00354 -0.00710 5.05404 R15 5.23196 0.00004 -0.00045 -0.00086 -0.00134 5.23061 R16 5.57255 -0.00026 0.00119 -0.01269 -0.01150 5.56106 R17 5.23793 0.00008 -0.00234 -0.01390 -0.01622 5.22171 R18 5.07484 -0.00021 -0.00068 -0.00596 -0.00665 5.06819 A1 2.15560 -0.00151 0.00085 0.00058 0.00139 2.15700 A2 2.10294 0.00073 -0.00039 0.00134 0.00095 2.10389 A3 2.02439 0.00081 -0.00050 -0.00167 -0.00218 2.02221 A4 2.06643 0.00052 -0.00035 0.00014 -0.00022 2.06621 A5 2.10630 0.00022 0.00011 0.00103 0.00113 2.10743 A6 2.11025 -0.00073 0.00019 -0.00122 -0.00104 2.10921 A7 2.07215 0.00064 -0.00035 0.00033 -0.00005 2.07211 A8 2.09703 -0.00033 -0.00018 -0.00083 -0.00106 2.09597 A9 2.11202 -0.00020 0.00015 0.00104 0.00116 2.11318 A10 2.07216 -0.00076 0.00025 -0.00079 -0.00055 2.07161 A11 2.11491 0.00040 -0.00027 0.00022 -0.00007 2.11484 A12 2.09530 0.00041 -0.00013 0.00099 0.00084 2.09614 A13 2.15037 -0.00022 0.00017 0.00106 0.00120 2.15157 A14 2.10954 -0.00002 0.00021 0.00193 0.00212 2.11166 A15 2.02249 0.00030 -0.00053 -0.00248 -0.00302 2.01946 A16 2.04759 0.00147 -0.00095 -0.00024 -0.00121 2.04638 A17 2.93225 0.00065 -0.00396 0.00315 -0.00237 2.92988 A18 1.72458 0.00025 0.00432 -0.00534 -0.00026 1.72432 A19 2.73082 0.00032 0.00408 -0.00566 -0.00095 2.72987 A20 2.74509 0.00026 -0.00336 0.00750 0.00346 2.74855 A21 2.52764 -0.00030 0.00395 -0.00607 -0.00144 2.52620 A22 2.35765 0.00037 -0.00153 0.00136 -0.00028 2.35738 A23 2.91413 -0.00036 0.00142 -0.00213 -0.00081 2.91332 A24 3.66066 0.00085 0.01469 0.01255 0.02882 3.68949 A25 3.23892 0.00005 0.00224 0.00068 0.00292 3.24184 D1 -0.02275 0.00065 -0.00240 0.00805 0.00565 -0.01710 D2 3.14053 0.00026 0.00086 0.01052 0.01138 -3.13127 D3 -3.13937 -0.00029 0.00004 -0.00423 -0.00419 3.13962 D4 0.02391 -0.00067 0.00330 -0.00176 0.00154 0.02545 D5 0.05820 -0.00196 0.00636 -0.01817 -0.01180 0.04640 D6 -3.10733 -0.00106 0.00402 -0.00636 -0.00235 -3.10968 D7 -0.03350 0.00116 -0.00396 0.00637 0.00240 -0.03110 D8 -3.10819 -0.00086 0.00430 -0.00281 0.00149 -3.10671 D9 3.08635 0.00156 -0.00723 0.00392 -0.00330 3.08304 D10 0.01165 -0.00046 0.00103 -0.00526 -0.00422 0.00743 D11 0.16252 0.00000 -0.00648 -0.02090 -0.02735 0.13516 D12 -2.95684 -0.00041 -0.00313 -0.01838 -0.02149 -2.97833 D13 0.05170 -0.00160 0.00608 -0.00998 -0.00390 0.04780 D14 -3.13319 -0.00032 0.00128 0.00123 0.00251 -3.13069 D15 3.12580 0.00043 -0.00227 -0.00080 -0.00306 3.12274 D16 -0.05910 0.00172 -0.00707 0.01041 0.00334 -0.05575 D17 -0.01601 0.00024 -0.00209 -0.00044 -0.00253 -0.01854 D18 3.08114 0.00187 -0.00706 0.01389 0.00684 3.08799 D19 -3.11480 -0.00103 0.00265 -0.01150 -0.00885 -3.12365 D20 -0.01765 0.00061 -0.00231 0.00283 0.00053 -0.01712 D21 -0.03824 0.00146 -0.00404 0.01422 0.01018 -0.02806 D22 -3.13743 -0.00009 0.00069 0.00045 0.00114 -3.13629 D23 -0.08194 -0.00045 0.00124 0.00952 0.01071 -0.07123 D24 -0.21636 -0.00010 0.00573 0.02831 0.03418 -0.18218 D25 -3.03011 -0.00008 -0.00617 -0.00757 -0.01362 -3.04373 D26 -0.04543 0.00030 -0.00082 0.01656 0.01563 -0.02981 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.223266 0.001800 NO RMS Displacement 0.071344 0.001200 NO Predicted change in Energy=-1.703321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 06:14:27 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 -2.518638 -0.201428 0.595229 2 6 0 -2.646212 -0.063372 1.992859 3 6 0 -1.476729 0.030094 2.763753 4 6 0 -0.228363 -0.056097 2.114209 5 6 0 -0.202909 -0.173863 0.711453 6 7 0 -1.323706 -0.229977 -0.051442 7 1 0 -1.542036 0.104518 3.846225 8 1 0 -3.400401 -0.278625 -0.034716 9 1 0 -3.626115 -0.055725 2.463420 10 1 0 0.701565 0.001182 2.673173 11 1 0 0.739343 -0.193201 0.167961 12 47 0 -5.437081 0.168306 5.240541 13 47 0 -7.312045 -0.223374 3.374006 14 47 0 -8.349303 -0.704513 0.853293 15 47 0 -10.206625 -0.411841 2.878144 16 47 0 -12.407168 -0.280200 4.405644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410214 0.000000 3 C 2.416955 1.403818 0.000000 4 C 2.752050 2.420903 1.409878 0.000000 5 C 2.318808 2.761148 2.424078 1.407921 0.000000 6 N 1.358993 2.440481 2.831321 2.433116 1.356961 7 H 3.408274 2.163876 1.086991 2.179774 3.420169 8 H 1.086414 2.173981 3.409875 3.837866 3.285072 9 H 2.176665 1.087058 2.171963 3.415650 3.847295 10 H 3.837787 3.416812 2.180368 1.086502 2.167270 11 H 3.285889 3.848258 3.420376 2.177874 1.087932 12 Ag 5.498448 4.288364 4.673111 6.079067 6.930099 13 Ag 5.540653 4.868590 5.872611 7.196778 7.591538 14 Ag 5.858015 5.851061 7.170897 8.243786 8.164891 15 Ag 8.022537 7.620039 8.741822 10.013783 10.238433 16 Ag 10.597570 10.057078 11.057422 12.394523 12.751561 6 7 8 9 10 6 N 0.000000 7 H 3.918082 0.000000 8 H 2.077332 4.319956 0.000000 9 H 3.414086 2.506235 2.518196 0.000000 10 H 3.402747 2.533865 4.923116 4.333133 0.000000 11 H 2.075009 4.338543 4.145582 4.934091 2.513026 12 Ag 6.714430 4.137579 5.672402 3.322979 6.655996 13 Ag 6.898836 5.798578 5.188776 3.800441 8.047331 14 Ag 7.099489 7.480044 5.045946 5.032091 9.258951 15 Ag 9.355308 8.733780 7.404538 6.603175 10.917930 16 Ag 11.946183 10.886325 10.041845 8.996084 13.225714 11 12 13 14 15 11 H 0.000000 12 Ag 8.000623 0.000000 13 Ag 8.666284 2.674482 0.000000 14 Ag 9.128779 5.337677 2.767922 0.000000 15 Ag 11.278612 5.354067 2.942786 2.763209 0.000000 16 Ag 13.812903 7.034226 5.198826 5.409761 2.681973 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3415418 0.0723023 0.0596936 Leave Link 202 at Mon Jun 2 06:14:29 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1012.1577914540 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 06:14:30 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2937 LenP2D= 12334. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 183044 NUsed= 187712 NTot= 187728 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 06:14:39 2008, MaxMem= 62914560 cpu: 8.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 06:14:39 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= 7600.54485515209 Leave Link 401 at Mon Jun 2 06:15:06 2008, MaxMem= 62914560 cpu: 25.8 (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= 187712 LGW= 187711. 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= -977.302937853206 Grad=1.059D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773029378532D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773030161006D+02 DE=-7.82D-05 ILin= 3 X=4.243D-01 Y=-9.773030407362D+02 DE=-1.03D-04 ILin= 4 X=6.000D-01 Y=-9.773030678010D+02 DE=-1.30D-04 ILin= 5 X=8.485D-01 Y=-9.773030905267D+02 DE=-1.53D-04 ILin= 6 X=1.200D+00 Y=-9.773030915685D+02 DE=-1.54D-04 ILin= 7 X=1.697D+00 Y=-9.773030308539D+02 DE=-9.30D-05 An expanding polynomial of degree 7 produced 1.0343 Iteration 2 EE= -977.303095616426 Delta-E= -0.000157763220 Grad=2.858D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.14D-05 Max=2.16D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.02D-05 Max=7.48D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-05 Max=7.43D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.26D-05 Max=3.34D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.27D-06 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.03D-06 Max=9.76D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=3.67D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.48D-07 Max=2.38D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.52D-07 Max=6.80D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.51D-07 Max=2.27D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.87D-08 Max=1.39D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.38D-08 Max=5.61D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.36D-08 Max=3.84D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.98D-09 Max=1.30D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.82D-09 Max=8.72D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.81 degrees. ILin= 1 X=0.000D+00 Y=-9.773030956164D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773031018366D+02 DE=-6.22D-06 ILin= 3 X=1.414D+00 Y=-9.773031007693D+02 DE=-5.15D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773030956162D+02 DE= 2.66D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773030810409D+02 DE= 1.46D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773030458532D+02 DE= 4.98D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773029669398D+02 DE= 1.29D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773027970402D+02 DE= 2.99D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.773024401756D+02 DE= 6.55D-04 An expanding polynomial of degree 9 produced 1.0000 Iteration 3 EE= -977.303101836563 Delta-E= -0.000006220137 Grad=1.883D-05 QCNR: CnvC1=1.88D-10 CnvC2=1.88D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.87D-08 Max=1.33D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-08 Max=4.39D-07 LinEq1: Iter= 2 NonCon= 1 RMS=6.10D-09 Max=2.86D-07 LinEq1: Iter= 3 NonCon= 1 RMS=3.94D-09 Max=1.20D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.03D-09 Max=7.27D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-09 Max=5.28D-08 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-10 Max=2.84D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.52D-10 Max=1.28D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.56D-10 Max=6.15D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-10 Max=2.28D-09 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-11 Max=1.80D-09 Linear equations converged to 1.883D-10 1.883D-09 after 10 iterations. Angle between quadratic step and gradient= 59.52 degrees. ILin= 1 X=0.000D+00 Y=-9.773031018366D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773031018366D+02 DE=-4.89D-11 Iteration 4 EE= -977.303101836612 Delta-E= -0.000000000049 Grad=1.803D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.303101837 a.u. after 4 cycles Convg = 0.1803D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8917 Leave Link 508 at Mon Jun 2 06:34:57 2008, MaxMem= 62914560 cpu: 1186.4 (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= 3240 NPrTT= 20363 LenC2= 2937 LenP2D= 12334. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 06:35:13 2008, MaxMem= 62914560 cpu: 14.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 06:35:13 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 Mon Jun 2 06:36:38 2008, MaxMem= 62914560 cpu: 84.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.59011191D+01 4.63743377D-01-6.02521169D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002380084 0.002321631 -0.000422531 2 6 -0.001901645 -0.001758199 -0.002250338 3 6 0.002918246 -0.006231465 0.001297291 4 6 -0.000193030 0.004069557 0.000323289 5 6 0.002090476 0.003289164 -0.000106799 6 7 -0.000883247 -0.002971841 0.001002018 7 1 -0.000035309 0.001901678 0.000143214 8 1 -0.000714690 0.000108787 -0.000081711 9 1 -0.000342207 0.001324649 -0.000527147 10 1 0.000337635 -0.000787397 0.000191848 11 1 0.000567716 -0.001278730 0.000423143 12 47 0.000880964 0.000172258 0.000992184 13 47 -0.000301305 -0.000161191 -0.001138268 14 47 0.000270397 -0.000028119 -0.000554280 15 47 -0.000159026 0.000029700 0.000760758 16 47 -0.000154889 -0.000000484 -0.000052671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006231465 RMS 0.001632956 Leave Link 716 at Mon Jun 2 06:36:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426499 RMS 0.000908903 Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 Trust test= 1.46D+00 RLast= 3.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00125 0.00196 0.00324 0.00480 Eigenvalues --- 0.01758 0.01961 0.01989 0.02077 0.02158 Eigenvalues --- 0.02466 0.02817 0.03425 0.04083 0.04523 Eigenvalues --- 0.07227 0.08394 0.08706 0.09961 0.14449 Eigenvalues --- 0.15927 0.15990 0.16238 0.16628 0.17668 Eigenvalues --- 0.19343 0.21840 0.22244 0.23467 0.27171 Eigenvalues --- 0.27919 0.35127 0.35179 0.35282 0.35372 Eigenvalues --- 0.35885 0.40578 0.43462 0.45094 0.47657 Eigenvalues --- 0.63932 0.664421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03269023D-04. Quartic linear search produced a step of 1.30876. Iteration 1 RMS(Cart)= 0.00633995 RMS(Int)= 0.06089777 Iteration 2 RMS(Cart)= 0.00052362 RMS(Int)= 0.06060551 Iteration 3 RMS(Cart)= 0.00051538 RMS(Int)= 0.06031739 Iteration 4 RMS(Cart)= 0.00050746 RMS(Int)= 0.06003328 Iteration 5 RMS(Cart)= 0.00049984 RMS(Int)= 0.05975302 Iteration 6 RMS(Cart)= 0.00049251 RMS(Int)= 0.05947648 Iteration 7 RMS(Cart)= 0.00048545 RMS(Int)= 0.05920353 Iteration 8 RMS(Cart)= 0.00047865 RMS(Int)= 0.05893405 Iteration 9 RMS(Cart)= 0.00047209 RMS(Int)= 0.05866793 Iteration 10 RMS(Cart)= 0.00046576 RMS(Int)= 0.05840505 Iteration 11 RMS(Cart)= 0.00045964 RMS(Int)= 0.05814532 Iteration 12 RMS(Cart)= 0.00045374 RMS(Int)= 0.05788863 Iteration 13 RMS(Cart)= 0.00044803 RMS(Int)= 0.05763490 Iteration 14 RMS(Cart)= 0.00044251 RMS(Int)= 0.05738403 Iteration 15 RMS(Cart)= 0.00043717 RMS(Int)= 0.05713593 Iteration 16 RMS(Cart)= 0.00043200 RMS(Int)= 0.05689053 Iteration 17 RMS(Cart)= 0.00042699 RMS(Int)= 0.05664774 Iteration 18 RMS(Cart)= 0.00042214 RMS(Int)= 0.05640750 Iteration 19 RMS(Cart)= 0.00041743 RMS(Int)= 0.05616973 Iteration 20 RMS(Cart)= 0.00041287 RMS(Int)= 0.05593437 Iteration 21 RMS(Cart)= 0.00040845 RMS(Int)= 0.05570134 Iteration 22 RMS(Cart)= 0.00040415 RMS(Int)= 0.05547059 Iteration 23 RMS(Cart)= 0.00039998 RMS(Int)= 0.05524205 Iteration 24 RMS(Cart)= 0.00039593 RMS(Int)= 0.05501567 Iteration 25 RMS(Cart)= 0.00039199 RMS(Int)= 0.05479140 Iteration 26 RMS(Cart)= 0.00038817 RMS(Int)= 0.05456917 Iteration 27 RMS(Cart)= 0.00038445 RMS(Int)= 0.05434894 Iteration 28 RMS(Cart)= 0.00038083 RMS(Int)= 0.05413065 Iteration 29 RMS(Cart)= 0.00037731 RMS(Int)= 0.05391427 Iteration 30 RMS(Cart)= 0.00037389 RMS(Int)= 0.05369974 Iteration 31 RMS(Cart)= 0.00037056 RMS(Int)= 0.05348701 Iteration 32 RMS(Cart)= 0.00036731 RMS(Int)= 0.05327606 Iteration 33 RMS(Cart)= 0.00036415 RMS(Int)= 0.05306683 Iteration 34 RMS(Cart)= 0.00036107 RMS(Int)= 0.05285928 Iteration 35 RMS(Cart)= 0.00035807 RMS(Int)= 0.05265339 Iteration 36 RMS(Cart)= 0.00035514 RMS(Int)= 0.05244910 Iteration 37 RMS(Cart)= 0.00035229 RMS(Int)= 0.05224638 Iteration 38 RMS(Cart)= 0.00034951 RMS(Int)= 0.05204521 Iteration 39 RMS(Cart)= 0.00034679 RMS(Int)= 0.05184554 Iteration 40 RMS(Cart)= 0.00034414 RMS(Int)= 0.05164734 Iteration 41 RMS(Cart)= 0.00034156 RMS(Int)= 0.05145058 Iteration 42 RMS(Cart)= 0.00033904 RMS(Int)= 0.05125524 Iteration 43 RMS(Cart)= 0.00033657 RMS(Int)= 0.05106128 Iteration 44 RMS(Cart)= 0.00033417 RMS(Int)= 0.05086866 Iteration 45 RMS(Cart)= 0.00033182 RMS(Int)= 0.05067738 Iteration 46 RMS(Cart)= 0.00032952 RMS(Int)= 0.05048738 Iteration 47 RMS(Cart)= 0.00032728 RMS(Int)= 0.05029867 Iteration 48 RMS(Cart)= 0.00032508 RMS(Int)= 0.05011119 Iteration 49 RMS(Cart)= 0.00032294 RMS(Int)= 0.04992494 Iteration 50 RMS(Cart)= 0.00032085 RMS(Int)= 0.04973989 Iteration 51 RMS(Cart)= 0.00031880 RMS(Int)= 0.04955600 Iteration 52 RMS(Cart)= 0.00031679 RMS(Int)= 0.04937327 Iteration 53 RMS(Cart)= 0.00031483 RMS(Int)= 0.04919167 Iteration 54 RMS(Cart)= 0.00031291 RMS(Int)= 0.04901118 Iteration 55 RMS(Cart)= 0.00031103 RMS(Int)= 0.04883177 Iteration 56 RMS(Cart)= 0.00030920 RMS(Int)= 0.04865343 Iteration 57 RMS(Cart)= 0.00030740 RMS(Int)= 0.04847614 Iteration 58 RMS(Cart)= 0.00030564 RMS(Int)= 0.04829987 Iteration 59 RMS(Cart)= 0.00030391 RMS(Int)= 0.04812462 Iteration 60 RMS(Cart)= 0.00030222 RMS(Int)= 0.04795035 Iteration 61 RMS(Cart)= 0.00030057 RMS(Int)= 0.04777706 Iteration 62 RMS(Cart)= 0.00029895 RMS(Int)= 0.04760472 Iteration 63 RMS(Cart)= 0.00029736 RMS(Int)= 0.04743333 Iteration 64 RMS(Cart)= 0.00029581 RMS(Int)= 0.04726285 Iteration 65 RMS(Cart)= 0.00029428 RMS(Int)= 0.04709328 Iteration 66 RMS(Cart)= 0.00029279 RMS(Int)= 0.04692461 Iteration 67 RMS(Cart)= 0.00029132 RMS(Int)= 0.04675680 Iteration 68 RMS(Cart)= 0.00028988 RMS(Int)= 0.04658986 Iteration 69 RMS(Cart)= 0.00028848 RMS(Int)= 0.04642377 Iteration 70 RMS(Cart)= 0.00028709 RMS(Int)= 0.04625851 Iteration 71 RMS(Cart)= 0.00028574 RMS(Int)= 0.04609406 Iteration 72 RMS(Cart)= 0.00028441 RMS(Int)= 0.04593043 Iteration 73 RMS(Cart)= 0.00028311 RMS(Int)= 0.04576758 Iteration 74 RMS(Cart)= 0.00028183 RMS(Int)= 0.04560551 Iteration 75 RMS(Cart)= 0.00028057 RMS(Int)= 0.04544421 Iteration 76 RMS(Cart)= 0.00027934 RMS(Int)= 0.04528367 Iteration 77 RMS(Cart)= 0.00027813 RMS(Int)= 0.04512386 Iteration 78 RMS(Cart)= 0.00027694 RMS(Int)= 0.04496479 Iteration 79 RMS(Cart)= 0.00027578 RMS(Int)= 0.04480644 Iteration 80 RMS(Cart)= 0.00027463 RMS(Int)= 0.04464879 Iteration 81 RMS(Cart)= 0.00027351 RMS(Int)= 0.04449184 Iteration 82 RMS(Cart)= 0.00027241 RMS(Int)= 0.04433558 Iteration 83 RMS(Cart)= 0.00027132 RMS(Int)= 0.04417999 Iteration 84 RMS(Cart)= 0.00027026 RMS(Int)= 0.04402507 Iteration 85 RMS(Cart)= 0.00026921 RMS(Int)= 0.04387081 Iteration 86 RMS(Cart)= 0.00026819 RMS(Int)= 0.04371719 Iteration 87 RMS(Cart)= 0.00026718 RMS(Int)= 0.04356420 Iteration 88 RMS(Cart)= 0.00026619 RMS(Int)= 0.04341185 Iteration 89 RMS(Cart)= 0.00026521 RMS(Int)= 0.04326011 Iteration 90 RMS(Cart)= 0.00026426 RMS(Int)= 0.04310898 Iteration 91 RMS(Cart)= 0.00026331 RMS(Int)= 0.04295845 Iteration 92 RMS(Cart)= 0.00026239 RMS(Int)= 0.04280851 Iteration 93 RMS(Cart)= 0.00026148 RMS(Int)= 0.04265915 Iteration 94 RMS(Cart)= 0.00026059 RMS(Int)= 0.04251037 Iteration 95 RMS(Cart)= 0.00025971 RMS(Int)= 0.04236215 Iteration 96 RMS(Cart)= 0.00025884 RMS(Int)= 0.04221450 Iteration 97 RMS(Cart)= 0.00025799 RMS(Int)= 0.04206739 Iteration 98 RMS(Cart)= 0.00025716 RMS(Int)= 0.04192082 Iteration 99 RMS(Cart)= 0.00025634 RMS(Int)= 0.04177479 Iteration100 RMS(Cart)= 0.00025553 RMS(Int)= 0.04162929 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00615589 RMS(Int)= 0.06009721 Iteration 2 RMS(Cart)= 0.00050834 RMS(Int)= 0.05980594 Iteration 3 RMS(Cart)= 0.00050010 RMS(Int)= 0.05951901 Iteration 4 RMS(Cart)= 0.00049222 RMS(Int)= 0.05923624 Iteration 5 RMS(Cart)= 0.00048466 RMS(Int)= 0.05895747 Iteration 6 RMS(Cart)= 0.00047742 RMS(Int)= 0.05868253 Iteration 7 RMS(Cart)= 0.00047047 RMS(Int)= 0.05841129 Iteration 8 RMS(Cart)= 0.00046380 RMS(Int)= 0.05814360 Iteration 9 RMS(Cart)= 0.00045738 RMS(Int)= 0.05787934 Iteration 10 RMS(Cart)= 0.00045120 RMS(Int)= 0.05761840 Iteration 11 RMS(Cart)= 0.00044525 RMS(Int)= 0.05736064 Iteration 12 RMS(Cart)= 0.00043952 RMS(Int)= 0.05710598 Iteration 13 RMS(Cart)= 0.00043398 RMS(Int)= 0.05685430 Iteration 14 RMS(Cart)= 0.00042864 RMS(Int)= 0.05660551 Iteration 15 RMS(Cart)= 0.00042348 RMS(Int)= 0.05635952 Iteration 16 RMS(Cart)= 0.00041850 RMS(Int)= 0.05611624 Iteration 17 RMS(Cart)= 0.00041368 RMS(Int)= 0.05587559 Iteration 18 RMS(Cart)= 0.00040901 RMS(Int)= 0.05563749 Iteration 19 RMS(Cart)= 0.00040450 RMS(Int)= 0.05540186 Iteration 20 RMS(Cart)= 0.00040012 RMS(Int)= 0.05516864 Iteration 21 RMS(Cart)= 0.00039588 RMS(Int)= 0.05493776 Iteration 22 RMS(Cart)= 0.00039177 RMS(Int)= 0.05470915 Iteration 23 RMS(Cart)= 0.00038779 RMS(Int)= 0.05448274 Iteration 24 RMS(Cart)= 0.00038392 RMS(Int)= 0.05425848 Iteration 25 RMS(Cart)= 0.00038016 RMS(Int)= 0.05403632 Iteration 26 RMS(Cart)= 0.00037652 RMS(Int)= 0.05381619 Iteration 27 RMS(Cart)= 0.00037297 RMS(Int)= 0.05359805 Iteration 28 RMS(Cart)= 0.00036953 RMS(Int)= 0.05338184 Iteration 29 RMS(Cart)= 0.00036618 RMS(Int)= 0.05316751 Iteration 30 RMS(Cart)= 0.00036293 RMS(Int)= 0.05295502 Iteration 31 RMS(Cart)= 0.00035976 RMS(Int)= 0.05274433 Iteration 32 RMS(Cart)= 0.00035668 RMS(Int)= 0.05253538 Iteration 33 RMS(Cart)= 0.00035368 RMS(Int)= 0.05232814 Iteration 34 RMS(Cart)= 0.00035075 RMS(Int)= 0.05212257 Iteration 35 RMS(Cart)= 0.00034791 RMS(Int)= 0.05191863 Iteration 36 RMS(Cart)= 0.00034513 RMS(Int)= 0.05171628 Iteration 37 RMS(Cart)= 0.00034243 RMS(Int)= 0.05151549 Iteration 38 RMS(Cart)= 0.00033979 RMS(Int)= 0.05131621 Iteration 39 RMS(Cart)= 0.00033722 RMS(Int)= 0.05111842 Iteration 40 RMS(Cart)= 0.00033471 RMS(Int)= 0.05092209 Iteration 41 RMS(Cart)= 0.00033227 RMS(Int)= 0.05072718 Iteration 42 RMS(Cart)= 0.00032988 RMS(Int)= 0.05053365 Iteration 43 RMS(Cart)= 0.00032755 RMS(Int)= 0.05034150 Iteration 44 RMS(Cart)= 0.00032528 RMS(Int)= 0.05015067 Iteration 45 RMS(Cart)= 0.00032305 RMS(Int)= 0.04996115 Iteration 46 RMS(Cart)= 0.00032088 RMS(Int)= 0.04977291 Iteration 47 RMS(Cart)= 0.00031876 RMS(Int)= 0.04958592 Iteration 48 RMS(Cart)= 0.00031669 RMS(Int)= 0.04940016 Iteration 49 RMS(Cart)= 0.00031467 RMS(Int)= 0.04921560 Iteration 50 RMS(Cart)= 0.00031269 RMS(Int)= 0.04903222 Iteration 51 RMS(Cart)= 0.00031075 RMS(Int)= 0.04884999 Iteration 52 RMS(Cart)= 0.00030886 RMS(Int)= 0.04866890 Iteration 53 RMS(Cart)= 0.00030701 RMS(Int)= 0.04848892 Iteration 54 RMS(Cart)= 0.00030520 RMS(Int)= 0.04831004 Iteration 55 RMS(Cart)= 0.00030343 RMS(Int)= 0.04813222 Iteration 56 RMS(Cart)= 0.00030169 RMS(Int)= 0.04795545 Iteration 57 RMS(Cart)= 0.00030000 RMS(Int)= 0.04777971 Iteration 58 RMS(Cart)= 0.00029833 RMS(Int)= 0.04760498 Iteration 59 RMS(Cart)= 0.00029671 RMS(Int)= 0.04743124 Iteration 60 RMS(Cart)= 0.00029511 RMS(Int)= 0.04725848 Iteration 61 RMS(Cart)= 0.00029355 RMS(Int)= 0.04708668 Iteration 62 RMS(Cart)= 0.00029203 RMS(Int)= 0.04691582 Iteration 63 RMS(Cart)= 0.00029053 RMS(Int)= 0.04674588 Iteration 64 RMS(Cart)= 0.00028906 RMS(Int)= 0.04657684 Iteration 65 RMS(Cart)= 0.00028762 RMS(Int)= 0.04640870 Iteration 66 RMS(Cart)= 0.00028621 RMS(Int)= 0.04624144 Iteration 67 RMS(Cart)= 0.00028483 RMS(Int)= 0.04607503 Iteration 68 RMS(Cart)= 0.00028348 RMS(Int)= 0.04590948 Iteration 69 RMS(Cart)= 0.00028215 RMS(Int)= 0.04574475 Iteration 70 RMS(Cart)= 0.00028085 RMS(Int)= 0.04558085 Iteration 71 RMS(Cart)= 0.00027957 RMS(Int)= 0.04541775 Iteration 72 RMS(Cart)= 0.00027832 RMS(Int)= 0.04525544 Iteration 73 RMS(Cart)= 0.00027709 RMS(Int)= 0.04509391 Iteration 74 RMS(Cart)= 0.00027588 RMS(Int)= 0.04493314 Iteration 75 RMS(Cart)= 0.00027470 RMS(Int)= 0.04477313 Iteration 76 RMS(Cart)= 0.00027354 RMS(Int)= 0.04461386 Iteration 77 RMS(Cart)= 0.00027240 RMS(Int)= 0.04445532 Iteration 78 RMS(Cart)= 0.00027128 RMS(Int)= 0.04429750 Iteration 79 RMS(Cart)= 0.00027018 RMS(Int)= 0.04414038 Iteration 80 RMS(Cart)= 0.00026911 RMS(Int)= 0.04398397 Iteration 81 RMS(Cart)= 0.00026805 RMS(Int)= 0.04382823 Iteration 82 RMS(Cart)= 0.00026701 RMS(Int)= 0.04367318 Iteration 83 RMS(Cart)= 0.00026599 RMS(Int)= 0.04351878 Iteration 84 RMS(Cart)= 0.00026499 RMS(Int)= 0.04336504 Iteration 85 RMS(Cart)= 0.00026400 RMS(Int)= 0.04321195 Iteration 86 RMS(Cart)= 0.00026303 RMS(Int)= 0.04305949 Iteration 87 RMS(Cart)= 0.00026208 RMS(Int)= 0.04290765 Iteration 88 RMS(Cart)= 0.00026115 RMS(Int)= 0.04275644 Iteration 89 RMS(Cart)= 0.00026023 RMS(Int)= 0.04260583 Iteration 90 RMS(Cart)= 0.00025933 RMS(Int)= 0.04245581 Iteration 91 RMS(Cart)= 0.00025844 RMS(Int)= 0.04230639 Iteration 92 RMS(Cart)= 0.00025757 RMS(Int)= 0.04215755 Iteration 93 RMS(Cart)= 0.00025672 RMS(Int)= 0.04200928 Iteration 94 RMS(Cart)= 0.00025587 RMS(Int)= 0.04186158 Iteration 95 RMS(Cart)= 0.00025505 RMS(Int)= 0.04171443 Iteration 96 RMS(Cart)= 0.00025423 RMS(Int)= 0.04156783 Iteration 97 RMS(Cart)= 0.00025343 RMS(Int)= 0.04142178 Iteration 98 RMS(Cart)= 0.00025265 RMS(Int)= 0.04127625 Iteration 99 RMS(Cart)= 0.00025187 RMS(Int)= 0.04113126 Iteration100 RMS(Cart)= 0.00025111 RMS(Int)= 0.04098678 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00598833 RMS(Int)= 0.05937438 Iteration 2 RMS(Cart)= 0.00050868 RMS(Int)= 0.05907473 Iteration 3 RMS(Cart)= 0.00049891 RMS(Int)= 0.05878051 Iteration 4 RMS(Cart)= 0.00048975 RMS(Int)= 0.05849138 Iteration 5 RMS(Cart)= 0.00048113 RMS(Int)= 0.05820706 Iteration 6 RMS(Cart)= 0.00047299 RMS(Int)= 0.05792728 Iteration 7 RMS(Cart)= 0.00046528 RMS(Int)= 0.05765182 Iteration 8 RMS(Cart)= 0.00045797 RMS(Int)= 0.05738045 Iteration 9 RMS(Cart)= 0.00045101 RMS(Int)= 0.05711299 Iteration 10 RMS(Cart)= 0.00044439 RMS(Int)= 0.05684926 Iteration 11 RMS(Cart)= 0.00043806 RMS(Int)= 0.05658910 Iteration 12 RMS(Cart)= 0.00043201 RMS(Int)= 0.05633236 Iteration 13 RMS(Cart)= 0.00042622 RMS(Int)= 0.05607889 Iteration 14 RMS(Cart)= 0.00042067 RMS(Int)= 0.05582858 Iteration 15 RMS(Cart)= 0.00041534 RMS(Int)= 0.05558130 Iteration 16 RMS(Cart)= 0.00041022 RMS(Int)= 0.05533694 Iteration 17 RMS(Cart)= 0.00040529 RMS(Int)= 0.05509540 Iteration 18 RMS(Cart)= 0.00040055 RMS(Int)= 0.05485658 Iteration 19 RMS(Cart)= 0.00039597 RMS(Int)= 0.05462039 Iteration 20 RMS(Cart)= 0.00039156 RMS(Int)= 0.05438674 Iteration 21 RMS(Cart)= 0.00038730 RMS(Int)= 0.05415556 Iteration 22 RMS(Cart)= 0.00038319 RMS(Int)= 0.05392675 Iteration 23 RMS(Cart)= 0.00037921 RMS(Int)= 0.05370025 Iteration 24 RMS(Cart)= 0.00037536 RMS(Int)= 0.05347600 Iteration 25 RMS(Cart)= 0.00037163 RMS(Int)= 0.05325391 Iteration 26 RMS(Cart)= 0.00036802 RMS(Int)= 0.05303394 Iteration 27 RMS(Cart)= 0.00036452 RMS(Int)= 0.05281603 Iteration 28 RMS(Cart)= 0.00036113 RMS(Int)= 0.05260010 Iteration 29 RMS(Cart)= 0.00035784 RMS(Int)= 0.05238612 Iteration 30 RMS(Cart)= 0.00035464 RMS(Int)= 0.05217403 Iteration 31 RMS(Cart)= 0.00035154 RMS(Int)= 0.05196377 Iteration 32 RMS(Cart)= 0.00034852 RMS(Int)= 0.05175531 Iteration 33 RMS(Cart)= 0.00034560 RMS(Int)= 0.05154859 Iteration 34 RMS(Cart)= 0.00034275 RMS(Int)= 0.05134357 Iteration 35 RMS(Cart)= 0.00033997 RMS(Int)= 0.05114022 Iteration 36 RMS(Cart)= 0.00033728 RMS(Int)= 0.05093848 Iteration 37 RMS(Cart)= 0.00033465 RMS(Int)= 0.05073832 Iteration 38 RMS(Cart)= 0.00033210 RMS(Int)= 0.05053971 Iteration 39 RMS(Cart)= 0.00032961 RMS(Int)= 0.05034260 Iteration 40 RMS(Cart)= 0.00032718 RMS(Int)= 0.05014697 Iteration 41 RMS(Cart)= 0.00032482 RMS(Int)= 0.04995277 Iteration 42 RMS(Cart)= 0.00032251 RMS(Int)= 0.04975999 Iteration 43 RMS(Cart)= 0.00032026 RMS(Int)= 0.04956857 Iteration 44 RMS(Cart)= 0.00031807 RMS(Int)= 0.04937851 Iteration 45 RMS(Cart)= 0.00031593 RMS(Int)= 0.04918976 Iteration 46 RMS(Cart)= 0.00031384 RMS(Int)= 0.04900229 Iteration 47 RMS(Cart)= 0.00031180 RMS(Int)= 0.04881609 Iteration 48 RMS(Cart)= 0.00030981 RMS(Int)= 0.04863113 Iteration 49 RMS(Cart)= 0.00030787 RMS(Int)= 0.04844737 Iteration 50 RMS(Cart)= 0.00030596 RMS(Int)= 0.04826479 Iteration 51 RMS(Cart)= 0.00030411 RMS(Int)= 0.04808338 Iteration 52 RMS(Cart)= 0.00030229 RMS(Int)= 0.04790311 Iteration 53 RMS(Cart)= 0.00030052 RMS(Int)= 0.04772395 Iteration 54 RMS(Cart)= 0.00029878 RMS(Int)= 0.04754588 Iteration 55 RMS(Cart)= 0.00029709 RMS(Int)= 0.04736889 Iteration 56 RMS(Cart)= 0.00029543 RMS(Int)= 0.04719294 Iteration 57 RMS(Cart)= 0.00029380 RMS(Int)= 0.04701803 Iteration 58 RMS(Cart)= 0.00029222 RMS(Int)= 0.04684413 Iteration 59 RMS(Cart)= 0.00029066 RMS(Int)= 0.04667122 Iteration 60 RMS(Cart)= 0.00028914 RMS(Int)= 0.04649929 Iteration 61 RMS(Cart)= 0.00028765 RMS(Int)= 0.04632831 Iteration 62 RMS(Cart)= 0.00028619 RMS(Int)= 0.04615828 Iteration 63 RMS(Cart)= 0.00028476 RMS(Int)= 0.04598916 Iteration 64 RMS(Cart)= 0.00028336 RMS(Int)= 0.04582096 Iteration 65 RMS(Cart)= 0.00028199 RMS(Int)= 0.04565364 Iteration 66 RMS(Cart)= 0.00028064 RMS(Int)= 0.04548720 Iteration 67 RMS(Cart)= 0.00027933 RMS(Int)= 0.04532161 Iteration 68 RMS(Cart)= 0.00027804 RMS(Int)= 0.04515688 Iteration 69 RMS(Cart)= 0.00027677 RMS(Int)= 0.04499297 Iteration 70 RMS(Cart)= 0.00027553 RMS(Int)= 0.04482988 Iteration 71 RMS(Cart)= 0.00027432 RMS(Int)= 0.04466759 Iteration 72 RMS(Cart)= 0.00027312 RMS(Int)= 0.04450608 Iteration 73 RMS(Cart)= 0.00027195 RMS(Int)= 0.04434536 Iteration 74 RMS(Cart)= 0.00027080 RMS(Int)= 0.04418540 Iteration 75 RMS(Cart)= 0.00026968 RMS(Int)= 0.04402619 Iteration 76 RMS(Cart)= 0.00026857 RMS(Int)= 0.04386771 Iteration 77 RMS(Cart)= 0.00026749 RMS(Int)= 0.04370997 Iteration 78 RMS(Cart)= 0.00026643 RMS(Int)= 0.04355294 Iteration 79 RMS(Cart)= 0.00026538 RMS(Int)= 0.04339661 Iteration 80 RMS(Cart)= 0.00026436 RMS(Int)= 0.04324098 Iteration 81 RMS(Cart)= 0.00026335 RMS(Int)= 0.04308602 Iteration 82 RMS(Cart)= 0.00026236 RMS(Int)= 0.04293174 Iteration 83 RMS(Cart)= 0.00026139 RMS(Int)= 0.04277812 Iteration 84 RMS(Cart)= 0.00026044 RMS(Int)= 0.04262516 Iteration 85 RMS(Cart)= 0.00025951 RMS(Int)= 0.04247283 Iteration 86 RMS(Cart)= 0.00025859 RMS(Int)= 0.04232113 Iteration 87 RMS(Cart)= 0.00025768 RMS(Int)= 0.04217006 Iteration 88 RMS(Cart)= 0.00025680 RMS(Int)= 0.04201960 Iteration 89 RMS(Cart)= 0.00025593 RMS(Int)= 0.04186974 Iteration 90 RMS(Cart)= 0.00025507 RMS(Int)= 0.04172048 Iteration 91 RMS(Cart)= 0.00025423 RMS(Int)= 0.04157180 Iteration 92 RMS(Cart)= 0.00025340 RMS(Int)= 0.04142370 Iteration 93 RMS(Cart)= 0.00025259 RMS(Int)= 0.04127617 Iteration 94 RMS(Cart)= 0.00025179 RMS(Int)= 0.04112920 Iteration 95 RMS(Cart)= 0.00025100 RMS(Int)= 0.04098279 Iteration 96 RMS(Cart)= 0.00025023 RMS(Int)= 0.04083692 Iteration 97 RMS(Cart)= 0.00024947 RMS(Int)= 0.04069159 Iteration 98 RMS(Cart)= 0.00024873 RMS(Int)= 0.04054679 Iteration 99 RMS(Cart)= 0.00024799 RMS(Int)= 0.04040251 Iteration100 RMS(Cart)= 0.00024727 RMS(Int)= 0.04025875 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00809748 RMS(Int)= 0.05739309 Iteration 2 RMS(Cart)= 0.00050142 RMS(Int)= 0.05708807 Iteration 3 RMS(Cart)= 0.00048618 RMS(Int)= 0.05679214 Iteration 4 RMS(Cart)= 0.00047308 RMS(Int)= 0.05650401 Iteration 5 RMS(Cart)= 0.00046160 RMS(Int)= 0.05622272 Iteration 6 RMS(Cart)= 0.00045137 RMS(Int)= 0.05594754 Iteration 7 RMS(Cart)= 0.00044216 RMS(Int)= 0.05567785 Iteration 8 RMS(Cart)= 0.00043376 RMS(Int)= 0.05541318 Iteration 9 RMS(Cart)= 0.00042605 RMS(Int)= 0.05515313 Iteration 10 RMS(Cart)= 0.00041892 RMS(Int)= 0.05489736 Iteration 11 RMS(Cart)= 0.00041228 RMS(Int)= 0.05464557 Iteration 12 RMS(Cart)= 0.00040608 RMS(Int)= 0.05439751 Iteration 13 RMS(Cart)= 0.00040025 RMS(Int)= 0.05415296 Iteration 14 RMS(Cart)= 0.00039475 RMS(Int)= 0.05391174 Iteration 15 RMS(Cart)= 0.00038955 RMS(Int)= 0.05367366 Iteration 16 RMS(Cart)= 0.00038462 RMS(Int)= 0.05343857 Iteration 17 RMS(Cart)= 0.00037993 RMS(Int)= 0.05320634 Iteration 18 RMS(Cart)= 0.00037545 RMS(Int)= 0.05297683 Iteration 19 RMS(Cart)= 0.00037118 RMS(Int)= 0.05274992 Iteration 20 RMS(Cart)= 0.00036709 RMS(Int)= 0.05252553 Iteration 21 RMS(Cart)= 0.00036317 RMS(Int)= 0.05230354 Iteration 22 RMS(Cart)= 0.00035940 RMS(Int)= 0.05208386 Iteration 23 RMS(Cart)= 0.00035578 RMS(Int)= 0.05186642 Iteration 24 RMS(Cart)= 0.00035230 RMS(Int)= 0.05165113 Iteration 25 RMS(Cart)= 0.00034894 RMS(Int)= 0.05143792 Iteration 26 RMS(Cart)= 0.00034570 RMS(Int)= 0.05122672 Iteration 27 RMS(Cart)= 0.00034257 RMS(Int)= 0.05101747 Iteration 28 RMS(Cart)= 0.00033954 RMS(Int)= 0.05081011 Iteration 29 RMS(Cart)= 0.00033662 RMS(Int)= 0.05060458 Iteration 30 RMS(Cart)= 0.00033379 RMS(Int)= 0.05040082 Iteration 31 RMS(Cart)= 0.00033104 RMS(Int)= 0.05019880 Iteration 32 RMS(Cart)= 0.00032838 RMS(Int)= 0.04999845 Iteration 33 RMS(Cart)= 0.00032580 RMS(Int)= 0.04979973 Iteration 34 RMS(Cart)= 0.00032330 RMS(Int)= 0.04960260 Iteration 35 RMS(Cart)= 0.00032087 RMS(Int)= 0.04940702 Iteration 36 RMS(Cart)= 0.00031850 RMS(Int)= 0.04921294 Iteration 37 RMS(Cart)= 0.00031621 RMS(Int)= 0.04902033 Iteration 38 RMS(Cart)= 0.00031397 RMS(Int)= 0.04882916 Iteration 39 RMS(Cart)= 0.00031180 RMS(Int)= 0.04863938 Iteration 40 RMS(Cart)= 0.00030968 RMS(Int)= 0.04845096 Iteration 41 RMS(Cart)= 0.00030762 RMS(Int)= 0.04826388 Iteration 42 RMS(Cart)= 0.00030561 RMS(Int)= 0.04807810 Iteration 43 RMS(Cart)= 0.00030365 RMS(Int)= 0.04789359 Iteration 44 RMS(Cart)= 0.00030174 RMS(Int)= 0.04771032 Iteration 45 RMS(Cart)= 0.00029988 RMS(Int)= 0.04752827 Iteration 46 RMS(Cart)= 0.00029807 RMS(Int)= 0.04734741 Iteration 47 RMS(Cart)= 0.00029630 RMS(Int)= 0.04716771 Iteration 48 RMS(Cart)= 0.00029457 RMS(Int)= 0.04698915 Iteration 49 RMS(Cart)= 0.00029288 RMS(Int)= 0.04681170 Iteration 50 RMS(Cart)= 0.00029123 RMS(Int)= 0.04663535 Iteration 51 RMS(Cart)= 0.00028962 RMS(Int)= 0.04646007 Iteration 52 RMS(Cart)= 0.00028804 RMS(Int)= 0.04628583 Iteration 53 RMS(Cart)= 0.00028650 RMS(Int)= 0.04611262 Iteration 54 RMS(Cart)= 0.00028500 RMS(Int)= 0.04594042 Iteration 55 RMS(Cart)= 0.00028352 RMS(Int)= 0.04576921 Iteration 56 RMS(Cart)= 0.00028208 RMS(Int)= 0.04559896 Iteration 57 RMS(Cart)= 0.00028068 RMS(Int)= 0.04542966 Iteration 58 RMS(Cart)= 0.00027930 RMS(Int)= 0.04526130 Iteration 59 RMS(Cart)= 0.00027795 RMS(Int)= 0.04509385 Iteration 60 RMS(Cart)= 0.00027663 RMS(Int)= 0.04492730 Iteration 61 RMS(Cart)= 0.00027533 RMS(Int)= 0.04476163 Iteration 62 RMS(Cart)= 0.00027407 RMS(Int)= 0.04459683 Iteration 63 RMS(Cart)= 0.00027283 RMS(Int)= 0.04443288 Iteration 64 RMS(Cart)= 0.00027161 RMS(Int)= 0.04426976 Iteration 65 RMS(Cart)= 0.00027042 RMS(Int)= 0.04410747 Iteration 66 RMS(Cart)= 0.00026925 RMS(Int)= 0.04394598 Iteration 67 RMS(Cart)= 0.00026811 RMS(Int)= 0.04378528 Iteration 68 RMS(Cart)= 0.00026699 RMS(Int)= 0.04362536 Iteration 69 RMS(Cart)= 0.00026589 RMS(Int)= 0.04346621 Iteration 70 RMS(Cart)= 0.00026481 RMS(Int)= 0.04330781 Iteration 71 RMS(Cart)= 0.00026376 RMS(Int)= 0.04315015 Iteration 72 RMS(Cart)= 0.00026272 RMS(Int)= 0.04299322 Iteration 73 RMS(Cart)= 0.00026170 RMS(Int)= 0.04283700 Iteration 74 RMS(Cart)= 0.00026070 RMS(Int)= 0.04268149 Iteration 75 RMS(Cart)= 0.00025973 RMS(Int)= 0.04252668 Iteration 76 RMS(Cart)= 0.00025876 RMS(Int)= 0.04237254 Iteration 77 RMS(Cart)= 0.00025782 RMS(Int)= 0.04221908 Iteration 78 RMS(Cart)= 0.00025690 RMS(Int)= 0.04206628 Iteration 79 RMS(Cart)= 0.00025599 RMS(Int)= 0.04191413 Iteration 80 RMS(Cart)= 0.00025509 RMS(Int)= 0.04176262 Iteration 81 RMS(Cart)= 0.00025422 RMS(Int)= 0.04161174 Iteration 82 RMS(Cart)= 0.00025336 RMS(Int)= 0.04146148 Iteration 83 RMS(Cart)= 0.00025251 RMS(Int)= 0.04131184 Iteration 84 RMS(Cart)= 0.00025168 RMS(Int)= 0.04116279 Iteration 85 RMS(Cart)= 0.00025087 RMS(Int)= 0.04101435 Iteration 86 RMS(Cart)= 0.00025007 RMS(Int)= 0.04086648 Iteration 87 RMS(Cart)= 0.00024928 RMS(Int)= 0.04071919 Iteration 88 RMS(Cart)= 0.00024851 RMS(Int)= 0.04057247 Iteration 89 RMS(Cart)= 0.00024775 RMS(Int)= 0.04042631 Iteration 90 RMS(Cart)= 0.00024700 RMS(Int)= 0.04028070 Iteration 91 RMS(Cart)= 0.00024626 RMS(Int)= 0.04013564 Iteration 92 RMS(Cart)= 0.00024554 RMS(Int)= 0.03999111 Iteration 93 RMS(Cart)= 0.00024483 RMS(Int)= 0.03984711 Iteration 94 RMS(Cart)= 0.00024413 RMS(Int)= 0.03970363 Iteration 95 RMS(Cart)= 0.00024345 RMS(Int)= 0.03956066 Iteration 96 RMS(Cart)= 0.00024277 RMS(Int)= 0.03941820 Iteration 97 RMS(Cart)= 0.00024211 RMS(Int)= 0.03927624 Iteration 98 RMS(Cart)= 0.00024146 RMS(Int)= 0.03913477 Iteration 99 RMS(Cart)= 0.00024081 RMS(Int)= 0.03899379 Iteration100 RMS(Cart)= 0.00024018 RMS(Int)= 0.03885329 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04393126 RMS(Int)= 0.03610578 Iteration 2 RMS(Cart)= 0.00048217 RMS(Int)= 0.03585409 Iteration 3 RMS(Cart)= 0.00047914 RMS(Int)= 0.03560430 Iteration 4 RMS(Cart)= 0.00047618 RMS(Int)= 0.03535638 Iteration 5 RMS(Cart)= 0.00047327 RMS(Int)= 0.03511028 Iteration 6 RMS(Cart)= 0.00047042 RMS(Int)= 0.03486596 Iteration 7 RMS(Cart)= 0.00046763 RMS(Int)= 0.03462338 Iteration 8 RMS(Cart)= 0.00046490 RMS(Int)= 0.03438251 Iteration 9 RMS(Cart)= 0.00046222 RMS(Int)= 0.03414331 Iteration 10 RMS(Cart)= 0.00045959 RMS(Int)= 0.03390575 Iteration 11 RMS(Cart)= 0.00045701 RMS(Int)= 0.03366980 Iteration 12 RMS(Cart)= 0.00045447 RMS(Int)= 0.03343542 Iteration 13 RMS(Cart)= 0.00045199 RMS(Int)= 0.03320258 Iteration 14 RMS(Cart)= 0.00044954 RMS(Int)= 0.03297126 Iteration 15 RMS(Cart)= 0.00044714 RMS(Int)= 0.03274142 Iteration 16 RMS(Cart)= 0.00044479 RMS(Int)= 0.03251304 Iteration 17 RMS(Cart)= 0.00044247 RMS(Int)= 0.03228610 Iteration 18 RMS(Cart)= 0.00044019 RMS(Int)= 0.03206056 Iteration 19 RMS(Cart)= 0.00043795 RMS(Int)= 0.03183640 Iteration 20 RMS(Cart)= 0.00043574 RMS(Int)= 0.03161359 Iteration 21 RMS(Cart)= 0.00043358 RMS(Int)= 0.03139212 Iteration 22 RMS(Cart)= 0.00043144 RMS(Int)= 0.03117196 Iteration 23 RMS(Cart)= 0.00042934 RMS(Int)= 0.03095308 Iteration 24 RMS(Cart)= 0.00042727 RMS(Int)= 0.03073548 Iteration 25 RMS(Cart)= 0.00042524 RMS(Int)= 0.03051912 Iteration 26 RMS(Cart)= 0.00042323 RMS(Int)= 0.03030398 Iteration 27 RMS(Cart)= 0.00042126 RMS(Int)= 0.03009004 Iteration 28 RMS(Cart)= 0.00041931 RMS(Int)= 0.02987730 Iteration 29 RMS(Cart)= 0.00041739 RMS(Int)= 0.02966572 Iteration 30 RMS(Cart)= 0.00041551 RMS(Int)= 0.02945528 Iteration 31 RMS(Cart)= 0.00041364 RMS(Int)= 0.02924598 Iteration 32 RMS(Cart)= 0.00041181 RMS(Int)= 0.02903779 Iteration 33 RMS(Cart)= 0.00041000 RMS(Int)= 0.02883070 Iteration 34 RMS(Cart)= 0.00040821 RMS(Int)= 0.02862469 Iteration 35 RMS(Cart)= 0.00040645 RMS(Int)= 0.02841974 Iteration 36 RMS(Cart)= 0.00040471 RMS(Int)= 0.02821584 Iteration 37 RMS(Cart)= 0.00040300 RMS(Int)= 0.02801297 Iteration 38 RMS(Cart)= 0.00040131 RMS(Int)= 0.02781112 Iteration 39 RMS(Cart)= 0.00039964 RMS(Int)= 0.02761027 Iteration 40 RMS(Cart)= 0.00039800 RMS(Int)= 0.02741041 Iteration 41 RMS(Cart)= 0.00039637 RMS(Int)= 0.02721153 Iteration 42 RMS(Cart)= 0.00039477 RMS(Int)= 0.02701361 Iteration 43 RMS(Cart)= 0.00039319 RMS(Int)= 0.02681663 Iteration 44 RMS(Cart)= 0.00039162 RMS(Int)= 0.02662059 Iteration 45 RMS(Cart)= 0.00039008 RMS(Int)= 0.02642547 Iteration 46 RMS(Cart)= 0.00038855 RMS(Int)= 0.02623126 Iteration 47 RMS(Cart)= 0.00038705 RMS(Int)= 0.02603795 Iteration 48 RMS(Cart)= 0.00038556 RMS(Int)= 0.02584553 Iteration 49 RMS(Cart)= 0.00038409 RMS(Int)= 0.02565398 Iteration 50 RMS(Cart)= 0.00038264 RMS(Int)= 0.02546329 Iteration 51 RMS(Cart)= 0.00038120 RMS(Int)= 0.02527345 Iteration 52 RMS(Cart)= 0.00037978 RMS(Int)= 0.02508446 Iteration 53 RMS(Cart)= 0.00037838 RMS(Int)= 0.02489629 Iteration 54 RMS(Cart)= 0.00037700 RMS(Int)= 0.02470895 Iteration 55 RMS(Cart)= 0.00037445 RMS(Int)= 0.02452297 Iteration 56 RMS(Cart)= 0.00036723 RMS(Int)= 0.02434058 Iteration 57 RMS(Cart)= 0.00036025 RMS(Int)= 0.02416165 Iteration 58 RMS(Cart)= 0.00035348 RMS(Int)= 0.02398609 Iteration 59 RMS(Cart)= 0.00034692 RMS(Int)= 0.02381378 Iteration 60 RMS(Cart)= 0.00034056 RMS(Int)= 0.02364463 Iteration 61 RMS(Cart)= 0.00033439 RMS(Int)= 0.02347855 Iteration 62 RMS(Cart)= 0.00032840 RMS(Int)= 0.02331544 Iteration 63 RMS(Cart)= 0.00032258 RMS(Int)= 0.02315522 Iteration 64 RMS(Cart)= 0.00031694 RMS(Int)= 0.02299780 Iteration 65 RMS(Cart)= 0.00031145 RMS(Int)= 0.02284310 Iteration 66 RMS(Cart)= 0.00030612 RMS(Int)= 0.02269105 Iteration 67 RMS(Cart)= 0.00030094 RMS(Int)= 0.02254157 Iteration 68 RMS(Cart)= 0.00029591 RMS(Int)= 0.02239459 Iteration 69 RMS(Cart)= 0.00029101 RMS(Int)= 0.02225005 Iteration 70 RMS(Cart)= 0.00028624 RMS(Int)= 0.02210787 Iteration 71 RMS(Cart)= 0.00028160 RMS(Int)= 0.02196800 Iteration 72 RMS(Cart)= 0.00027708 RMS(Int)= 0.02183037 Iteration 73 RMS(Cart)= 0.00027268 RMS(Int)= 0.02169492 Iteration 74 RMS(Cart)= 0.00026840 RMS(Int)= 0.02156161 Iteration 75 RMS(Cart)= 0.00026422 RMS(Int)= 0.02143036 Iteration 76 RMS(Cart)= 0.00026015 RMS(Int)= 0.02130114 Iteration 77 RMS(Cart)= 0.00025618 RMS(Int)= 0.02117389 Iteration 78 RMS(Cart)= 0.00025232 RMS(Int)= 0.02104856 Iteration 79 RMS(Cart)= 0.00024854 RMS(Int)= 0.02092510 Iteration 80 RMS(Cart)= 0.00024486 RMS(Int)= 0.02080347 Iteration 81 RMS(Cart)= 0.00024127 RMS(Int)= 0.02068363 Iteration 82 RMS(Cart)= 0.00023776 RMS(Int)= 0.02056552 Iteration 83 RMS(Cart)= 0.00023434 RMS(Int)= 0.02044912 Iteration 84 RMS(Cart)= 0.00023099 RMS(Int)= 0.02033438 Iteration 85 RMS(Cart)= 0.00022773 RMS(Int)= 0.02022126 Iteration 86 RMS(Cart)= 0.00022454 RMS(Int)= 0.02010972 Iteration 87 RMS(Cart)= 0.00022142 RMS(Int)= 0.01999973 Iteration 88 RMS(Cart)= 0.00021837 RMS(Int)= 0.01989126 Iteration 89 RMS(Cart)= 0.00021539 RMS(Int)= 0.01978426 Iteration 90 RMS(Cart)= 0.00021248 RMS(Int)= 0.01967872 Iteration 91 RMS(Cart)= 0.00020963 RMS(Int)= 0.01957458 Iteration 92 RMS(Cart)= 0.00020684 RMS(Int)= 0.01947184 Iteration 93 RMS(Cart)= 0.00020412 RMS(Int)= 0.01937044 Iteration 94 RMS(Cart)= 0.00020145 RMS(Int)= 0.01927037 Iteration 95 RMS(Cart)= 0.00019883 RMS(Int)= 0.01917160 Iteration 96 RMS(Cart)= 0.00019628 RMS(Int)= 0.01907410 Iteration 97 RMS(Cart)= 0.00019377 RMS(Int)= 0.01897784 Iteration 98 RMS(Cart)= 0.00019132 RMS(Int)= 0.01888280 Iteration 99 RMS(Cart)= 0.00018892 RMS(Int)= 0.01878895 Iteration100 RMS(Cart)= 0.00018657 RMS(Int)= 0.01869627 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.05177562 RMS(Int)= 0.03115993 Iteration 2 RMS(Cart)= 0.00089985 RMS(Int)= 0.03072239 Iteration 3 RMS(Cart)= 0.00088627 RMS(Int)= 0.03029204 Iteration 4 RMS(Cart)= 0.00087325 RMS(Int)= 0.02986858 Iteration 5 RMS(Cart)= 0.00086073 RMS(Int)= 0.02945175 Iteration 6 RMS(Cart)= 0.00084867 RMS(Int)= 0.02904127 Iteration 7 RMS(Cart)= 0.00083705 RMS(Int)= 0.02863690 Iteration 8 RMS(Cart)= 0.00082583 RMS(Int)= 0.02823842 Iteration 9 RMS(Cart)= 0.00081499 RMS(Int)= 0.02784561 Iteration 10 RMS(Cart)= 0.00080451 RMS(Int)= 0.02745829 Iteration 11 RMS(Cart)= 0.00079437 RMS(Int)= 0.02707625 Iteration 12 RMS(Cart)= 0.00078454 RMS(Int)= 0.02669933 Iteration 13 RMS(Cart)= 0.00077501 RMS(Int)= 0.02632737 Iteration 14 RMS(Cart)= 0.00076577 RMS(Int)= 0.02596020 Iteration 15 RMS(Cart)= 0.00075679 RMS(Int)= 0.02559767 Iteration 16 RMS(Cart)= 0.00074807 RMS(Int)= 0.02523966 Iteration 17 RMS(Cart)= 0.00073958 RMS(Int)= 0.02488602 Iteration 18 RMS(Cart)= 0.00073133 RMS(Int)= 0.02453663 Iteration 19 RMS(Cart)= 0.00071349 RMS(Int)= 0.02419587 Iteration 20 RMS(Cart)= 0.00069048 RMS(Int)= 0.02386610 Iteration 21 RMS(Cart)= 0.00066865 RMS(Int)= 0.02354675 Iteration 22 RMS(Cart)= 0.00064791 RMS(Int)= 0.02323730 Iteration 23 RMS(Cart)= 0.00062820 RMS(Int)= 0.02293727 Iteration 24 RMS(Cart)= 0.00060943 RMS(Int)= 0.02264619 Iteration 25 RMS(Cart)= 0.00059156 RMS(Int)= 0.02236364 Iteration 26 RMS(Cart)= 0.00057451 RMS(Int)= 0.02208923 Iteration 27 RMS(Cart)= 0.00055825 RMS(Int)= 0.02182259 Iteration 28 RMS(Cart)= 0.00054271 RMS(Int)= 0.02156336 Iteration 29 RMS(Cart)= 0.00052785 RMS(Int)= 0.02131122 Iteration 30 RMS(Cart)= 0.00051363 RMS(Int)= 0.02106587 Iteration 31 RMS(Cart)= 0.00050002 RMS(Int)= 0.02082701 Iteration 32 RMS(Cart)= 0.00048697 RMS(Int)= 0.02059438 Iteration 33 RMS(Cart)= 0.00047446 RMS(Int)= 0.02036772 Iteration 34 RMS(Cart)= 0.00046245 RMS(Int)= 0.02014679 Iteration 35 RMS(Cart)= 0.00045091 RMS(Int)= 0.01993136 Iteration 36 RMS(Cart)= 0.00043982 RMS(Int)= 0.01972121 Iteration 37 RMS(Cart)= 0.00042916 RMS(Int)= 0.01951615 Iteration 38 RMS(Cart)= 0.00041890 RMS(Int)= 0.01931598 Iteration 39 RMS(Cart)= 0.00040901 RMS(Int)= 0.01912052 Iteration 40 RMS(Cart)= 0.00039948 RMS(Int)= 0.01892959 Iteration 41 RMS(Cart)= 0.00039029 RMS(Int)= 0.01874304 Iteration 42 RMS(Cart)= 0.00038142 RMS(Int)= 0.01856070 Iteration 43 RMS(Cart)= 0.00037285 RMS(Int)= 0.01838243 Iteration 44 RMS(Cart)= 0.00036456 RMS(Int)= 0.01820809 Iteration 45 RMS(Cart)= 0.00035655 RMS(Int)= 0.01803755 Iteration 46 RMS(Cart)= 0.00034878 RMS(Int)= 0.01787067 Iteration 47 RMS(Cart)= 0.00034125 RMS(Int)= 0.01770733 Iteration 48 RMS(Cart)= 0.00033392 RMS(Int)= 0.01754742 Iteration 49 RMS(Cart)= 0.00032679 RMS(Int)= 0.01739080 Iteration 50 RMS(Cart)= 0.00031982 RMS(Int)= 0.01723735 Iteration 51 RMS(Cart)= 0.00031304 RMS(Int)= 0.01708686 Iteration 52 RMS(Cart)= 0.00030615 RMS(Int)= 0.01693905 Iteration 53 RMS(Cart)= 0.00029915 RMS(Int)= 0.01679247 Iteration 54 RMS(Cart)= 0.00029100 RMS(Int)= 0.37608401 Iteration 55 RMS(Cart)= 0.03737433 RMS(Int)= 0.37538118 Iteration 56 RMS(Cart)= 0.00115418 RMS(Int)= 0.35365716 Iteration 57 RMS(Cart)= 0.00028995 RMS(Int)= 0.32985167 Iteration 58 RMS(Cart)= 0.00036526 RMS(Int)= 0.30696161 Iteration 59 RMS(Cart)= 0.00036715 RMS(Int)= 0.28682330 Iteration 60 RMS(Cart)= 0.00025562 RMS(Int)= 0.27425464 Iteration 61 RMS(Cart)= 0.00009719 RMS(Int)= 0.27017910 Iteration 62 RMS(Cart)= 0.00006292 RMS(Int)= 0.26751896 Iteration 63 RMS(Cart)= 0.00005139 RMS(Int)= 0.26532439 Iteration 64 RMS(Cart)= 0.00004644 RMS(Int)= 0.26330022 Iteration 65 RMS(Cart)= 0.00004365 RMS(Int)= 0.26135893 Iteration 66 RMS(Cart)= 0.00004186 RMS(Int)= 0.25945616 Iteration 67 RMS(Cart)= 0.00004057 RMS(Int)= 0.25756329 Iteration 68 RMS(Cart)= 0.00003951 RMS(Int)= 0.25565656 Iteration 69 RMS(Cart)= 0.00003862 RMS(Int)= 0.25370912 Iteration 70 RMS(Cart)= 0.00003801 RMS(Int)= 0.25167732 Iteration 71 RMS(Cart)= 0.00004017 RMS(Int)= 0.24940724 Iteration 72 RMS(Cart)= 0.00005837 RMS(Int)= 0.24460060 Iteration 73 RMS(Cart)= 0.00001152 RMS(Int)= 0.24244169 Iteration 74 RMS(Cart)= 0.00002540 RMS(Int)= 0.23992910 Iteration 75 RMS(Cart)= 0.00003852 RMS(Int)= 0.23754901 Iteration 76 RMS(Cart)= 0.00005432 RMS(Int)= 0.23521284 Iteration 77 RMS(Cart)= 0.00007110 RMS(Int)= 0.23292104 Iteration 78 RMS(Cart)= 0.00007325 RMS(Int)= 0.23075154 Iteration 79 RMS(Cart)= 0.00084696 RMS(Int)= 0.21593322 Iteration 80 RMS(Cart)= 0.00029796 RMS(Int)= 0.20076122 Iteration 81 RMS(Cart)= 0.00064557 RMS(Int)= 0.17834586 Iteration 82 RMS(Cart)= 0.00005670 RMS(Int)= 0.16976052 Iteration 83 RMS(Cart)= 0.00017149 RMS(Int)= 0.16758338 Iteration 84 RMS(Cart)= 0.00016404 RMS(Int)= 0.16507434 Iteration 85 RMS(Cart)= 0.00016685 RMS(Int)= 0.16118794 Iteration 86 RMS(Cart)= 0.00026558 RMS(Int)= 0.15139286 Iteration 87 RMS(Cart)= 0.00041587 RMS(Int)= 0.13250677 Iteration 88 RMS(Cart)= 0.00068046 RMS(Int)= 0.11054643 Iteration 89 RMS(Cart)= 0.00150190 RMS(Int)= 0.08665730 Iteration 90 RMS(Cart)= 0.00019678 RMS(Int)= 0.06497216 Iteration 91 RMS(Cart)= 0.00033486 RMS(Int)= 0.05036175 Iteration 92 RMS(Cart)= 0.00048128 RMS(Int)= 0.02742037 Iteration 93 RMS(Cart)= 0.00035424 RMS(Int)= 0.00552846 Iteration 94 RMS(Cart)= 0.00070291 RMS(Int)= 0.00162049 Iteration 95 RMS(Cart)= 0.00071868 RMS(Int)= 0.00135838 Iteration 96 RMS(Cart)= 0.00098362 RMS(Int)= 0.00115093 Iteration 97 RMS(Cart)= 0.00000092 RMS(Int)= 0.37816253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66492 -0.00097 -0.00035 -0.00178 -0.00054 2.66438 R2 2.56812 0.00114 -0.00251 -0.00006 -0.00263 2.56550 R3 2.05302 0.00062 0.00020 0.00111 0.00078 2.05380 R4 2.65283 0.00343 0.00003 0.00507 0.00231 2.65514 R5 2.05424 -0.00040 0.00306 0.00045 0.00221 2.05645 R6 2.66428 -0.00051 -0.00111 -0.00188 -0.00199 2.66229 R7 2.05412 0.00028 0.00035 0.00075 0.00072 2.05483 R8 2.66058 -0.00008 0.00031 0.00004 0.00067 2.66125 R9 2.05319 0.00035 0.00014 0.00061 0.00044 2.05364 R10 2.56428 0.00256 -0.00008 0.00318 0.00180 2.56609 R11 2.05589 0.00030 -0.00082 0.00009 -0.00078 2.05511 R12 6.27952 0.00000 -0.28023 0.14753 -0.20607 6.07345 R13 7.18179 -0.00042 -0.40884 -0.06769 -0.44228 6.73951 R14 5.05404 0.00120 -0.00929 0.00552 -0.00771 5.04633 R15 5.23061 0.00008 -0.00176 -0.00191 -0.00299 5.22762 R16 5.56106 -0.00009 -0.01504 -0.01063 -0.02036 5.54070 R17 5.22171 0.00062 -0.02123 -0.00903 -0.02557 5.19614 R18 5.06819 0.00010 -0.00870 -0.00501 -0.01123 5.05696 A1 2.15700 -0.00189 0.00182 -0.00438 -0.00105 2.15595 A2 2.10389 0.00059 0.00124 0.00206 0.00256 2.10645 A3 2.02221 0.00131 -0.00286 0.00234 -0.00142 2.02079 A4 2.06621 0.00049 -0.00029 0.00155 0.00130 2.06751 A5 2.10743 0.00024 0.00148 0.00461 0.00070 2.10813 A6 2.10921 -0.00072 -0.00136 -0.00567 -0.00190 2.10731 A7 2.07211 0.00084 -0.00006 0.00251 0.00058 2.07268 A8 2.09597 -0.00040 -0.00138 -0.00131 -0.00183 2.09414 A9 2.11318 -0.00032 0.00151 0.00121 0.00232 2.11550 A10 2.07161 -0.00056 -0.00072 -0.00206 -0.00174 2.06987 A11 2.11484 0.00039 -0.00009 0.00122 0.00041 2.11525 A12 2.09614 0.00021 0.00110 0.00166 0.00181 2.09795 A13 2.15157 -0.00061 0.00157 -0.00053 0.00149 2.15306 A14 2.11166 -0.00023 0.00278 0.00045 0.00281 2.11447 A15 2.01946 0.00088 -0.00396 0.00051 -0.00391 2.01556 A16 2.04638 0.00182 -0.00159 0.00465 0.00055 2.04692 A17 2.92988 0.00059 -0.00310 0.01391 -0.00238 2.92750 A18 1.72432 0.00018 -0.00034 -0.01814 -0.00822 1.71610 A19 2.72987 0.00033 -0.00124 -0.01761 -0.00936 2.72052 A20 2.74855 0.00019 0.00452 0.02141 0.01446 2.76300 A21 2.52620 -0.00033 -0.00188 -0.02089 -0.01164 2.51457 A22 2.35738 0.00036 -0.00036 0.00484 0.00150 2.35888 A23 2.91332 -0.00032 -0.00106 -0.00561 -0.00432 2.90900 A24 3.68949 0.00083 0.03772 0.01491 0.04188 3.73137 A25 3.24184 0.00002 0.00382 -0.00284 -3.13884 0.10301 D1 -0.01710 0.00044 0.00739 0.01063 0.01354 -0.00356 D2 -3.13127 -0.00006 0.01489 -0.00957 0.00929 -3.12199 D3 3.13962 -0.00011 -0.00548 0.00861 -0.00064 3.13898 D4 0.02545 -0.00062 0.00201 -0.01159 -0.00489 0.02056 D5 0.04640 -0.00153 -0.01545 -0.02497 -0.02838 0.01802 D6 -3.10968 -0.00101 -0.00307 -0.02304 -0.01481 -3.12449 D7 -0.03110 0.00111 0.00315 0.01787 0.01150 -0.01960 D8 -3.10671 -0.00088 0.00194 -0.02326 -0.01044 -3.11715 D9 3.08304 0.00163 -0.00432 0.03826 0.01580 3.09884 D10 0.00743 -0.00036 -0.00553 -0.00287 -0.00615 0.00128 D11 0.13516 0.00009 -0.03580 -0.03434 -0.05034 0.08482 D12 -2.97833 -0.00045 -0.02813 -0.05516 -0.05475 -3.03308 D13 0.04780 -0.00150 -0.00511 -0.03064 -0.02034 0.02746 D14 -3.13069 -0.00039 0.00328 -0.00528 0.00061 -3.13008 D15 3.12274 0.00051 -0.00401 0.01081 0.00172 3.12446 D16 -0.05575 0.00162 0.00438 0.03618 0.02267 -0.03309 D17 -0.01854 0.00038 -0.00331 0.01659 0.00527 -0.01328 D18 3.08799 0.00166 0.00896 0.03201 0.02502 3.11301 D19 -3.12365 -0.00072 -0.01158 -0.00849 -0.01543 -3.13908 D20 -0.01712 0.00055 0.00069 0.00693 0.00432 -0.01280 D21 -0.02806 0.00108 0.01332 0.01093 0.01868 -0.00938 D22 -3.13629 -0.00012 0.00150 -0.00374 -0.00017 -3.13646 D23 -0.07123 -0.00033 0.01402 0.02018 0.02568 -0.04555 D24 -0.18218 -0.00013 0.04474 0.04328 0.06739 -0.11479 D25 -3.04373 -0.00013 -0.01783 -0.01682 -0.02618 -3.06992 D26 -0.02981 0.00023 0.02045 0.01726 0.02871 -0.00109 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.329980 0.001800 NO RMS Displacement 0.103327 0.001200 NO Predicted change in Energy=-1.067573D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 06:38:11 2008, MaxMem= 62914560 cpu: 91.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594468 -0.222781 0.614965 2 6 0 -2.715590 -0.079140 2.012318 3 6 0 -1.542768 0.028740 2.778466 4 6 0 -0.297086 -0.034991 2.123482 5 6 0 -0.278697 -0.170716 0.721885 6 7 0 -1.402909 -0.258823 -0.034632 7 1 0 -1.606609 0.117504 3.860325 8 1 0 -3.477645 -0.311731 -0.012153 9 1 0 -3.693842 -0.073940 2.489010 10 1 0 0.634785 0.033409 2.678403 11 1 0 0.658908 -0.197514 0.171543 12 47 0 -5.316260 0.145715 5.254667 13 47 0 -7.152527 -0.208432 3.348425 14 47 0 -8.178296 -0.637148 0.815317 15 47 0 -10.032006 -0.408104 2.833244 16 47 0 -12.241412 -0.290167 4.338486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409929 0.000000 3 C 2.418692 1.405038 0.000000 4 C 2.754787 2.421459 1.408825 0.000000 5 C 2.318822 2.758994 2.422226 1.408273 0.000000 6 N 1.357604 2.438324 2.831214 2.435242 1.357915 7 H 3.409402 2.164171 1.087370 2.180534 3.419974 8 H 1.086826 2.175618 3.412803 3.841026 3.285113 9 H 2.177802 1.088227 2.172888 3.416588 3.846467 10 H 3.840766 3.417799 2.179856 1.086738 2.168888 11 H 3.283553 3.845738 3.419739 2.179543 1.087520 12 Ag 5.391732 4.162556 4.514920 5.918537 6.784046 13 Ag 5.314876 4.635548 5.643624 6.966178 7.358646 14 Ag 5.602765 5.620084 6.951805 8.011701 7.913908 15 Ag 7.763510 7.369673 8.500647 9.767888 9.982045 16 Ag 10.340826 9.808001 10.816485 12.150649 12.498025 6 7 8 9 10 6 N 0.000000 7 H 3.918393 0.000000 8 H 2.075532 4.322165 0.000000 9 H 3.413403 2.504734 2.521726 0.000000 10 H 3.405606 2.535322 4.926489 4.334097 0.000000 11 H 2.073007 4.340382 4.142205 4.932784 2.517588 12 Ag 6.592014 3.963142 5.597246 3.213931 6.485730 13 Ag 6.671261 5.579021 4.980855 3.566397 7.819824 14 Ag 6.838963 7.282077 4.784007 4.819625 9.032781 15 Ag 9.094411 8.504027 7.145994 6.356296 10.677048 16 Ag 11.687528 10.653350 9.784281 8.748045 12.986802 11 12 13 14 15 11 H 0.000000 12 Ag 7.852299 0.000000 13 Ag 8.432747 2.670404 0.000000 14 Ag 8.871522 5.339659 2.766340 0.000000 15 Ag 11.019286 5.329941 2.932010 2.749679 0.000000 16 Ag 13.556927 6.999079 5.184945 5.389066 2.676030 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3390077 0.0753517 0.0616601 Leave Link 202 at Mon Jun 2 06:38:12 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1022.9014115020 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 06:38:13 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= 3240 NPrTT= 20363 LenC2= 2958 LenP2D= 12465. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 182898 NUsed= 187566 NTot= 187582 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 06:38:22 2008, MaxMem= 62914560 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 06:38:23 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= 7591.59042906708 Leave Link 401 at Mon Jun 2 06:38:50 2008, MaxMem= 62914560 cpu: 26.2 (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= 187566 LGW= 187565. 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= -977.302642074992 Grad=2.330D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773026420750D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773030179499D+02 DE=-3.76D-04 ILin= 3 X=4.243D-01 Y=-9.773031378910D+02 DE=-4.96D-04 ILin= 4 X=6.000D-01 Y=-9.773032717618D+02 DE=-6.30D-04 ILin= 5 X=8.485D-01 Y=-9.773033895802D+02 DE=-7.48D-04 ILin= 6 X=1.200D+00 Y=-9.773034131965D+02 DE=-7.71D-04 ILin= 7 X=1.697D+00 Y=-9.773031606026D+02 DE=-5.19D-04 An expanding polynomial of degree 7 produced 1.0738 Iteration 2 EE= -977.303423994945 Delta-E= -0.000781919953 Grad=4.686D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.36D-05 Max=3.14D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.09D-05 Max=1.09D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-05 Max=1.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-05 Max=5.62D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.40D-05 Max=4.16D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.30D-06 Max=1.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-06 Max=7.51D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.47D-06 Max=7.84D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.47D-06 Max=5.55D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.54D-07 Max=2.00D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-07 Max=4.58D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-07 Max=2.69D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.99D-08 Max=9.58D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.95D-08 Max=8.02D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.10D-08 Max=2.32D-07 LinEq1: Iter= 15 NonCon= 1 RMS=7.92D-09 Max=1.94D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.26D-09 Max=8.92D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 41.96 degrees. ILin= 1 X=0.000D+00 Y=-9.773034239949D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773034413064D+02 DE=-1.73D-05 ILin= 3 X=1.414D+00 Y=-9.773034383344D+02 DE=-1.43D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.303441306435 Delta-E= -0.000017311490 Grad=1.342D-05 QCNR: CnvC1=1.34D-10 CnvC2=1.34D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.84D-08 Max=2.78D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-08 Max=6.38D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.57D-08 Max=4.79D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-08 Max=4.25D-07 LinEq1: Iter= 4 NonCon= 1 RMS=7.33D-09 Max=2.28D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-09 Max=1.39D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-09 Max=8.70D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-09 Max=2.63D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.54D-10 Max=1.48D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.18D-10 Max=5.86D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-10 Max=4.21D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-10 Max=2.47D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.17D-11 Max=1.37D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.60D-11 Max=3.93D-10 Linear equations converged to 1.342D-10 1.342D-09 after 13 iterations. Angle between quadratic step and gradient= 67.42 degrees. ILin= 1 X=0.000D+00 Y=-9.773034413064D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773034413065D+02 DE=-6.16D-11 Iteration 4 EE= -977.303441306497 Delta-E= -0.000000000062 Grad=1.943D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.303441306 a.u. after 4 cycles Convg = 0.1943D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8917 Leave Link 508 at Mon Jun 2 06:57:47 2008, MaxMem= 62914560 cpu: 1132.4 (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= 3240 NPrTT= 20363 LenC2= 2958 LenP2D= 12465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 06:58:01 2008, MaxMem= 62914560 cpu: 13.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 06:58:04 2008, MaxMem= 62914560 cpu: 1.5 (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 Mon Jun 2 06:59:31 2008, MaxMem= 62914560 cpu: 86.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.55973743D+01 4.75173390D-01-5.96119749D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003101968 0.000495568 0.000010197 2 6 -0.001996479 -0.001138856 -0.001288145 3 6 0.001213841 -0.003969494 0.001037727 4 6 0.000180804 0.002326524 -0.000365635 5 6 0.001619219 0.001353578 -0.000590010 6 7 0.000917180 -0.000660403 0.000827812 7 1 -0.000019106 0.001209517 -0.000026834 8 1 -0.000730342 0.000121125 0.000368569 9 1 0.000302671 0.001177611 -0.000721820 10 1 0.000268091 -0.000224990 -0.000074341 11 1 0.001043901 -0.000704273 0.000596719 12 47 0.001026345 0.000228795 0.001325935 13 47 -0.000407912 -0.000204440 -0.001084794 14 47 0.000940043 -0.000123436 -0.001311181 15 47 -0.000669118 0.000137881 0.001023105 16 47 -0.000587170 -0.000024707 0.000272697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969494 RMS 0.001140892 Leave Link 716 at Mon Jun 2 06:59:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002720221 RMS 0.000796013 Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 Trust test= 3.18D-04 RLast= 3.18D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00010 0.00055 0.00125 0.00204 0.00299 Eigenvalues --- 0.00335 0.01651 0.01857 0.01975 0.02011 Eigenvalues --- 0.02083 0.02158 0.02602 0.02888 0.03796 Eigenvalues --- 0.04452 0.05628 0.07445 0.08572 0.09476 Eigenvalues --- 0.12437 0.15928 0.16003 0.16376 0.16508 Eigenvalues --- 0.18170 0.19418 0.21954 0.23636 0.27054 Eigenvalues --- 0.27888 0.35052 0.35134 0.35277 0.35352 Eigenvalues --- 0.35623 0.40561 0.43385 0.44930 0.47743 Eigenvalues --- 0.63480 0.68352 999.99998 999.999991000.00000 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 --- 1000.000001000.000001000.000001000.00002 RFO step: Lambda=-1.30795865D-03. Quartic linear search produced a step of 0.12269. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.05344256 RMS(Int)= 0.06089443 Iteration 2 RMS(Cart)= 0.12956332 RMS(Int)= 0.04483826 Iteration 3 RMS(Cart)= 0.02868947 RMS(Int)= 0.02144990 Iteration 4 RMS(Cart)= 0.01917611 RMS(Int)= 0.00702435 Iteration 5 RMS(Cart)= 0.00498699 RMS(Int)= 0.00696219 Iteration 6 RMS(Cart)= 0.00005152 RMS(Int)= 0.00696211 Iteration 7 RMS(Cart)= 0.00000747 RMS(Int)= 0.00696211 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.00696211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66438 -0.00073 -0.00007 -0.00133 -0.00068 2.66370 R2 2.56550 0.00272 -0.00032 0.00965 0.00923 2.57473 R3 2.05380 0.00037 0.00010 0.00075 0.00085 2.05465 R4 2.65514 0.00209 0.00028 0.00536 0.00544 2.66058 R5 2.05645 -0.00097 0.00027 -0.00731 -0.00835 2.04810 R6 2.66229 0.00053 -0.00024 0.00111 0.00096 2.66325 R7 2.05483 0.00008 0.00009 -0.00017 -0.00008 2.05475 R8 2.66125 -0.00043 0.00008 -0.00069 -0.00032 2.66094 R9 2.05364 0.00018 0.00005 0.00049 0.00055 2.05419 R10 2.56609 0.00180 0.00022 0.00390 0.00433 2.57042 R11 2.05511 0.00061 -0.00010 0.00280 0.00271 2.05782 R12 6.07345 0.00018 -0.02528 0.10707 0.08302 6.15647 R13 6.73951 -0.00027 -0.05426 -0.38122 -0.43526 6.30425 R14 5.04633 0.00150 -0.00095 0.06494 0.06222 5.10855 R15 5.22762 0.00017 -0.00037 0.00463 0.00405 5.23167 R16 5.54070 0.00023 -0.00250 0.06457 0.06241 5.60311 R17 5.19614 0.00153 -0.00314 0.05118 0.04790 5.24404 R18 5.05696 0.00063 -0.00138 0.02527 0.02389 5.08086 A1 2.15595 -0.00171 -0.00013 -0.00965 -0.01043 2.14552 A2 2.10645 0.00010 0.00031 -0.00189 -0.00126 2.10519 A3 2.02079 0.00160 -0.00017 0.01154 0.01169 2.03248 A4 2.06751 0.00023 0.00016 0.00143 0.00244 2.06995 A5 2.10813 0.00004 0.00009 0.00111 -0.00229 2.10584 A6 2.10731 -0.00026 -0.00023 -0.00193 0.00001 2.10732 A7 2.07268 0.00082 0.00007 0.00483 0.00380 2.07648 A8 2.09414 -0.00039 -0.00022 -0.00009 -0.00085 2.09329 A9 2.11550 -0.00038 0.00028 -0.00210 -0.00238 2.11312 A10 2.06987 0.00000 -0.00021 -0.00044 -0.00059 2.06928 A11 2.11525 0.00023 0.00005 0.00262 0.00252 2.11777 A12 2.09795 -0.00022 0.00022 -0.00191 -0.00183 2.09612 A13 2.15306 -0.00102 0.00018 -0.00552 -0.00521 2.14785 A14 2.11447 -0.00049 0.00035 -0.00724 -0.00709 2.10738 A15 2.01556 0.00152 -0.00048 0.01304 0.01236 2.02792 A16 2.04692 0.00171 0.00007 0.01043 0.01025 2.05717 A17 2.92750 0.00055 -0.00029 0.13836 0.13073 3.05823 A18 1.71610 -0.00001 -0.00101 -0.03885 -0.03768 1.67841 A19 2.72052 0.00028 -0.00115 -0.03448 -0.03381 2.68671 A20 2.76300 -0.00002 0.00177 0.03456 0.03274 2.79574 A21 2.51457 -0.00027 -0.00143 -0.03773 -0.04108 2.47349 A22 2.35888 0.00037 0.00018 -0.00078 -0.00223 2.35665 A23 2.90900 -0.00024 -0.00053 0.01172 0.00953 2.91853 A24 3.73137 -0.00077 0.00514 -0.17794 -0.17134 3.56003 A25 0.10301 0.00000 -0.38511 0.01375 -0.36278 -0.25977 D1 -0.00356 0.00002 0.00166 -0.00197 0.00274 -0.00082 D2 -3.12199 -0.00039 0.00114 -0.03141 -0.03353 3.12767 D3 3.13898 0.00002 -0.00008 0.00051 0.00315 -3.14105 D4 0.02056 -0.00039 -0.00060 -0.02892 -0.03313 -0.01257 D5 0.01802 -0.00056 -0.00348 -0.02201 -0.02674 -0.00872 D6 -3.12449 -0.00057 -0.00182 -0.02439 -0.02713 3.13157 D7 -0.01960 0.00073 0.00141 0.03365 0.03213 0.01254 D8 -3.11715 -0.00058 -0.00128 -0.03385 -0.03770 3.12833 D9 3.09884 0.00114 0.00194 0.06311 0.06841 -3.11594 D10 0.00128 -0.00017 -0.00075 -0.00438 -0.00143 -0.00014 D11 0.08482 0.00010 -0.00618 0.00900 0.02285 0.10767 D12 -3.03308 -0.00032 -0.00672 -0.02116 -0.01424 -3.04732 D13 0.02746 -0.00089 -0.00250 -0.04061 -0.04198 -0.01452 D14 -3.13008 -0.00037 0.00007 -0.02044 -0.01954 3.13357 D15 3.12446 0.00044 0.00021 0.02780 0.02872 -3.13001 D16 -0.03309 0.00096 0.00278 0.04797 0.05116 0.01808 D17 -0.01328 0.00035 0.00065 0.01693 0.01832 0.00504 D18 3.11301 0.00089 0.00307 0.04038 0.04327 -3.12690 D19 -3.13908 -0.00017 -0.00189 -0.00308 -0.00388 3.14022 D20 -0.01280 0.00037 0.00053 0.02038 0.02107 0.00828 D21 -0.00938 0.00037 0.00229 0.01430 0.01594 0.00656 D22 -3.13646 -0.00013 -0.00002 -0.00778 -0.00781 3.13891 D23 -0.04555 -0.00019 0.00315 -0.05847 -0.05449 -0.10004 D24 -0.11479 -0.00012 0.00827 -0.02065 0.02330 -0.09149 D25 -3.06992 -0.00016 -0.00321 -0.05277 -0.03151 -3.10143 D26 -0.00109 0.00007 0.00352 -0.01264 -0.03381 -0.03490 Item Value Threshold Converged? Maximum Force 0.002720 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.412443 0.001800 NO RMS Displacement 0.145370 0.001200 NO Predicted change in Energy=-7.123595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 06:59:37 2008, MaxMem= 62914560 cpu: 4.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591924 -0.281261 0.528259 2 6 0 -2.804398 -0.161869 1.916598 3 6 0 -1.685499 -0.027361 2.760520 4 6 0 -0.397879 -0.001489 2.188169 5 6 0 -0.279554 -0.129475 0.790892 6 7 0 -1.351205 -0.271439 -0.034680 7 1 0 -1.824865 0.078725 3.833648 8 1 0 -3.432316 -0.386269 -0.153562 9 1 0 -3.808760 -0.161299 2.323898 10 1 0 0.491940 0.108250 2.802830 11 1 0 0.698735 -0.127870 0.312600 12 47 0 -5.160921 0.204021 5.265307 13 47 0 -6.991770 -0.216365 3.321276 14 47 0 -8.089386 -0.510476 0.796751 15 47 0 -9.917768 -0.408287 2.881784 16 47 0 -12.090855 -0.275653 4.459462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409569 0.000000 3 C 2.422614 1.407917 0.000000 4 C 2.765394 2.427098 1.409333 0.000000 5 C 2.332181 2.764615 2.422094 1.408106 0.000000 6 N 1.362490 2.435417 2.825680 2.433672 1.360205 7 H 3.412268 2.166207 1.087328 2.179524 3.419020 8 H 1.087274 2.174902 3.416439 3.852216 3.301188 9 H 2.172419 1.083807 2.171823 3.417319 3.847910 10 H 3.851702 3.424064 2.182068 1.087028 2.167859 11 H 3.301283 3.853038 3.418623 2.176302 1.088951 12 Ag 5.410626 4.111075 4.290229 5.674292 6.630185 13 Ag 5.211891 4.417033 5.339165 6.693990 7.173858 14 Ag 5.508786 5.413565 6.715620 7.832904 7.819122 15 Ag 7.695661 7.182781 8.241970 9.553788 9.866343 16 Ag 10.280277 9.628988 10.546065 11.914681 12.368776 6 7 8 9 10 6 N 0.000000 7 H 3.912919 0.000000 8 H 2.087664 4.324115 0.000000 9 H 3.408020 2.504555 2.515976 0.000000 10 H 3.404822 2.535950 4.938076 4.335672 0.000000 11 H 2.084099 4.336936 4.165292 4.935985 2.509933 12 Ag 6.544453 3.632440 5.718450 3.257865 6.166669 13 Ag 6.563646 5.200626 4.977257 3.336068 7.508667 14 Ag 6.793490 6.986711 4.754664 4.558274 8.834384 15 Ag 9.050441 8.163229 7.160649 6.139399 10.422815 16 Ag 11.642054 10.291151 9.811347 8.553760 12.697187 11 12 13 14 15 11 H 0.000000 12 Ag 7.679520 0.000000 13 Ag 8.258561 2.703329 0.000000 14 Ag 8.809760 5.390214 2.768481 0.000000 15 Ag 10.926549 5.355716 2.965038 2.775028 0.000000 16 Ag 13.445889 6.993101 5.224907 5.429765 2.688675 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3322126 0.0770556 0.0625586 Leave Link 202 at Mon Jun 2 06:59:39 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1026.3520444278 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 06:59:39 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12539. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 182752 NUsed= 187420 NTot= 187436 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 06:59:49 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 06:59:50 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= 7591.56359176290 Leave Link 401 at Mon Jun 2 07:00:17 2008, MaxMem= 62914560 cpu: 26.5 (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= 187420 LGW= 187419. 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= -977.290936761670 Grad=1.095D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772909367617D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772970523193D+02 DE=-6.12D-03 ILin= 3 X=4.243D-01 Y=-9.772990014212D+02 DE=-8.06D-03 ILin= 4 X=6.000D-01 Y=-9.773011736692D+02 DE=-1.02D-02 ILin= 5 X=8.485D-01 Y=-9.773030771890D+02 DE=-1.21D-02 ILin= 6 X=1.200D+00 Y=-9.773034323898D+02 DE=-1.25D-02 ILin= 7 X=1.697D+00 Y=-9.772992638705D+02 DE=-8.33D-03 An expanding polynomial of degree 7 produced 1.0699 Iteration 2 EE= -977.303619996472 Delta-E= -0.012683234802 Grad=1.290D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773036199965D+02 DE= 0.00D+00 ILin= 2 X=1.070D+00 Y=-9.773034348418D+02 DE= 1.85D-04 ILin= 3 X=7.565D-01 Y=-9.773036437104D+02 DE=-2.37D-05 A contracting polynomial of degree 3 produced 0.4023 Iteration 3 EE= -977.303725512136 Delta-E= -0.000105515664 Grad=3.499D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.96D-05 Max=1.67D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.92D-05 Max=1.79D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.17D-05 Max=8.77D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-05 Max=3.29D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-06 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-06 Max=1.04D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-06 Max=6.29D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=4.93D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.85D-07 Max=1.29D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.56D-07 Max=7.90D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.84D-07 Max=3.89D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-07 Max=1.60D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.34D-08 Max=7.67D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.80D-08 Max=3.51D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.85D-09 Max=1.32D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.39D-09 Max=6.01D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 42.38 degrees. ILin= 1 X=0.000D+00 Y=-9.773037255121D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773037386420D+02 DE=-1.31D-05 ILin= 3 X=1.414D+00 Y=-9.773037363902D+02 DE=-1.09D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 4 EE= -977.303738642005 Delta-E= -0.000013129869 Grad=1.085D-05 QCNR: CnvC1=1.09D-10 CnvC2=1.09D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.84D-08 Max=1.18D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.55D-08 Max=1.37D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.81D-08 Max=7.64D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.97D-09 Max=2.63D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.63D-09 Max=1.55D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.93D-09 Max=1.01D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-09 Max=4.74D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.00D-10 Max=2.54D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.45D-10 Max=1.39D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.16D-10 Max=4.22D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-10 Max=2.93D-09 LinEq1: Iter= 11 NonCon= 1 RMS=6.61D-11 Max=1.89D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.50D-11 Max=1.37D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.23D-11 Max=3.96D-10 Linear equations converged to 1.085D-10 1.085D-09 after 13 iterations. Angle between quadratic step and gradient= 60.15 degrees. ILin= 1 X=0.000D+00 Y=-9.773037386420D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773037386420D+02 DE=-2.05D-11 Iteration 5 EE= -977.303738642025 Delta-E= -0.000000000020 Grad=1.628D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.303738642 a.u. after 5 cycles Convg = 0.1628D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 07:20:33 2008, MaxMem= 62914560 cpu: 1211.4 (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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12539. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 07:20:48 2008, MaxMem= 62914560 cpu: 13.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 07:20:48 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 Mon Jun 2 07:22:17 2008, MaxMem= 62914560 cpu: 87.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.51991457D+01 4.34028815D-01-6.01269585D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003629539 0.000206329 0.001613822 2 6 0.001971856 0.000289170 -0.001833478 3 6 0.000272077 0.002355486 -0.000431591 4 6 -0.000816794 -0.001181424 0.000146178 5 6 -0.001821047 -0.001084194 -0.000430786 6 7 -0.000335614 0.000344044 -0.000403557 7 1 -0.000565278 -0.000686051 0.000232805 8 1 0.000548027 -0.000098449 -0.000416029 9 1 -0.001937473 -0.000626356 0.001335100 10 1 -0.000119695 0.000079539 0.000173102 11 1 -0.000736227 0.000367105 -0.000459300 12 47 -0.001069181 -0.000361234 -0.000656328 13 47 0.000228853 0.000476636 0.000727980 14 47 0.000086518 -0.000186467 0.000168555 15 47 0.000261895 0.000310896 0.000768139 16 47 0.000402545 -0.000205030 -0.000534614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629539 RMS 0.001001481 Leave Link 716 at Mon Jun 2 07:22:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002274440 RMS 0.000749776 Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 Trust test= 4.17D-01 RLast= 6.46D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00011 0.00096 0.00127 0.00212 0.00343 Eigenvalues --- 0.00425 0.01741 0.01815 0.01976 0.02003 Eigenvalues --- 0.02112 0.02155 0.02874 0.03268 0.03776 Eigenvalues --- 0.04449 0.05581 0.07363 0.08516 0.09437 Eigenvalues --- 0.11789 0.15979 0.16001 0.16391 0.16690 Eigenvalues --- 0.17846 0.19306 0.21951 0.23592 0.26944 Eigenvalues --- 0.27939 0.35131 0.35165 0.35275 0.35348 Eigenvalues --- 0.35819 0.40617 0.43371 0.44940 0.47768 Eigenvalues --- 0.65174 0.678291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34529786D-04. Quartic linear search produced a step of -0.30214. Iteration 1 RMS(Cart)= 0.02869322 RMS(Int)= 0.01133218 Iteration 2 RMS(Cart)= 0.00855485 RMS(Int)= 0.00136027 Iteration 3 RMS(Cart)= 0.00071496 RMS(Int)= 0.00134787 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00134787 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00134787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66370 -0.00010 0.00021 -0.00092 -0.00055 2.66315 R2 2.57473 -0.00226 -0.00279 -0.00012 -0.00290 2.57184 R3 2.05465 -0.00015 -0.00026 0.00021 -0.00005 2.05461 R4 2.66058 -0.00135 -0.00164 0.00013 -0.00161 2.65897 R5 2.04810 0.00227 0.00252 0.00326 0.00544 2.05354 R6 2.66325 -0.00085 -0.00029 -0.00022 -0.00052 2.66273 R7 2.05475 0.00023 0.00002 0.00057 0.00059 2.05534 R8 2.66094 0.00065 0.00010 0.00011 0.00030 2.66124 R9 2.05419 0.00001 -0.00017 0.00026 0.00009 2.05428 R10 2.57042 -0.00213 -0.00131 -0.00077 -0.00198 2.56844 R11 2.05782 -0.00046 -0.00082 0.00013 -0.00069 2.05713 R12 6.15647 0.00039 -0.02508 0.08009 0.05514 6.21161 R13 6.30425 0.00011 0.13151 -0.09075 0.04085 6.34511 R14 5.10855 -0.00158 -0.01880 -0.00193 -0.02100 5.08755 R15 5.23167 -0.00025 -0.00122 -0.00228 -0.00420 5.22747 R16 5.60311 -0.00064 -0.01886 0.00072 -0.01768 5.58542 R17 5.24404 0.00002 -0.01447 0.01986 0.00561 5.24965 R18 5.08086 -0.00065 -0.00722 0.00006 -0.00716 5.07369 A1 2.14552 0.00159 0.00315 0.00140 0.00438 2.14989 A2 2.10519 -0.00011 0.00038 -0.00049 -0.00003 2.10516 A3 2.03248 -0.00149 -0.00353 -0.00090 -0.00435 2.02813 A4 2.06995 -0.00020 -0.00074 -0.00095 -0.00142 2.06853 A5 2.10584 0.00076 0.00069 0.00739 0.00730 2.11314 A6 2.10732 -0.00056 0.00000 -0.00651 -0.00583 2.10149 A7 2.07648 -0.00086 -0.00115 -0.00011 -0.00127 2.07521 A8 2.09329 -0.00015 0.00026 -0.00225 -0.00169 2.09160 A9 2.11312 0.00104 0.00072 0.00216 0.00318 2.11629 A10 2.06928 0.00012 0.00018 0.00051 0.00069 2.06998 A11 2.11777 -0.00028 -0.00076 -0.00048 -0.00122 2.11655 A12 2.09612 0.00016 0.00055 -0.00006 0.00052 2.09664 A13 2.14785 0.00077 0.00157 -0.00036 0.00133 2.14919 A14 2.10738 0.00033 0.00214 -0.00033 0.00179 2.10917 A15 2.02792 -0.00110 -0.00373 0.00062 -0.00313 2.02478 A16 2.05717 -0.00141 -0.00310 -0.00059 -0.00366 2.05351 A17 3.05823 -0.00036 -0.03950 0.02775 -0.01407 3.04415 A18 1.67841 -0.00028 0.01139 -0.01931 -0.00789 1.67053 A19 2.68671 -0.00018 0.01022 -0.01490 -0.00468 2.68202 A20 2.79574 0.00014 -0.00989 0.01493 0.00454 2.80028 A21 2.47349 -0.00001 0.01241 -0.01473 -0.00250 2.47099 A22 2.35665 0.00068 0.00067 0.00703 0.00418 2.36083 A23 2.91853 -0.00042 -0.00288 0.00332 -0.00313 2.91541 A24 3.56003 -0.00085 0.05177 -0.03267 0.01801 3.57803 A25 6.02341 0.00028 0.10961 0.19040 0.29872 6.32214 D1 -0.00082 0.00017 -0.00083 0.00571 0.00436 0.00355 D2 3.12767 0.00024 0.01013 -0.00043 0.01028 3.13795 D3 -3.14105 0.00005 -0.00095 0.00044 -0.00098 3.14115 D4 -0.01257 0.00013 0.01001 -0.00570 0.00494 -0.00763 D5 -0.00872 0.00023 0.00808 -0.00966 -0.00136 -0.01008 D6 3.13157 0.00035 0.00820 -0.00459 0.00377 3.13534 D7 0.01254 -0.00054 -0.00971 0.00237 -0.00683 0.00571 D8 3.12833 0.00025 0.01139 -0.00647 0.00535 3.13368 D9 -3.11594 -0.00062 -0.02067 0.00841 -0.01281 -3.12874 D10 -0.00014 0.00016 0.00043 -0.00044 -0.00063 -0.00077 D11 0.10767 0.00039 -0.00690 0.04913 0.03882 0.14649 D12 -3.04732 0.00047 0.00430 0.04291 0.04488 -3.00243 D13 -0.01452 0.00050 0.01269 -0.00602 0.00649 -0.00803 D14 3.13357 0.00027 0.00590 0.00037 0.00614 3.13971 D15 -3.13001 -0.00027 -0.00868 0.00300 -0.00579 -3.13581 D16 0.01808 -0.00050 -0.01546 0.00939 -0.00614 0.01194 D17 0.00504 -0.00010 -0.00553 0.00204 -0.00363 0.00141 D18 -3.12690 -0.00046 -0.01308 0.01076 -0.00228 -3.12918 D19 3.14022 0.00013 0.00117 -0.00427 -0.00329 3.13693 D20 0.00828 -0.00024 -0.00637 0.00445 -0.00194 0.00633 D21 0.00656 -0.00027 -0.00482 0.00570 0.00098 0.00754 D22 3.13891 0.00009 0.00236 -0.00266 -0.00029 3.13862 D23 -0.10004 0.00110 0.01646 -0.05307 -0.03701 -0.13705 D24 -0.09149 -0.00018 -0.00704 -0.07161 -0.08455 -0.17603 D25 -3.10143 -0.00040 0.00952 -0.03656 -0.03102 -3.13246 D26 -0.03490 -0.00016 0.01021 -0.02178 -0.00723 -0.04213 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.162429 0.001800 NO RMS Displacement 0.036034 0.001200 NO Predicted change in Energy=-1.522628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:22:21 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 -2.589890 -0.281119 0.532827 2 6 0 -2.797810 -0.138797 1.919400 3 6 0 -1.675350 0.003026 2.755941 4 6 0 -0.390603 0.004439 2.177270 5 6 0 -0.279738 -0.146418 0.781504 6 7 0 -1.354376 -0.292187 -0.037775 7 1 0 -1.811298 0.121750 3.828502 8 1 0 -3.432679 -0.393438 -0.144819 9 1 0 -3.800465 -0.131199 2.338344 10 1 0 0.502772 0.113208 2.787013 11 1 0 0.695195 -0.162071 0.297476 12 47 0 -5.195755 0.118068 5.304098 13 47 0 -7.006043 -0.191945 3.335656 14 47 0 -8.074695 -0.534175 0.807211 15 47 0 -9.921252 -0.349682 2.874443 16 47 0 -12.104438 -0.307576 4.436662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409280 0.000000 3 C 2.420611 1.407064 0.000000 4 C 2.760905 2.425213 1.409056 0.000000 5 C 2.327399 2.763250 2.422492 1.408265 0.000000 6 N 1.360957 2.436711 2.827547 2.433776 1.359159 7 H 3.410276 2.164662 1.087641 2.181445 3.420787 8 H 1.087250 2.174603 3.414644 3.847678 3.295471 9 H 2.178959 1.086687 2.169911 3.416358 3.849611 10 H 3.847259 3.422002 2.181129 1.087077 2.168362 11 H 3.295655 3.851267 3.419180 2.177224 1.088587 12 Ag 5.451138 4.155996 4.347365 5.734061 6.685135 13 Ag 5.231273 4.440477 5.365666 6.718964 7.195064 14 Ag 5.497492 5.407292 6.711017 7.823838 7.804638 15 Ag 7.696541 7.190272 8.254292 9.562674 9.868156 16 Ag 10.284320 9.642532 10.568214 11.933823 12.377790 6 7 8 9 10 6 N 0.000000 7 H 3.915126 0.000000 8 H 2.083519 4.322218 0.000000 9 H 3.413973 2.498267 2.523912 0.000000 10 H 3.404816 2.537655 4.933569 4.333462 0.000000 11 H 2.080881 4.339493 4.157944 4.937312 2.512090 12 Ag 6.592428 3.692147 5.749849 3.287045 6.229683 13 Ag 6.582661 5.227493 4.992318 3.357686 7.535014 14 Ag 6.777554 6.984882 4.740726 4.558048 8.826759 15 Ag 9.048518 8.179476 7.156775 6.148103 10.434663 16 Ag 11.644082 10.320025 9.807993 8.566797 12.721641 11 12 13 14 15 11 H 0.000000 12 Ag 7.736150 0.000000 13 Ag 8.278919 2.692214 0.000000 14 Ag 8.792568 5.379193 2.766256 0.000000 15 Ag 10.926339 5.334074 2.955679 2.777995 0.000000 16 Ag 13.453052 6.975924 5.217203 5.427991 2.684884 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3312927 0.0771276 0.0625641 Leave Link 202 at Mon Jun 2 07:22:23 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1026.2795912017 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:22:24 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12540. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 182898 NUsed= 187566 NTot= 187582 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 07:22:33 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:22:34 2008, MaxMem= 62914560 cpu: 0.2 (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= 7590.99004069132 Leave Link 401 at Mon Jun 2 07:23:01 2008, MaxMem= 62914560 cpu: 26.6 (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= 187566 LGW= 187565. 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= -977.303010128456 Grad=2.393D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773030101285D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773034171729D+02 DE=-4.07D-04 ILin= 3 X=4.243D-01 Y=-9.773035481550D+02 DE=-5.38D-04 ILin= 4 X=6.000D-01 Y=-9.773036957619D+02 DE=-6.86D-04 ILin= 5 X=8.485D-01 Y=-9.773038292346D+02 DE=-8.19D-04 ILin= 6 X=1.200D+00 Y=-9.773038673996D+02 DE=-8.57D-04 ILin= 7 X=1.697D+00 Y=-9.773036200637D+02 DE=-6.10D-04 An expanding polynomial of degree 7 produced 1.1003 Iteration 2 EE= -977.303874502221 Delta-E= -0.000864373765 Grad=2.991D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.36D-05 Max=8.28D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.29D-05 Max=8.47D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.17D-05 Max=8.19D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-05 Max=5.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.26D-06 Max=1.99D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-06 Max=1.13D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.30D-06 Max=4.81D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.65D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.93D-07 Max=4.48D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.02D-07 Max=1.58D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=5.03D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.31D-07 Max=3.41D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.57D-08 Max=1.46D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.22D-08 Max=5.42D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.11D-09 Max=2.33D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.90D-09 Max=1.38D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.47D-09 Max=4.43D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 45.20 degrees. ILin= 1 X=0.000D+00 Y=-9.773038745022D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773038819470D+02 DE=-7.44D-06 ILin= 3 X=1.414D+00 Y=-9.773038806715D+02 DE=-6.17D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.303881947009 Delta-E= -0.000007444788 Grad=1.356D-05 QCNR: CnvC1=1.36D-10 CnvC2=1.36D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.00D-08 Max=5.34D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-08 Max=3.81D-07 LinEq1: Iter= 2 NonCon= 1 RMS=8.20D-09 Max=3.37D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.50D-09 Max=2.03D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.12D-09 Max=9.35D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-09 Max=8.21D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.97D-10 Max=2.25D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.88D-10 Max=1.30D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.24D-10 Max=8.04D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-10 Max=4.51D-09 LinEq1: Iter= 10 NonCon= 1 RMS=7.80D-11 Max=1.66D-09 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-11 Max=7.72D-10 Linear equations converged to 1.356D-10 1.356D-09 after 11 iterations. Angle between quadratic step and gradient= 61.86 degrees. ILin= 1 X=0.000D+00 Y=-9.773038819470D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773038819470D+02 DE=-2.18D-11 Iteration 4 EE= -977.303881947031 Delta-E= -0.000000000022 Grad=1.604D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.303881947 a.u. after 4 cycles Convg = 0.1604D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 07:41:28 2008, MaxMem= 62914560 cpu: 1102.9 (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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12540. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 07:41:43 2008, MaxMem= 62914560 cpu: 13.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 07:41:43 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 Mon Jun 2 07:43:12 2008, MaxMem= 62914560 cpu: 87.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.52366240D+01 4.77508389D-01-6.01807985D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812201 -0.000456191 0.000661392 2 6 0.000240484 0.000456199 -0.000591298 3 6 0.000535431 0.001348844 0.000029927 4 6 -0.000289954 -0.000604794 0.000285148 5 6 -0.000498049 -0.001100691 -0.000078081 6 7 -0.000093406 0.000720462 -0.000032372 7 1 -0.000147545 -0.000460725 0.000008882 8 1 0.000187273 -0.000014537 -0.000168984 9 1 -0.000426329 -0.000444761 -0.000319618 10 1 -0.000053862 0.000157155 0.000006289 11 1 -0.000280058 0.000353371 -0.000163985 12 47 -0.000371736 -0.000018664 -0.000102212 13 47 -0.000076602 0.000065595 0.000267583 14 47 -0.000104495 0.000071235 0.000092123 15 47 0.000361797 -0.000102106 0.000499660 16 47 0.000204849 0.000029609 -0.000394454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348844 RMS 0.000419215 Leave Link 716 at Mon Jun 2 07:43:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000676286 RMS 0.000267540 Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 Trust test= 9.41D-01 RLast= 3.31D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00012 0.00098 0.00119 0.00177 0.00334 Eigenvalues --- 0.00352 0.01650 0.01927 0.01981 0.02074 Eigenvalues --- 0.02111 0.02188 0.02913 0.03396 0.03894 Eigenvalues --- 0.04417 0.05687 0.07509 0.08706 0.09611 Eigenvalues --- 0.10809 0.15776 0.16001 0.16402 0.16464 Eigenvalues --- 0.18064 0.19280 0.21950 0.23591 0.27073 Eigenvalues --- 0.27366 0.35040 0.35174 0.35273 0.35354 Eigenvalues --- 0.35417 0.40510 0.43371 0.44955 0.47816 Eigenvalues --- 0.62561 0.678891000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.06262203D-05. Quartic linear search produced a step of 0.11029. Iteration 1 RMS(Cart)= 0.01881757 RMS(Int)= 0.00102678 Iteration 2 RMS(Cart)= 0.00080302 RMS(Int)= 0.00017902 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00017900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00025 -0.00006 -0.00180 -0.00183 2.66133 R2 2.57184 -0.00068 -0.00032 -0.00133 -0.00165 2.57019 R3 2.05461 -0.00004 -0.00001 0.00031 0.00031 2.05491 R4 2.65897 0.00005 -0.00018 0.00202 0.00183 2.66079 R5 2.05354 0.00026 0.00060 0.00206 0.00260 2.05614 R6 2.66273 -0.00044 -0.00006 -0.00161 -0.00167 2.66106 R7 2.05534 -0.00002 0.00007 0.00022 0.00028 2.05562 R8 2.66124 0.00023 0.00003 0.00070 0.00075 2.66198 R9 2.05428 -0.00003 0.00001 0.00017 0.00018 2.05446 R10 2.56844 -0.00061 -0.00022 -0.00092 -0.00113 2.56731 R11 2.05713 -0.00018 -0.00008 -0.00049 -0.00056 2.05657 R12 6.21161 0.00026 0.00608 0.11540 0.12154 6.33315 R13 6.34511 -0.00002 0.00451 -0.00814 -0.00364 6.34147 R14 5.08755 -0.00050 -0.00232 -0.00103 -0.00340 5.08415 R15 5.22747 -0.00008 -0.00046 0.00041 -0.00023 5.22724 R16 5.58542 -0.00042 -0.00195 -0.02781 -0.02963 5.55580 R17 5.24965 -0.00014 0.00062 0.00147 0.00212 5.25177 R18 5.07369 -0.00039 -0.00079 -0.00576 -0.00655 5.06715 A1 2.14989 0.00027 0.00048 0.00019 0.00064 2.15053 A2 2.10516 0.00012 0.00000 0.00174 0.00175 2.10691 A3 2.02813 -0.00039 -0.00048 -0.00193 -0.00240 2.02573 A4 2.06853 0.00006 -0.00016 0.00014 0.00003 2.06855 A5 2.11314 0.00003 0.00081 0.00444 0.00509 2.11824 A6 2.10149 -0.00008 -0.00064 -0.00457 -0.00511 2.09639 A7 2.07521 -0.00026 -0.00014 -0.00030 -0.00047 2.07474 A8 2.09160 -0.00004 -0.00019 -0.00149 -0.00166 2.08994 A9 2.11629 0.00031 0.00035 0.00178 0.00214 2.11843 A10 2.06998 -0.00007 0.00008 -0.00060 -0.00053 2.06945 A11 2.11655 -0.00001 -0.00013 -0.00004 -0.00018 2.11637 A12 2.09664 0.00008 0.00006 0.00061 0.00066 2.09731 A13 2.14919 0.00028 0.00015 0.00058 0.00074 2.14992 A14 2.10917 0.00010 0.00020 0.00060 0.00080 2.10996 A15 2.02478 -0.00037 -0.00035 -0.00117 -0.00152 2.02326 A16 2.05351 -0.00026 -0.00040 -0.00004 -0.00045 2.05306 A17 3.04415 0.00046 -0.00155 0.01340 0.01169 3.05584 A18 1.67053 -0.00013 -0.00087 -0.01644 -0.01719 1.65334 A19 2.68202 -0.00009 -0.00052 -0.01273 -0.01320 2.66882 A20 2.80028 -0.00002 0.00050 0.00947 0.00961 2.80989 A21 2.47099 -0.00001 -0.00028 -0.01300 -0.01347 2.45752 A22 2.36083 0.00051 0.00046 0.00584 0.00538 2.36621 A23 2.91541 -0.00048 -0.00034 -0.00559 -0.00686 2.90855 A24 3.57803 -0.00050 0.00199 -0.01230 -0.01053 3.56750 A25 0.03895 -0.00006 0.03295 -0.03618 -0.00319 0.03576 D1 0.00355 -0.00011 0.00048 0.00281 0.00330 0.00685 D2 3.13795 0.00010 0.00113 0.00460 0.00572 -3.13952 D3 3.14115 0.00001 -0.00011 0.00108 0.00098 -3.14105 D4 -0.00763 0.00022 0.00054 0.00287 0.00340 -0.00423 D5 -0.01008 0.00034 -0.00015 -0.00344 -0.00360 -0.01367 D6 3.13534 0.00023 0.00042 -0.00179 -0.00138 3.13396 D7 0.00571 -0.00019 -0.00075 0.00121 0.00044 0.00615 D8 3.13368 0.00023 0.00059 0.00068 0.00125 3.13493 D9 -3.12874 -0.00040 -0.00141 -0.00060 -0.00199 -3.13073 D10 -0.00077 0.00002 -0.00007 -0.00114 -0.00118 -0.00195 D11 0.14649 -0.00022 0.00428 0.03366 0.03805 0.18454 D12 -3.00243 0.00000 0.00495 0.03550 0.04053 -2.96190 D13 -0.00803 0.00024 0.00072 -0.00429 -0.00357 -0.01160 D14 3.13971 0.00006 0.00068 0.00119 0.00187 3.14157 D15 -3.13581 -0.00018 -0.00064 -0.00373 -0.00436 -3.14016 D16 0.01194 -0.00036 -0.00068 0.00175 0.00108 0.01301 D17 0.00141 0.00000 -0.00040 0.00379 0.00339 0.00480 D18 -3.12918 -0.00038 -0.00025 0.00289 0.00264 -3.12654 D19 3.13693 0.00018 -0.00036 -0.00163 -0.00199 3.13494 D20 0.00633 -0.00021 -0.00021 -0.00253 -0.00274 0.00359 D21 0.00754 -0.00029 0.00011 0.00007 0.00017 0.00771 D22 3.13862 0.00008 -0.00003 0.00094 0.00091 3.13953 D23 -0.13705 -0.00041 -0.00408 -0.03578 -0.03989 -0.17695 D24 -0.17603 0.00015 -0.00932 -0.02198 -0.03106 -0.20709 D25 -3.13246 0.00011 -0.00342 0.01724 0.01400 -3.11846 D26 -0.04213 0.00015 -0.00080 0.02263 0.02169 -0.02044 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.082990 0.001800 NO RMS Displacement 0.019498 0.001200 NO Predicted change in Energy=-4.193647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:43:16 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 -2.585922 -0.277598 0.519158 2 6 0 -2.802991 -0.136479 1.903468 3 6 0 -1.685366 0.003482 2.748381 4 6 0 -0.397787 0.004589 2.178216 5 6 0 -0.278695 -0.149028 0.783031 6 7 0 -1.347571 -0.293230 -0.043043 7 1 0 -1.830290 0.120070 3.820151 8 1 0 -3.423143 -0.387611 -0.165988 9 1 0 -3.807553 -0.129840 2.321428 10 1 0 0.491848 0.110140 2.794135 11 1 0 0.698488 -0.167615 0.304343 12 47 0 -5.224279 0.123669 5.348014 13 47 0 -7.000404 -0.193945 3.352307 14 47 0 -8.052167 -0.530833 0.816204 15 47 0 -9.898278 -0.365315 2.886946 16 47 0 -12.092313 -0.298572 4.427000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408313 0.000000 3 C 2.420629 1.408031 0.000000 4 C 2.760441 2.424951 1.408172 0.000000 5 C 2.325824 2.761812 2.421691 1.408660 0.000000 6 N 1.360084 2.435513 2.827401 2.434086 1.358561 7 H 3.409645 2.164634 1.087790 2.182052 3.421106 8 H 1.087413 2.174926 3.415607 3.847322 3.293192 9 H 2.182290 1.088063 2.168810 3.415418 3.849659 10 H 3.846886 3.421998 2.180305 1.087174 2.169203 11 H 3.293265 3.849483 3.418385 2.177814 1.088290 12 Ag 5.517227 4.218438 4.392771 5.775537 6.735892 13 Ag 5.246082 4.440801 5.352880 6.709132 7.196149 14 Ag 5.480164 5.375083 6.674950 7.793028 7.782914 15 Ag 7.686655 7.166778 8.222356 9.534068 9.849346 16 Ag 10.278285 9.627357 10.545783 11.912635 12.363756 6 7 8 9 10 6 N 0.000000 7 H 3.915113 0.000000 8 H 2.081351 4.322526 0.000000 9 H 3.415982 2.493630 2.530110 0.000000 10 H 3.405253 2.538727 4.933279 4.331961 0.000000 11 H 2.079138 4.340321 4.154209 4.937050 2.513744 12 Ag 6.653283 3.722034 5.823205 3.351358 6.260718 13 Ag 6.594905 5.200727 5.021225 3.355759 7.519166 14 Ag 6.763606 6.939678 4.734246 4.521421 8.793364 15 Ag 9.039061 8.136271 7.158790 6.121454 10.401413 16 Ag 11.637474 10.288471 9.811115 8.549805 12.696236 11 12 13 14 15 11 H 0.000000 12 Ag 7.784770 0.000000 13 Ag 8.280321 2.690418 0.000000 14 Ag 8.773136 5.381694 2.766137 0.000000 15 Ag 10.908730 5.304925 2.940001 2.779117 0.000000 16 Ag 13.439422 6.942366 5.205137 5.423520 2.681419 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3280707 0.0775989 0.0627559 Leave Link 202 at Mon Jun 2 07:43:18 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1026.7742471722 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:43:19 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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12546. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1030 NPtTot= 182752 NUsed= 187420 NTot= 187436 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 07:43:28 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:43:29 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. 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= 7590.00248959183 Leave Link 401 at Mon Jun 2 07:43:56 2008, MaxMem= 62914560 cpu: 26.5 (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= 187420 LGW= 187419. 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= -977.303797789317 Grad=1.092D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773037977893D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773038643154D+02 DE=-6.65D-05 ILin= 3 X=4.243D-01 Y=-9.773038855043D+02 DE=-8.77D-05 ILin= 4 X=6.000D-01 Y=-9.773039091023D+02 DE=-1.11D-04 ILin= 5 X=8.485D-01 Y=-9.773039297383D+02 DE=-1.32D-04 ILin= 6 X=1.200D+00 Y=-9.773039334456D+02 DE=-1.36D-04 ILin= 7 X=1.697D+00 Y=-9.773038877263D+02 DE=-8.99D-05 An expanding polynomial of degree 7 produced 1.0679 Iteration 2 EE= -977.303935553382 Delta-E= -0.000137764065 Grad=1.635D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-05 Max=8.72D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.11D-05 Max=6.97D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.22D-05 Max=3.46D-04 LinEq1: Iter= 3 NonCon= 1 RMS=7.67D-06 Max=2.14D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.67D-06 Max=1.40D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.62D-06 Max=7.71D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.51D-06 Max=2.62D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.80D-07 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.87D-07 Max=8.07D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-07 Max=4.99D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.64D-08 Max=1.85D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.79D-08 Max=1.44D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.45D-08 Max=5.65D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-08 Max=4.46D-07 LinEq1: Iter= 14 NonCon= 0 RMS=6.15D-09 Max=1.15D-07 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 47.75 degrees. ILin= 1 X=0.000D+00 Y=-9.773039355534D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773039375394D+02 DE=-1.99D-06 ILin= 3 X=1.414D+00 Y=-9.773039371990D+02 DE=-1.65D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 3 EE= -977.303937539364 Delta-E= -0.000001985982 Grad=1.612D-05 QCNR: CnvC1=1.61D-10 CnvC2=1.61D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.62D-08 Max=3.02D-07 LinEq1: Iter= 1 NonCon= 1 RMS=8.11D-09 Max=2.93D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-09 Max=1.04D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.96D-09 Max=7.37D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.66D-09 Max=6.25D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.27D-10 Max=2.38D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.20D-10 Max=1.46D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.88D-10 Max=5.45D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-10 Max=3.81D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.74D-11 Max=1.91D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.02D-11 Max=1.01D-09 Linear equations converged to 1.612D-10 1.612D-09 after 10 iterations. Angle between quadratic step and gradient= 48.37 degrees. ILin= 1 X=0.000D+00 Y=-9.773039375394D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773039375394D+02 DE=-3.50D-11 Iteration 4 EE= -977.303937539399 Delta-E= -0.000000000035 Grad=1.389D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.303937539 a.u. after 4 cycles Convg = 0.1389D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 08:00:57 2008, MaxMem= 62914560 cpu: 1017.3 (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= 3240 NPrTT= 20363 LenC2= 2979 LenP2D= 12546. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 08:01:12 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:13 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 Mon Jun 2 08:02:41 2008, MaxMem= 62914560 cpu: 87.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.52259748D+01 4.75643423D-01-6.04137165D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426414 -0.000822889 0.000012231 2 6 -0.000164302 0.000586674 0.001350881 3 6 -0.000501607 0.001337857 -0.000118057 4 6 0.000260931 -0.001013046 0.000056078 5 6 -0.000031522 -0.000898779 0.000094770 6 7 0.000455713 0.000964926 -0.000191449 7 1 0.000034176 -0.000416670 -0.000108771 8 1 0.000060294 -0.000012672 0.000121735 9 1 0.000253146 -0.000375932 -0.001286494 10 1 -0.000066935 0.000272202 -0.000132434 11 1 0.000011821 0.000340996 -0.000068053 12 47 -0.000128497 -0.000015189 -0.000050734 13 47 0.000132036 0.000071308 0.000238552 14 47 -0.000102539 0.000023174 0.000080042 15 47 0.000250362 -0.000012624 0.000180501 16 47 -0.000036661 -0.000029334 -0.000178797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350881 RMS 0.000472800 Leave Link 716 at Mon Jun 2 08:02:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000986153 RMS 0.000243249 Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 Trust test= 1.33D+00 RLast= 1.53D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00012 0.00061 0.00131 0.00155 0.00307 Eigenvalues --- 0.00342 0.01680 0.01935 0.01989 0.02086 Eigenvalues --- 0.02107 0.02233 0.02903 0.03330 0.03929 Eigenvalues --- 0.04506 0.05516 0.07580 0.08674 0.09567 Eigenvalues --- 0.09867 0.15947 0.16003 0.16351 0.17013 Eigenvalues --- 0.18996 0.19387 0.21981 0.23177 0.27105 Eigenvalues --- 0.27131 0.35139 0.35266 0.35344 0.35359 Eigenvalues --- 0.38670 0.40863 0.43597 0.45011 0.48053 Eigenvalues --- 0.63461 0.692901000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.78502993D-05. Quartic linear search produced a step of 0.48463. Iteration 1 RMS(Cart)= 0.04216181 RMS(Int)= 0.01242696 Iteration 2 RMS(Cart)= 0.01897927 RMS(Int)= 0.00119547 Iteration 3 RMS(Cart)= 0.00059454 RMS(Int)= 0.00102124 Iteration 4 RMS(Cart)= 0.00001782 RMS(Int)= 0.00102123 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00102123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66133 0.00015 -0.00089 -0.00079 -0.00168 2.65965 R2 2.57019 0.00040 -0.00080 0.00070 -0.00010 2.57009 R3 2.05491 -0.00012 0.00015 0.00011 0.00025 2.05517 R4 2.66079 -0.00031 0.00089 0.00166 0.00255 2.66335 R5 2.05614 -0.00080 0.00126 -0.00152 -0.00024 2.05590 R6 2.66106 0.00027 -0.00081 -0.00060 -0.00141 2.65965 R7 2.05562 -0.00016 0.00014 0.00000 0.00013 2.05576 R8 2.66198 -0.00001 0.00036 0.00073 0.00109 2.66307 R9 2.05446 -0.00010 0.00009 0.00009 0.00017 2.05464 R10 2.56731 -0.00013 -0.00055 -0.00025 -0.00080 2.56651 R11 2.05657 0.00003 -0.00027 0.00014 -0.00013 2.05644 R12 6.33315 0.00011 0.05890 0.08313 0.14191 6.47506 R13 6.34147 -0.00007 -0.00176 -0.15795 -0.15957 6.18190 R14 5.08415 -0.00020 -0.00165 -0.00220 -0.00387 5.08028 R15 5.22724 -0.00005 -0.00011 -0.00288 -0.00306 5.22419 R16 5.55580 -0.00007 -0.01436 -0.01428 -0.02855 5.52725 R17 5.25177 -0.00013 0.00103 0.01188 0.01289 5.26466 R18 5.06715 -0.00007 -0.00317 -0.00305 -0.00622 5.06093 A1 2.15053 -0.00004 0.00031 -0.00133 -0.00102 2.14951 A2 2.10691 -0.00004 0.00085 0.00093 0.00177 2.10868 A3 2.02573 0.00007 -0.00116 0.00042 -0.00074 2.02499 A4 2.06855 0.00004 0.00001 0.00104 0.00104 2.06960 A5 2.11824 -0.00037 0.00247 0.00117 0.00367 2.12191 A6 2.09639 0.00033 -0.00247 -0.00221 -0.00471 2.09167 A7 2.07474 -0.00002 -0.00023 -0.00034 -0.00056 2.07418 A8 2.08994 0.00001 -0.00081 -0.00133 -0.00214 2.08780 A9 2.11843 0.00002 0.00104 0.00169 0.00272 2.12115 A10 2.06945 0.00008 -0.00026 -0.00027 -0.00053 2.06892 A11 2.11637 0.00002 -0.00009 0.00037 0.00029 2.11666 A12 2.09731 -0.00009 0.00032 -0.00007 0.00025 2.09756 A13 2.14992 -0.00001 0.00036 0.00008 0.00043 2.15036 A14 2.10996 0.00002 0.00039 -0.00084 -0.00045 2.10951 A15 2.02326 -0.00001 -0.00074 0.00078 0.00004 2.02330 A16 2.05306 -0.00005 -0.00022 0.00088 0.00066 2.05372 A17 3.05584 0.00099 0.00566 0.03406 0.03776 3.09359 A18 1.65334 -0.00010 -0.00833 -0.02583 -0.03436 1.61897 A19 2.66882 -0.00012 -0.00640 -0.02094 -0.02784 2.64098 A20 2.80989 -0.00005 0.00466 0.01518 0.01971 2.82959 A21 2.45752 0.00007 -0.00653 -0.01924 -0.02672 2.43079 A22 2.36621 0.00042 0.00261 0.00537 0.00751 2.37372 A23 2.90855 -0.00042 -0.00332 -0.00582 -0.00961 2.89894 A24 3.56750 -0.00026 -0.00510 -0.04211 -0.04641 3.52109 A25 0.03576 -0.00002 -0.00155 0.18825 0.18532 0.22108 D1 0.00685 -0.00020 0.00160 -0.00188 -0.00073 0.00613 D2 -3.13952 -0.00005 0.00277 -0.00267 0.00058 -3.13893 D3 -3.14105 0.00002 0.00047 0.00167 0.00175 -3.13931 D4 -0.00423 0.00017 0.00165 0.00088 0.00305 -0.00118 D5 -0.01367 0.00045 -0.00174 0.00439 0.00282 -0.01085 D6 3.13396 0.00024 -0.00067 0.00099 0.00045 3.13441 D7 0.00615 -0.00021 0.00022 -0.00171 -0.00107 0.00508 D8 3.13493 0.00020 0.00061 -0.00022 0.00075 3.13568 D9 -3.13073 -0.00035 -0.00096 -0.00095 -0.00238 -3.13311 D10 -0.00195 0.00005 -0.00057 0.00054 -0.00056 -0.00251 D11 0.18454 -0.00012 0.01844 0.06838 0.08393 0.26847 D12 -2.96190 0.00003 0.01964 0.06759 0.08527 -2.87663 D13 -0.01160 0.00034 -0.00173 0.00261 0.00072 -0.01089 D14 3.14157 0.00001 0.00090 -0.00167 -0.00089 3.14069 D15 -3.14016 -0.00007 -0.00211 0.00112 -0.00110 -3.14127 D16 0.01301 -0.00040 0.00052 -0.00316 -0.00271 0.01031 D17 0.00480 -0.00009 0.00164 -0.00004 0.00150 0.00630 D18 -3.12654 -0.00045 0.00128 -0.00356 -0.00227 -3.12882 D19 3.13494 0.00024 -0.00096 0.00420 0.00308 3.13803 D20 0.00359 -0.00012 -0.00133 0.00067 -0.00069 0.00291 D21 0.00771 -0.00030 0.00008 -0.00340 -0.00321 0.00450 D22 3.13953 0.00004 0.00044 -0.00004 0.00039 3.13991 D23 -0.17695 -0.00013 -0.01933 -0.09924 -0.11862 -0.29556 D24 -0.20709 0.00001 -0.01505 -0.06922 -0.08929 -0.29638 D25 -3.11846 -0.00007 0.00678 -0.05351 -0.05022 3.11451 D26 -0.02044 0.00007 0.01051 0.00788 0.02191 0.00147 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.163759 0.001800 NO RMS Displacement 0.060095 0.001200 NO Predicted change in Energy=-5.376963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:02:45 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 -2.597316 -0.304694 0.497676 2 6 0 -2.837417 -0.138406 1.874463 3 6 0 -1.734208 0.023013 2.736572 4 6 0 -0.437867 0.018026 2.188553 5 6 0 -0.295343 -0.161991 0.798146 6 7 0 -1.349421 -0.324277 -0.042756 7 1 0 -1.900517 0.158368 3.803090 8 1 0 -3.421673 -0.430109 -0.200511 9 1 0 -3.847047 -0.129146 2.279629 10 1 0 0.441041 0.140174 2.816844 11 1 0 0.689677 -0.183995 0.336111 12 47 0 -5.213236 0.063080 5.416053 13 47 0 -6.933696 -0.162791 3.362682 14 47 0 -7.965510 -0.458273 0.815012 15 47 0 -9.815576 -0.337565 2.894465 16 47 0 -12.018314 -0.339531 4.417723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407424 0.000000 3 C 2.421777 1.409383 0.000000 4 C 2.761600 2.425070 1.407426 0.000000 5 C 2.325882 2.760644 2.421168 1.409237 0.000000 6 N 1.360034 2.434011 2.827249 2.434511 1.358137 7 H 3.409651 2.164592 1.087860 2.183065 3.421827 8 H 1.087547 2.175308 3.417502 3.848578 3.292893 9 H 2.183576 1.087933 2.167035 3.413571 3.848438 10 H 3.848124 3.422568 2.179880 1.087267 2.169955 11 H 3.293174 3.848246 3.417644 2.178006 1.088221 12 Ag 5.582896 4.269423 4.391453 5.763934 6.749918 13 Ag 5.199287 4.358313 5.240345 6.603565 7.116501 14 Ag 5.379758 5.246150 6.538590 7.666739 7.675906 15 Ag 7.605850 7.055124 8.090949 9.410961 9.749883 16 Ag 10.204077 9.528772 10.426915 11.798466 12.270327 6 7 8 9 10 6 N 0.000000 7 H 3.914995 0.000000 8 H 2.080941 4.323083 0.000000 9 H 3.416092 2.488489 2.534288 0.000000 10 H 3.405698 2.540848 4.934594 4.329993 0.000000 11 H 2.078736 4.341229 4.153521 4.935802 2.514148 12 Ag 6.699083 3.685761 5.915972 3.426453 6.223559 13 Ag 6.542722 5.062607 5.010200 3.271320 7.401113 14 Ag 6.672807 6.789182 4.656021 4.383510 8.662307 15 Ag 8.961206 7.982462 7.104184 6.003732 10.268030 16 Ag 11.563796 10.148669 9.759023 8.448983 12.570937 11 12 13 14 15 11 H 0.000000 12 Ag 7.791742 0.000000 13 Ag 8.202220 2.688370 0.000000 14 Ag 8.672765 5.386687 2.764520 0.000000 15 Ag 10.813376 5.263122 2.924894 2.785936 0.000000 16 Ag 13.348288 6.889691 5.195930 5.423914 2.678129 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3227991 0.0792038 0.0636043 Leave Link 202 at Mon Jun 2 08:02:47 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1030.5180821458 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:02:50 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= 3240 NPrTT= 20363 LenC2= 2991 LenP2D= 12584. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 08:02:59 2008, MaxMem= 62914560 cpu: 9.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:00 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= 7586.60298468122 Leave Link 401 at Mon Jun 2 08:03:27 2008, MaxMem= 62914560 cpu: 26.6 (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= 187416 LGW= 187415. 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= -977.302627104262 Grad=3.258D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773026271043D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773032736324D+02 DE=-6.47D-04 ILin= 3 X=4.243D-01 Y=-9.773034808388D+02 DE=-8.54D-04 ILin= 4 X=6.000D-01 Y=-9.773037132714D+02 DE=-1.09D-03 ILin= 5 X=8.485D-01 Y=-9.773039207662D+02 DE=-1.29D-03 ILin= 6 X=1.200D+00 Y=-9.773039717506D+02 DE=-1.34D-03 ILin= 7 X=1.697D+00 Y=-9.773035588748D+02 DE=-9.32D-04 An expanding polynomial of degree 7 produced 1.0873 Iteration 2 EE= -977.303986343066 Delta-E= -0.001359238804 Grad=3.950D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.19D-05 Max=2.89D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.63D-05 Max=1.44D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-05 Max=7.51D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-05 Max=5.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.83D-06 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.50D-06 Max=7.38D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.92D-06 Max=5.79D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-06 Max=2.80D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.87D-07 Max=8.56D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.78D-07 Max=3.98D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=2.81D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.27D-08 Max=6.14D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.07D-08 Max=6.57D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.10D-09 Max=2.45D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.51D-09 Max=1.48D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.53D-09 Max=6.76D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 43.79 degrees. ILin= 1 X=0.000D+00 Y=-9.773039863431D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040003779D+02 DE=-1.40D-05 ILin= 3 X=1.414D+00 Y=-9.773039979693D+02 DE=-1.16D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773039863410D+02 DE= 2.11D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773039534511D+02 DE= 3.29D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773038740474D+02 DE= 1.12D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773036959712D+02 DE= 2.90D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773033125694D+02 DE= 6.74D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.773025072475D+02 DE= 1.48D-03 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.773008422525D+02 DE= 3.14D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.772974360164D+02 DE= 6.55D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.772905185675D+02 DE= 1.35D-02 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.772765476797D+02 DE= 2.74D-02 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.772484664126D+02 DE= 5.55D-02 No minimum found in polynomial. ILin=15 X=9.051D+01 Y=-9.771923255582D+02 DE= 1.12D-01 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.770809651495D+02 DE= 2.23D-01 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.304000377879 Delta-E= -0.000014034813 Grad=1.126D-05 QCNR: CnvC1=1.13D-10 CnvC2=1.13D-09 LinEq1: Iter= 0 NonCon= 1 RMS=7.33D-08 Max=1.97D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.22D-08 Max=1.12D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.32D-08 Max=4.09D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.21D-09 Max=2.98D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.39D-09 Max=1.64D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-09 Max=1.25D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.30D-09 Max=6.91D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.19D-09 Max=2.10D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.97D-10 Max=1.58D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.20D-10 Max=6.10D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-10 Max=3.21D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.58D-11 Max=2.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.36D-11 Max=1.03D-09 Linear equations converged to 1.126D-10 1.126D-09 after 12 iterations. Angle between quadratic step and gradient= 69.05 degrees. ILin= 1 X=0.000D+00 Y=-9.773040003779D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040003779D+02 DE=-3.91D-11 Iteration 4 EE= -977.304000377918 Delta-E= -0.000000000039 Grad=1.604D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304000378 a.u. after 4 cycles Convg = 0.1604D-06 53 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 08:29:16 2008, MaxMem= 62914560 cpu: 1542.3 (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= 3240 NPrTT= 20363 LenC2= 2991 LenP2D= 12584. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 08:29:31 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:29:31 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 Mon Jun 2 08:31:00 2008, MaxMem= 62914560 cpu: 88.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.50882613D+01 5.10785925D-01-6.06401961D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530535 -0.000580869 -0.000307711 2 6 0.000375453 0.000722184 0.002787453 3 6 -0.001573884 0.001071092 -0.000663667 4 6 0.000583442 -0.000960023 -0.000251151 5 6 0.000086417 -0.000479985 0.000385138 6 7 0.000686320 0.000631523 -0.000424998 7 1 0.000153044 -0.000393074 -0.000138377 8 1 0.000049956 -0.000039023 0.000293525 9 1 0.000037040 -0.000477502 -0.001605242 10 1 -0.000093599 0.000176949 -0.000196012 11 1 0.000073272 0.000250424 -0.000091642 12 47 0.000131617 0.000117249 0.000016492 13 47 0.000275235 -0.000056124 0.000326559 14 47 -0.000309313 0.000108918 0.000220503 15 47 0.000284348 -0.000139045 -0.000324256 16 47 -0.000228814 0.000047308 -0.000026614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787453 RMS 0.000643147 Leave Link 716 at Mon Jun 2 08:31:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001166711 RMS 0.000335881 Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 Trust test= 1.17D+00 RLast= 3.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00045 0.00137 0.00161 0.00299 Eigenvalues --- 0.00353 0.01685 0.01951 0.01985 0.02067 Eigenvalues --- 0.02107 0.02253 0.02912 0.03156 0.04094 Eigenvalues --- 0.04685 0.05223 0.07534 0.08622 0.09315 Eigenvalues --- 0.10363 0.15975 0.16003 0.16329 0.17091 Eigenvalues --- 0.19049 0.20008 0.21970 0.22893 0.27039 Eigenvalues --- 0.27175 0.35141 0.35265 0.35329 0.35358 Eigenvalues --- 0.38713 0.41084 0.43660 0.45129 0.49430 Eigenvalues --- 0.63411 0.730101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.74604654D-05. Quartic linear search produced a step of 0.17836. Iteration 1 RMS(Cart)= 0.01451183 RMS(Int)= 0.02813326 Iteration 2 RMS(Cart)= 0.01506825 RMS(Int)= 0.01807737 Iteration 3 RMS(Cart)= 0.01676490 RMS(Int)= 0.00742974 Iteration 4 RMS(Cart)= 0.01215917 RMS(Int)= 0.00042275 Iteration 5 RMS(Cart)= 0.00024440 RMS(Int)= 0.00037914 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00037914 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65965 0.00052 -0.00030 -0.00082 -0.00107 2.65857 R2 2.57009 0.00074 -0.00002 0.00040 0.00038 2.57047 R3 2.05517 -0.00022 0.00005 -0.00002 0.00002 2.05519 R4 2.66335 -0.00117 0.00046 -0.00008 0.00035 2.66370 R5 2.05590 -0.00074 -0.00004 0.00127 0.00113 2.05703 R6 2.65965 0.00072 -0.00025 -0.00017 -0.00042 2.65923 R7 2.05576 -0.00021 0.00002 0.00010 0.00012 2.05588 R8 2.66307 -0.00026 0.00019 0.00039 0.00061 2.66369 R9 2.05464 -0.00017 0.00003 -0.00010 -0.00007 2.05457 R10 2.56651 -0.00007 -0.00014 -0.00098 -0.00110 2.56541 R11 2.05644 0.00010 -0.00002 0.00001 -0.00002 2.05642 R12 6.47506 -0.00001 0.02531 0.07076 0.09599 6.57105 R13 6.18190 -0.00004 -0.02846 -0.15733 -0.18570 5.99620 R14 5.08028 0.00008 -0.00069 0.00187 0.00117 5.08146 R15 5.22419 0.00003 -0.00055 -0.00239 -0.00295 5.22123 R16 5.52725 0.00028 -0.00509 -0.02521 -0.03029 5.49696 R17 5.26466 -0.00043 0.00230 0.00243 0.00473 5.26938 R18 5.06093 0.00018 -0.00111 -0.00426 -0.00537 5.05556 A1 2.14951 0.00013 -0.00018 0.00075 0.00052 2.15003 A2 2.10868 -0.00026 0.00032 0.00024 0.00058 2.10927 A3 2.02499 0.00013 -0.00013 -0.00100 -0.00111 2.02388 A4 2.06960 -0.00013 0.00019 -0.00037 -0.00011 2.06949 A5 2.12191 -0.00056 0.00065 0.00241 0.00282 2.12473 A6 2.09167 0.00069 -0.00084 -0.00204 -0.00271 2.08897 A7 2.07418 0.00011 -0.00010 -0.00016 -0.00030 2.07388 A8 2.08780 0.00006 -0.00038 -0.00169 -0.00205 2.08574 A9 2.12115 -0.00016 0.00049 0.00187 0.00237 2.12353 A10 2.06892 0.00023 -0.00009 0.00030 0.00021 2.06913 A11 2.11666 -0.00002 0.00005 0.00012 0.00016 2.11682 A12 2.09756 -0.00021 0.00005 -0.00044 -0.00039 2.09717 A13 2.15036 -0.00013 0.00008 -0.00015 -0.00005 2.15031 A14 2.10951 0.00008 -0.00008 0.00015 0.00006 2.10957 A15 2.02330 0.00004 0.00001 -0.00001 -0.00002 2.02328 A16 2.05372 -0.00021 0.00012 -0.00039 -0.00028 2.05344 A17 3.09359 0.00104 0.00673 0.03319 0.04021 3.13380 A18 1.61897 -0.00012 -0.00613 -0.02529 -0.03139 1.58759 A19 2.64098 -0.00024 -0.00497 -0.02166 -0.02713 2.61385 A20 2.82959 -0.00008 0.00352 0.01518 0.01864 2.84823 A21 2.43079 0.00025 -0.00477 -0.01739 -0.02261 2.40818 A22 2.37372 0.00038 0.00134 0.00680 0.00804 2.38176 A23 2.89894 -0.00033 -0.00171 -0.00766 -0.00948 2.88946 A24 3.52109 -0.00005 -0.00828 -0.03264 -0.04133 3.47976 A25 0.22108 -0.00020 0.03305 -0.21021 -0.17657 0.04451 D1 0.00613 -0.00022 -0.00013 0.00206 0.00209 0.00822 D2 -3.13893 0.00001 0.00010 0.00233 0.00226 -3.13668 D3 -3.13931 -0.00007 0.00031 -0.00095 -0.00049 -3.13980 D4 -0.00118 0.00016 0.00054 -0.00068 -0.00033 -0.00151 D5 -0.01085 0.00037 0.00050 -0.00255 -0.00211 -0.01296 D6 3.13441 0.00022 0.00008 0.00033 0.00036 3.13477 D7 0.00508 -0.00012 -0.00019 -0.00060 -0.00094 0.00414 D8 3.13568 0.00024 0.00013 0.00115 0.00115 3.13683 D9 -3.13311 -0.00035 -0.00042 -0.00087 -0.00111 -3.13422 D10 -0.00251 0.00002 -0.00010 0.00088 0.00098 -0.00153 D11 0.26847 -0.00037 0.01497 0.05993 0.07598 0.34445 D12 -2.87663 -0.00014 0.01521 0.06021 0.07615 -2.80048 D13 -0.01089 0.00030 0.00013 -0.00023 -0.00004 -0.01092 D14 3.14069 0.00002 -0.00016 0.00212 0.00201 -3.14049 D15 -3.14127 -0.00007 -0.00020 -0.00199 -0.00214 3.13977 D16 0.01031 -0.00035 -0.00048 0.00036 -0.00010 0.01021 D17 0.00630 -0.00016 0.00027 -0.00030 0.00000 0.00631 D18 -3.12882 -0.00036 -0.00041 0.00150 0.00109 -3.12773 D19 3.13803 0.00011 0.00055 -0.00262 -0.00202 3.13601 D20 0.00291 -0.00008 -0.00012 -0.00082 -0.00093 0.00198 D21 0.00450 -0.00017 -0.00057 0.00165 0.00103 0.00553 D22 3.13991 0.00002 0.00007 -0.00007 0.00000 3.13991 D23 -0.29556 -0.00059 -0.02116 -0.04383 -0.06499 -0.36055 D24 -0.29638 0.00003 -0.01593 -0.00943 -0.02353 -0.31991 D25 3.11451 0.00008 -0.00896 -0.02344 -0.03110 3.08341 D26 0.00147 0.00015 0.00391 -0.01026 -0.00764 -0.00618 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.177555 0.001800 NO RMS Displacement 0.058495 0.001200 NO Predicted change in Energy=-3.758371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:31:05 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614227 -0.298536 0.476558 2 6 0 -2.875567 -0.147935 1.850700 3 6 0 -1.785659 0.004092 2.731535 4 6 0 -0.481365 0.004464 2.203297 5 6 0 -0.317466 -0.161012 0.813111 6 7 0 -1.358109 -0.314088 -0.045136 7 1 0 -1.970558 0.126154 3.796662 8 1 0 -3.427196 -0.416811 -0.236096 9 1 0 -3.890805 -0.143327 2.243350 10 1 0 0.388098 0.117841 2.846144 11 1 0 0.674541 -0.179452 0.366134 12 47 0 -5.189097 0.143480 5.456362 13 47 0 -6.858115 -0.141049 3.367321 14 47 0 -7.874614 -0.437365 0.815291 15 47 0 -9.721618 -0.355435 2.902694 16 47 0 -11.934665 -0.369139 4.405824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406857 0.000000 3 C 2.421369 1.409568 0.000000 4 C 2.760894 2.424820 1.407203 0.000000 5 C 2.325359 2.760551 2.421406 1.409561 0.000000 6 N 1.360235 2.434025 2.827356 2.434256 1.357555 7 H 3.408483 2.163546 1.087925 2.184334 3.422975 8 H 1.087558 2.175157 3.417402 3.847860 3.291912 9 H 2.185244 1.088533 2.166033 3.412877 3.848980 10 H 3.847371 3.422434 2.179746 1.087232 2.169978 11 H 3.292775 3.848142 3.417806 2.178327 1.088212 12 Ag 5.623502 4.293966 4.362052 5.724028 6.736860 13 Ag 5.137304 4.261558 5.114206 6.483754 7.021715 14 Ag 5.273109 5.113347 6.398613 7.535377 7.562200 15 Ag 7.510285 6.929514 7.945942 9.273670 9.635467 16 Ag 10.115072 9.415140 10.292953 11.669139 12.161835 6 7 8 9 10 6 N 0.000000 7 H 3.915139 0.000000 8 H 2.080418 4.322006 0.000000 9 H 3.417729 2.484501 2.537199 0.000000 10 H 3.405188 2.542993 4.933814 4.329039 0.000000 11 H 2.078205 4.342633 4.152501 4.936358 2.514137 12 Ag 6.719547 3.621311 5.985173 3.477250 6.157840 13 Ag 6.474942 4.913649 4.983158 3.173050 7.269543 14 Ag 6.574220 6.638072 4.570051 4.242233 8.526724 15 Ag 8.867902 7.817291 7.033883 5.871806 10.120946 16 Ag 11.475087 9.994990 9.691580 8.332525 12.430617 11 12 13 14 15 11 H 0.000000 12 Ag 7.771548 0.000000 13 Ag 8.108607 2.688990 0.000000 14 Ag 8.564830 5.393414 2.762957 0.000000 15 Ag 10.702580 5.226268 2.908864 2.788438 0.000000 16 Ag 13.241871 6.846101 5.186702 5.420387 2.675288 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3184917 0.0809706 0.0645700 Leave Link 202 at Mon Jun 2 08:31:07 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1035.2166863048 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:31:17 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12627. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 08:31:27 2008, MaxMem= 62914560 cpu: 9.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:31:28 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= 7582.50769410747 Leave Link 401 at Mon Jun 2 08:31:55 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.303285400881 Grad=2.597D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773032854009D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773036538756D+02 DE=-3.68D-04 ILin= 3 X=4.243D-01 Y=-9.773037714048D+02 DE=-4.86D-04 ILin= 4 X=6.000D-01 Y=-9.773039025172D+02 DE=-6.17D-04 ILin= 5 X=8.485D-01 Y=-9.773040177382D+02 DE=-7.32D-04 ILin= 6 X=1.200D+00 Y=-9.773040402828D+02 DE=-7.55D-04 ILin= 7 X=1.697D+00 Y=-9.773037913573D+02 DE=-5.06D-04 An expanding polynomial of degree 7 produced 1.0724 Iteration 2 EE= -977.304051117117 Delta-E= -0.000765716236 Grad=3.230D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.68D-05 Max=2.10D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.20D-05 Max=1.16D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-05 Max=5.60D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.65D-05 Max=3.89D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.58D-06 Max=2.34D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.80D-06 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.60D-06 Max=5.78D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.24D-07 Max=2.93D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.77D-07 Max=6.88D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=5.01D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-07 Max=1.59D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.66D-08 Max=6.62D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.36D-08 Max=6.70D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.06D-08 Max=1.99D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.79D-09 Max=1.63D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.59D-09 Max=5.10D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 43.60 degrees. ILin= 1 X=0.000D+00 Y=-9.773040511171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040599931D+02 DE=-8.88D-06 ILin= 3 X=1.414D+00 Y=-9.773040584695D+02 DE=-7.35D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.304059993061 Delta-E= -0.000008875944 Grad=1.378D-05 QCNR: CnvC1=1.38D-10 CnvC2=1.38D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.30D-08 Max=1.64D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.23D-08 Max=1.01D-06 LinEq1: Iter= 2 NonCon= 1 RMS=9.32D-09 Max=2.45D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.81D-09 Max=1.81D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.02D-09 Max=1.18D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.52D-09 Max=7.53D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-09 Max=5.05D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.09D-10 Max=1.76D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.29D-10 Max=1.36D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-10 Max=4.55D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-10 Max=3.33D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.58D-11 Max=2.53D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.60D-11 Max=1.41D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.56D-11 Max=7.77D-10 Linear equations converged to 1.378D-10 1.378D-09 after 13 iterations. Angle between quadratic step and gradient= 69.06 degrees. ILin= 1 X=0.000D+00 Y=-9.773040599931D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040599931D+02 DE=-3.46D-11 Iteration 4 EE= -977.304059993096 Delta-E= -0.000000000035 Grad=1.616D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304059993 a.u. after 4 cycles Convg = 0.1616D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 08:51:29 2008, MaxMem= 62914560 cpu: 1168.6 (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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12627. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 08:51:44 2008, MaxMem= 62914560 cpu: 14.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:51:44 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 Mon Jun 2 08:53:15 2008, MaxMem= 62914560 cpu: 89.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49322837D+01 4.71954249D-01-6.07212862D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715645 -0.000915273 -0.000801778 2 6 0.000266905 0.000807622 0.003390087 3 6 -0.001737260 0.000879455 -0.000681463 4 6 0.000738808 -0.001041094 -0.000324564 5 6 0.000333809 -0.000491026 0.000762175 6 7 0.000371121 0.000814010 -0.000538481 7 1 0.000284998 -0.000283105 -0.000140290 8 1 -0.000022662 0.000007967 0.000337732 9 1 0.000278809 -0.000380182 -0.002040883 10 1 -0.000079576 0.000264113 -0.000164582 11 1 0.000116418 0.000270058 -0.000054798 12 47 0.000196553 0.000051624 -0.000023567 13 47 0.000645338 0.000093871 0.000603935 14 47 -0.000332135 0.000023721 0.000193190 15 47 0.000074943 -0.000116902 -0.000654597 16 47 -0.000420425 0.000015141 0.000137884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390087 RMS 0.000773564 Leave Link 716 at Mon Jun 2 08:53:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001442267 RMS 0.000391885 Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 46 Trust test= 1.59D+00 RLast= 3.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00027 0.00139 0.00163 0.00283 Eigenvalues --- 0.00346 0.01716 0.01956 0.01997 0.02104 Eigenvalues --- 0.02164 0.02516 0.02892 0.03245 0.04059 Eigenvalues --- 0.04720 0.05298 0.07385 0.08513 0.09013 Eigenvalues --- 0.10685 0.15970 0.16026 0.16286 0.17122 Eigenvalues --- 0.18876 0.19831 0.21950 0.22691 0.26979 Eigenvalues --- 0.27275 0.35141 0.35256 0.35305 0.35363 Eigenvalues --- 0.38428 0.41405 0.43606 0.45267 0.49921 Eigenvalues --- 0.64257 0.706401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08831313D-04. Quartic linear search produced a step of 0.83357. Iteration 1 RMS(Cart)= 0.00995907 RMS(Int)= 0.71840229 Iteration 2 RMS(Cart)= 0.00227550 RMS(Int)= 0.71645893 Iteration 3 RMS(Cart)= 0.00225736 RMS(Int)= 0.71423409 Iteration 4 RMS(Cart)= 0.00223972 RMS(Int)= 0.71098853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.71098853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65857 0.00075 -0.00089 -0.00024 -0.00095 2.65763 R2 2.57047 0.00074 0.00032 0.00151 0.00040 2.57087 R3 2.05519 -0.00020 0.00002 -0.00014 0.00000 2.05519 R4 2.66370 -0.00110 0.00029 0.00058 0.00052 2.66422 R5 2.05703 -0.00108 0.00094 -0.00179 0.00136 2.05838 R6 2.65923 0.00075 -0.00035 -0.00004 -0.00008 2.65915 R7 2.05588 -0.00022 0.00010 -0.00005 0.00004 2.05592 R8 2.66369 -0.00040 0.00051 0.00020 -0.00022 2.66346 R9 2.05457 -0.00013 -0.00005 -0.00006 0.00000 2.05458 R10 2.56541 0.00041 -0.00092 0.00035 -0.00040 2.56500 R11 2.05642 0.00012 -0.00001 0.00034 0.00008 2.05651 R12 6.57105 -0.00006 0.08002 0.11893 0.03531 6.60636 R13 5.99620 -0.00001 -0.15480 -0.19781 -0.03802 5.95818 R14 5.08146 0.00013 0.00098 0.00928 0.00241 5.08387 R15 5.22123 0.00010 -0.00246 0.00050 -0.00033 5.22091 R16 5.49696 0.00072 -0.02525 -0.01203 -0.00651 5.49045 R17 5.26938 -0.00047 0.00394 0.01082 0.00261 5.27200 R18 5.05556 0.00043 -0.00448 0.00201 -0.00042 5.05514 A1 2.15003 -0.00009 0.00043 -0.00135 0.00059 2.15062 A2 2.10927 -0.00023 0.00049 0.00050 -0.00020 2.10906 A3 2.02388 0.00032 -0.00093 0.00088 -0.00038 2.02349 A4 2.06949 0.00000 -0.00009 0.00094 -0.00095 2.06854 A5 2.12473 -0.00074 0.00235 0.00227 0.00462 2.12934 A6 2.08897 0.00074 -0.00226 -0.00321 -0.00367 2.08530 A7 2.07388 0.00017 -0.00025 0.00017 0.00065 2.07453 A8 2.08574 0.00016 -0.00171 -0.00145 -0.00089 2.08486 A9 2.12353 -0.00033 0.00198 0.00130 0.00024 2.12377 A10 2.06913 0.00017 0.00017 -0.00050 -0.00012 2.06901 A11 2.11682 -0.00001 0.00014 0.00075 0.00019 2.11701 A12 2.09717 -0.00015 -0.00033 -0.00020 -0.00006 2.09710 A13 2.15031 -0.00010 -0.00004 0.00036 -0.00028 2.15003 A14 2.10957 0.00002 0.00005 -0.00102 0.00000 2.10957 A15 2.02328 0.00008 -0.00001 0.00068 0.00029 2.02357 A16 2.05344 -0.00014 -0.00024 0.00047 0.00013 2.05357 A17 3.13380 0.00144 0.03352 0.07078 0.00721 3.14101 A18 1.58759 -0.00015 -0.02616 -0.03645 -0.00923 1.57836 A19 2.61385 -0.00035 -0.02262 -0.03403 -0.00822 2.60563 A20 2.84823 -0.00018 0.01554 0.01983 0.00433 2.85257 A21 2.40818 0.00037 -0.01885 -0.02367 -0.00566 2.40252 A22 2.38176 0.00029 0.00670 0.00888 0.00269 2.38445 A23 2.88946 -0.00028 -0.00790 -0.00898 -0.00302 2.88645 A24 3.47976 -0.00008 -0.03445 -0.07131 -0.01303 3.46673 A25 0.04451 -0.00013 -0.14718 0.07142 -0.01187 0.03264 D1 0.00822 -0.00028 0.00175 -0.00582 -0.00043 0.00778 D2 -3.13668 -0.00012 0.00188 -0.00655 -0.00112 -3.13780 D3 -3.13980 -0.00001 -0.00041 0.00200 0.00053 -3.13927 D4 -0.00151 0.00015 -0.00028 0.00127 -0.00016 -0.00167 D5 -0.01296 0.00044 -0.00176 0.00776 0.00093 -0.01203 D6 3.13477 0.00019 0.00030 0.00029 0.00001 3.13478 D7 0.00414 -0.00011 -0.00079 -0.00043 -0.00048 0.00366 D8 3.13683 0.00017 0.00096 0.00100 0.00012 3.13694 D9 -3.13422 -0.00026 -0.00093 0.00028 0.00018 -3.13404 D10 -0.00153 0.00002 0.00081 0.00171 0.00077 -0.00076 D11 0.34445 -0.00022 0.06334 0.06817 3.07530 -2.86343 D12 -2.80048 -0.00006 0.06348 0.06744 3.07462 0.27413 D13 -0.01092 0.00031 -0.00003 0.00422 0.00084 -0.01009 D14 -3.14049 -0.00004 0.00168 -0.00108 0.00018 -3.14031 D15 3.13977 0.00002 -0.00179 0.00277 0.00024 3.14001 D16 0.01021 -0.00033 -0.00008 -0.00253 -0.00042 0.00979 D17 0.00631 -0.00015 0.00000 -0.00230 -0.00034 0.00597 D18 -3.12773 -0.00040 0.00091 -0.00659 -0.00101 -3.12873 D19 3.13601 0.00019 -0.00168 0.00294 0.00031 3.13632 D20 0.00198 -0.00006 -0.00078 -0.00134 -0.00036 0.00162 D21 0.00553 -0.00022 0.00086 -0.00360 -0.00055 0.00499 D22 3.13991 0.00002 0.00000 0.00049 0.00009 3.14000 D23 -0.36055 -0.00018 -0.05417 -0.11074 -3.07671 2.84592 D24 -0.31991 -0.00010 -0.01961 -0.06086 -3.06518 2.89810 D25 3.08341 -0.00005 -0.02592 -0.04683 -0.01060 3.07281 D26 -0.00618 0.00016 -0.00637 0.03279 0.00251 -0.00367 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.040843 0.001800 NO RMS Displacement 0.013701 0.001200 NO Predicted change in Energy=-4.880442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:53:19 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616212 -0.301427 0.470004 2 6 0 -2.884725 -0.151386 1.842310 3 6 0 -1.798502 0.001927 2.727903 4 6 0 -0.491676 0.003451 2.206074 5 6 0 -0.321037 -0.161201 0.816721 6 7 0 -1.357530 -0.314863 -0.046093 7 1 0 -1.988972 0.123519 3.792121 8 1 0 -3.425514 -0.420191 -0.246733 9 1 0 -3.900884 -0.146914 2.234569 10 1 0 0.374647 0.117681 2.853001 11 1 0 0.673113 -0.177825 0.374352 12 47 0 -5.185303 0.151867 5.472247 13 47 0 -6.841632 -0.133251 3.371578 14 47 0 -7.853001 -0.425571 0.817236 15 47 0 -9.700856 -0.356205 2.906187 16 47 0 -11.918341 -0.377727 4.402274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406355 0.000000 3 C 2.420492 1.409844 0.000000 4 C 2.760533 2.425486 1.407161 0.000000 5 C 2.325446 2.761236 2.421184 1.409444 0.000000 6 N 1.360448 2.434156 2.826635 2.433780 1.357342 7 H 3.407414 2.163264 1.087945 2.184458 3.422876 8 H 1.087560 2.174583 3.416696 3.847485 3.291775 9 H 2.188137 1.089250 2.164611 3.412641 3.850428 10 H 3.847020 3.423069 2.179822 1.087234 2.169837 11 H 3.293036 3.848872 3.417660 2.178257 1.088257 12 Ag 5.641643 4.308255 4.361688 5.720144 6.740402 13 Ag 5.128507 4.242181 5.085838 6.457478 7.003301 14 Ag 5.249756 5.080327 6.363203 7.503468 7.536601 15 Ag 7.492008 6.901698 7.912474 9.242754 9.611706 16 Ag 10.099415 9.392064 10.264444 11.642047 12.140862 6 7 8 9 10 6 N 0.000000 7 H 3.914433 0.000000 8 H 2.080362 4.321067 0.000000 9 H 3.420274 2.480829 2.541165 0.000000 10 H 3.404744 2.543359 4.933445 4.328121 0.000000 11 H 2.078236 4.342655 4.152497 4.937896 2.513983 12 Ag 6.732144 3.611116 6.010894 3.495935 6.146109 13 Ag 6.464429 4.877612 4.984413 3.152931 7.239238 14 Ag 6.553528 6.598354 4.553537 4.207815 8.493153 15 Ag 8.850354 7.777415 7.023171 5.842479 10.086781 16 Ag 11.459610 9.960719 9.682107 8.308541 12.400130 11 12 13 14 15 11 H 0.000000 12 Ag 7.772920 0.000000 13 Ag 8.090535 2.690266 0.000000 14 Ag 8.541203 5.396219 2.762785 0.000000 15 Ag 10.679947 5.218527 2.905419 2.789821 0.000000 16 Ag 13.221530 6.838064 5.186047 5.420496 2.675066 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3171514 0.0813453 0.0647567 Leave Link 202 at Mon Jun 2 08:53:21 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1036.0404173138 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:53:24 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3003 LenP2D= 12636. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 08:53:33 2008, MaxMem= 62914560 cpu: 9.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:53:34 2008, MaxMem= 62914560 cpu: 0.2 (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= 7581.83555891363 Leave Link 401 at Mon Jun 2 08:54:02 2008, MaxMem= 62914560 cpu: 26.9 (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= 187416 LGW= 187415. 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= -977.304007921883 Grad=6.997D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.68D-05 Max=9.88D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-05 Max=5.58D-04 LinEq1: Iter= 2 NonCon= 1 RMS=8.04D-06 Max=1.68D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.76D-06 Max=1.52D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.75D-06 Max=9.47D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-06 Max=6.59D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-06 Max=4.06D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.13D-07 Max=2.03D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=1.04D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=5.01D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.39D-08 Max=1.86D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.76D-08 Max=1.49D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.25D-08 Max=4.22D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.92D-09 Max=1.41D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.87D-09 Max=1.46D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.20D-09 Max=3.87D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 33.01 degrees. ILin= 1 X=0.000D+00 Y=-9.773040079219D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040592859D+02 DE=-5.14D-05 ILin= 3 X=1.414D+00 Y=-9.773040504737D+02 DE=-4.26D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773040079240D+02 DE=-2.12D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773038875761D+02 DE= 1.20D-04 An expanding polynomial of degree 5 produced 1.0000 Iteration 2 EE= -977.304059285881 Delta-E= -0.000051363999 Grad=9.902D-06 QCNR: CnvC1=9.90D-11 CnvC2=9.90D-10 LinEq1: Iter= 0 NonCon= 1 RMS=4.75D-08 Max=1.06D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-08 Max=5.21D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.54D-08 Max=5.88D-07 LinEq1: Iter= 3 NonCon= 1 RMS=7.73D-09 Max=2.82D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.95D-09 Max=1.21D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.78D-09 Max=1.17D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.35D-09 Max=5.46D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.35D-10 Max=1.78D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.54D-10 Max=1.39D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-10 Max=8.24D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-10 Max=2.99D-09 LinEq1: Iter= 11 NonCon= 1 RMS=4.84D-11 Max=1.15D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.48D-11 Max=7.79D-10 Linear equations converged to 9.902D-11 9.902D-10 after 12 iterations. Angle between quadratic step and gradient= 56.96 degrees. ILin= 1 X=0.000D+00 Y=-9.773040592859D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040592859D+02 DE=-1.86D-11 Iteration 3 EE= -977.304059285900 Delta-E= -0.000000000019 Grad=1.560D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304059286 a.u. after 3 cycles Convg = 0.1560D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 09:09:59 2008, MaxMem= 62914560 cpu: 953.1 (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= 3240 NPrTT= 20363 LenC2= 3003 LenP2D= 12636. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:10:14 2008, MaxMem= 62914560 cpu: 14.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:10:15 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 Mon Jun 2 09:11:45 2008, MaxMem= 62914560 cpu: 89.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.48976770D+01 4.67843516D-01-6.07878766D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968106 -0.000897702 -0.001278584 2 6 0.000370593 0.000951008 0.004319534 3 6 -0.001733934 0.000796567 -0.000619149 4 6 0.000704211 -0.000981738 -0.000190473 5 6 0.000409870 -0.000445082 0.000733456 6 7 0.000177472 0.000733793 -0.000538479 7 1 0.000327984 -0.000258680 -0.000130138 8 1 -0.000015747 -0.000012173 0.000308052 9 1 0.000565381 -0.000459055 -0.002650175 10 1 -0.000098066 0.000257691 -0.000142041 11 1 0.000083127 0.000248671 -0.000060646 12 47 0.000162560 0.000038424 -0.000123856 13 47 0.000781587 0.000116766 0.000727512 14 47 -0.000364213 0.000016591 0.000235110 15 47 0.000029242 -0.000118120 -0.000746260 16 47 -0.000431961 0.000013040 0.000156136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319534 RMS 0.000919008 Leave Link 716 at Mon Jun 2 09:11:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001824021 RMS 0.000456959 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 46 Trust test=-1.45D-05 RLast= 6.15D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.45983. Iteration 1 RMS(Cart)= 0.00610915 RMS(Int)= 0.32206954 Iteration 2 RMS(Cart)= 0.00030558 RMS(Int)= 0.27471301 Iteration 3 RMS(Cart)= 0.00013272 RMS(Int)= 0.22772189 Iteration 4 RMS(Cart)= 0.00012741 RMS(Int)= 0.18166204 Iteration 5 RMS(Cart)= 0.00019740 RMS(Int)= 0.13409686 Iteration 6 RMS(Cart)= 0.00025995 RMS(Int)= 0.08823324 Iteration 7 RMS(Cart)= 0.00029360 RMS(Int)= 0.04226185 Iteration 8 RMS(Cart)= 0.00149048 RMS(Int)= 0.00593215 Iteration 9 RMS(Cart)= 0.00071658 RMS(Int)= 0.00148220 Iteration 10 RMS(Cart)= 0.00004790 RMS(Int)= 0.00040194 Iteration 11 RMS(Cart)= 0.00000825 RMS(Int)= 0.00040120 Iteration 12 RMS(Cart)= 0.00000013 RMS(Int)= 0.00040120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00100 0.00044 0.00000 0.00074 2.65837 R2 2.57087 0.00058 -0.00018 0.00000 -0.00020 2.57067 R3 2.05519 -0.00019 0.00000 0.00000 0.00000 2.05519 R4 2.66422 -0.00110 -0.00024 0.00000 -0.00037 2.66385 R5 2.05838 -0.00152 -0.00062 0.00000 -0.00120 2.05718 R6 2.65915 0.00067 0.00004 0.00000 0.00005 2.65920 R7 2.05592 -0.00022 -0.00002 0.00000 -0.00002 2.05590 R8 2.66346 -0.00024 0.00010 0.00000 0.00025 2.66371 R9 2.05458 -0.00014 0.00000 0.00000 0.00000 2.05457 R10 2.56500 0.00056 0.00019 0.00000 0.00032 2.56532 R11 2.05651 0.00010 -0.00004 0.00000 -0.00004 2.05647 R12 6.60636 -0.00012 -0.01624 0.00000 -0.01606 6.59030 R13 5.95818 -0.00001 0.01748 0.00000 0.01760 5.97578 R14 5.08387 0.00009 -0.00111 0.00000 -0.00148 5.08238 R15 5.22091 0.00011 0.00015 0.00000 0.00015 5.22106 R16 5.49045 0.00082 0.00299 0.00000 0.00299 5.49344 R17 5.27200 -0.00053 -0.00120 0.00000 -0.00120 5.27079 R18 5.05514 0.00045 0.00019 0.00000 0.00019 5.05534 A1 2.15062 -0.00024 -0.00027 0.00000 -0.00056 2.15005 A2 2.10906 -0.00013 0.00009 0.00000 0.00024 2.10930 A3 2.02349 0.00037 0.00018 0.00000 0.00032 2.02382 A4 2.06854 0.00020 0.00044 0.00000 0.00087 2.06940 A5 2.12934 -0.00114 -0.00212 0.00000 -0.00361 2.12573 A6 2.08530 0.00094 0.00169 0.00000 0.00274 2.08804 A7 2.07453 0.00006 -0.00030 0.00000 -0.00055 2.07397 A8 2.08486 0.00026 0.00041 0.00000 0.00054 2.08539 A9 2.12377 -0.00032 -0.00011 0.00000 0.00002 2.12379 A10 2.06901 0.00015 0.00005 0.00000 0.00008 2.06909 A11 2.11701 -0.00003 -0.00009 0.00000 -0.00010 2.11691 A12 2.09710 -0.00011 0.00003 0.00000 0.00002 2.09712 A13 2.15003 -0.00002 0.00013 0.00000 0.00026 2.15029 A14 2.10957 0.00001 0.00000 0.00000 -0.00006 2.10950 A15 2.02357 0.00002 -0.00013 0.00000 -0.00020 2.02337 A16 2.05357 -0.00015 -0.00006 0.00000 -0.00009 2.05348 A17 3.14101 -0.00182 -0.00331 0.00000 -0.00207 3.13893 A18 1.57836 -0.00015 0.00424 0.00000 0.00422 1.58258 A19 2.60563 -0.00037 0.00378 0.00000 0.00376 2.60938 A20 2.85257 -0.00018 -0.00199 0.00000 -0.00197 2.85059 A21 2.40252 0.00040 0.00260 0.00000 0.00259 2.40511 A22 2.38445 0.00027 -0.00124 0.00000 -0.00123 2.38322 A23 2.88645 -0.00026 0.00139 0.00000 0.00140 2.88784 A24 3.46673 0.00016 0.00599 0.00000 0.00380 3.47054 A25 0.03264 -0.00013 0.00546 0.00000 0.00556 0.03821 D1 0.00778 -0.00026 0.00020 0.00000 0.00023 0.00802 D2 -3.13780 -0.00009 0.00052 0.00000 0.00048 -3.13732 D3 -3.13927 -0.00003 -0.00024 0.00000 -0.00021 -3.13949 D4 -0.00167 0.00014 0.00007 0.00000 0.00004 -0.00163 D5 -0.01203 0.00041 -0.00043 0.00000 -0.00044 -0.01247 D6 3.13478 0.00019 -0.00001 0.00000 -0.00001 3.13477 D7 0.00366 -0.00010 0.00022 0.00000 0.00019 0.00385 D8 3.13694 0.00016 -0.00005 0.00000 -0.00008 3.13686 D9 -3.13404 -0.00026 -0.00008 0.00000 -0.00004 -3.13409 D10 -0.00076 0.00000 -0.00035 0.00000 -0.00031 -0.00107 D11 -2.86343 -0.00021 -1.41413 0.00000 -1.41392 2.00583 D12 0.27413 -0.00004 -1.41382 0.00000 -1.41367 -1.13954 D13 -0.01009 0.00029 -0.00038 0.00000 -0.00037 -0.01046 D14 -3.14031 -0.00004 -0.00008 0.00000 -0.00007 -3.14038 D15 3.14001 0.00002 -0.00011 0.00000 -0.00010 3.13991 D16 0.00979 -0.00031 0.00019 0.00000 0.00020 0.00999 D17 0.00597 -0.00015 0.00016 0.00000 0.00016 0.00613 D18 -3.12873 -0.00038 0.00046 0.00000 0.00046 -3.12827 D19 3.13632 0.00018 -0.00014 0.00000 -0.00013 3.13619 D20 0.00162 -0.00005 0.00016 0.00000 0.00017 0.00179 D21 0.00499 -0.00020 0.00025 0.00000 0.00024 0.00523 D22 3.14000 0.00002 -0.00004 0.00000 -0.00004 3.13996 D23 2.84592 -0.00014 1.41478 0.00000 1.41478 -2.02249 D24 2.89810 -0.00011 1.40947 0.00000 1.40984 -1.97524 D25 3.07281 -0.00006 0.00487 0.00000 0.00513 3.07794 D26 -0.00367 0.00015 -0.00115 0.00000 -0.00141 -0.00508 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.024673 0.001800 NO RMS Displacement 0.006257 0.001200 NO Predicted change in Energy=-1.126900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:11:51 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613719 -0.299372 0.470936 2 6 0 -2.880895 -0.149048 1.843872 3 6 0 -1.794620 0.002931 2.729319 4 6 0 -0.488084 0.003168 2.206689 5 6 0 -0.318317 -0.161824 0.817135 6 7 0 -1.355315 -0.314489 -0.045512 7 1 0 -1.984343 0.124740 3.793637 8 1 0 -3.423623 -0.417312 -0.245256 9 1 0 -3.897498 -0.144070 2.233201 10 1 0 0.378685 0.116400 2.853192 11 1 0 0.675610 -0.179841 0.374367 12 47 0 -5.184346 0.149819 5.461185 13 47 0 -6.848988 -0.136740 3.368302 14 47 0 -7.866057 -0.430465 0.816299 15 47 0 -9.710713 -0.356901 2.907084 16 47 0 -11.924202 -0.375113 4.409302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406747 0.000000 3 C 2.421282 1.409648 0.000000 4 C 2.760922 2.424944 1.407189 0.000000 5 C 2.325434 2.760645 2.421377 1.409576 0.000000 6 N 1.360340 2.434037 2.827266 2.434215 1.357510 7 H 3.408274 2.163411 1.087936 2.184486 3.423059 8 H 1.087559 2.175081 3.417360 3.847886 3.291941 9 H 2.185815 1.088615 2.165603 3.412695 3.849168 10 H 3.847401 3.422580 2.179788 1.087233 2.169965 11 H 3.292916 3.848262 3.417784 2.178320 1.088236 12 Ag 5.631384 4.298855 4.356020 5.715604 6.733689 13 Ag 5.134071 4.250858 5.096512 6.467613 7.011330 14 Ag 5.265313 5.097739 6.380425 7.520353 7.552520 15 Ag 7.503696 6.915203 7.926260 9.256192 9.624087 16 Ag 10.109479 9.402868 10.274905 11.652442 12.150956 6 7 8 9 10 6 N 0.000000 7 H 3.915056 0.000000 8 H 2.080473 4.321805 0.000000 9 H 3.418225 2.483421 2.538103 0.000000 10 H 3.405129 2.543307 4.933840 4.328738 0.000000 11 H 2.078241 4.342756 4.152594 4.936584 2.514059 12 Ag 6.723152 3.608513 5.998771 3.487439 6.144108 13 Ag 6.470406 4.890199 4.986947 3.162246 7.250426 14 Ag 6.568556 6.615689 4.567525 4.223635 8.510215 15 Ag 8.861845 7.791966 7.033377 5.856013 10.100637 16 Ag 11.469543 9.971443 9.691570 8.319662 12.410645 11 12 13 14 15 11 H 0.000000 12 Ag 7.766819 0.000000 13 Ag 8.098461 2.689480 0.000000 14 Ag 8.556763 5.394744 2.762865 0.000000 15 Ag 10.692133 5.221895 2.907003 2.789184 0.000000 16 Ag 13.231557 6.841613 5.186357 5.420450 2.675168 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3180064 0.0811556 0.0646704 Leave Link 202 at Mon Jun 2 09:11:53 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1035.6893735678 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:11:54 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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12631. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 09:12:04 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:12:04 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. 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= 7582.11537720016 Leave Link 401 at Mon Jun 2 09:12:32 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.304065215857 Grad=2.046D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.92D-05 Max=5.09D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.53D-06 Max=2.30D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-06 Max=1.08D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-06 Max=6.38D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-06 Max=4.11D-05 LinEq1: Iter= 5 NonCon= 1 RMS=6.69D-07 Max=1.71D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.03D-07 Max=1.25D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=7.06D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-07 Max=3.39D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-08 Max=2.74D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-08 Max=1.19D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.22D-08 Max=6.12D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.37D-09 Max=1.94D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.41D-09 Max=8.05D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 40.32 degrees. ILin= 1 X=0.000D+00 Y=-9.773040652159D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040714045D+02 DE=-6.19D-06 ILin= 3 X=1.414D+00 Y=-9.773040703426D+02 DE=-5.13D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.304071404497 Delta-E= -0.000006188640 Grad=1.299D-05 QCNR: CnvC1=1.30D-10 CnvC2=1.30D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-08 Max=3.29D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-08 Max=3.17D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-09 Max=1.43D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.03D-09 Max=5.05D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.43D-09 Max=4.31D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.56D-10 Max=2.09D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.38D-10 Max=1.87D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-10 Max=7.59D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.54D-10 Max=3.96D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.89D-11 Max=1.73D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.48D-11 Max=1.01D-09 Linear equations converged to 1.299D-10 1.299D-09 after 10 iterations. Angle between quadratic step and gradient= 45.16 degrees. ILin= 1 X=0.000D+00 Y=-9.773040714045D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773040714045D+02 DE=-2.23D-11 Iteration 3 EE= -977.304071404519 Delta-E= -0.000000000022 Grad=9.876D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304071405 a.u. after 3 cycles Convg = 0.9876D-07 28 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 09:25:31 2008, MaxMem= 62914560 cpu: 776.3 (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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12631. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:25:47 2008, MaxMem= 62914560 cpu: 14.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:25:47 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 Mon Jun 2 09:27:18 2008, MaxMem= 62914560 cpu: 89.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49101687D+01 4.69717199D-01-6.07702017D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705280 -0.000880092 -0.000888136 2 6 0.000321587 0.000853428 0.003564953 3 6 -0.001738840 0.000829965 -0.000686750 4 6 0.000721709 -0.001018004 -0.000318814 5 6 0.000345598 -0.000464081 0.000771397 6 7 0.000299126 0.000774218 -0.000529142 7 1 0.000296196 -0.000272823 -0.000135984 8 1 -0.000018436 -0.000002782 0.000331187 9 1 0.000297421 -0.000407434 -0.002154984 10 1 -0.000086445 0.000260157 -0.000156898 11 1 0.000099449 0.000258555 -0.000056674 12 47 0.000184778 0.000046059 -0.000058100 13 47 0.000709331 0.000108443 0.000657613 14 47 -0.000348143 0.000016709 0.000216338 15 47 0.000048203 -0.000115032 -0.000701987 16 47 -0.000426252 0.000012714 0.000145981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564953 RMS 0.000798157 Leave Link 716 at Mon Jun 2 09:27:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001092400 RMS 0.000353056 Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 48 Eigenvalues --- 0.00000 0.00021 0.00085 0.00152 0.00336 Eigenvalues --- 0.00591 0.01739 0.01962 0.01996 0.02111 Eigenvalues --- 0.02157 0.02882 0.03248 0.03671 0.04307 Eigenvalues --- 0.04803 0.05776 0.07532 0.08396 0.10197 Eigenvalues --- 0.13923 0.16023 0.16196 0.16443 0.17029 Eigenvalues --- 0.19534 0.21735 0.22575 0.25922 0.26914 Eigenvalues --- 0.34384 0.35146 0.35241 0.35303 0.35629 Eigenvalues --- 0.37879 0.41164 0.43461 0.45401 0.49670 Eigenvalues --- 0.63755 0.694601000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.23834927D-05. Quartic linear search produced a step of -0.05533. Iteration 1 RMS(Cart)= 0.01532316 RMS(Int)= 0.00772748 Iteration 2 RMS(Cart)= 0.00016401 RMS(Int)= 0.00004939 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00004938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65837 0.00071 0.00001 0.00080 0.00083 2.65920 R2 2.57067 0.00067 -0.00001 0.00053 0.00051 2.57118 R3 2.05519 -0.00020 0.00000 -0.00024 -0.00024 2.05495 R4 2.66385 -0.00109 -0.00001 -0.00075 -0.00077 2.66308 R5 2.05718 -0.00098 -0.00001 -0.00170 -0.00174 2.05544 R6 2.65920 0.00072 0.00000 0.00060 0.00061 2.65981 R7 2.05590 -0.00022 0.00000 -0.00025 -0.00025 2.05565 R8 2.66371 -0.00042 0.00000 -0.00041 -0.00041 2.66331 R9 2.05457 -0.00014 0.00000 -0.00019 -0.00019 2.05438 R10 2.56532 0.00039 0.00000 0.00064 0.00065 2.56597 R11 2.05647 0.00011 0.00000 0.00012 0.00011 2.05658 R12 6.59030 -0.00012 -0.00107 -0.02211 -0.02314 6.56717 R13 5.97578 -0.00004 0.00113 -0.00257 -0.00145 5.97433 R14 5.08238 0.00020 -0.00005 0.00086 0.00077 5.08315 R15 5.22106 0.00011 0.00001 0.00037 0.00035 5.22141 R16 5.49344 0.00077 0.00019 0.00264 0.00285 5.49629 R17 5.27079 -0.00050 -0.00008 -0.00561 -0.00568 5.26511 R18 5.05534 0.00044 0.00001 0.00167 0.00168 5.05702 A1 2.15005 -0.00003 0.00000 -0.00061 -0.00064 2.14942 A2 2.10930 -0.00025 0.00000 -0.00030 -0.00029 2.10901 A3 2.02382 0.00028 0.00000 0.00093 0.00094 2.02476 A4 2.06940 -0.00008 0.00000 0.00042 0.00045 2.06985 A5 2.12573 -0.00044 -0.00006 -0.00340 -0.00355 2.12218 A6 2.08804 0.00052 0.00005 0.00299 0.00311 2.09115 A7 2.07397 0.00021 -0.00001 0.00015 0.00012 2.07410 A8 2.08539 0.00016 0.00002 0.00101 0.00103 2.08643 A9 2.12379 -0.00036 -0.00001 -0.00112 -0.00113 2.12265 A10 2.06909 0.00016 0.00000 -0.00012 -0.00012 2.06897 A11 2.11691 -0.00002 0.00000 0.00032 0.00031 2.11722 A12 2.09712 -0.00014 0.00000 -0.00013 -0.00014 2.09698 A13 2.15029 -0.00012 0.00000 0.00016 0.00017 2.15045 A14 2.10950 0.00004 0.00000 -0.00012 -0.00012 2.10938 A15 2.02337 0.00008 0.00000 -0.00001 -0.00002 2.02335 A16 2.05348 -0.00014 0.00000 0.00011 0.00010 2.05357 A17 3.13893 -0.00084 -0.00028 -0.00283 -0.00298 3.13595 A18 1.58258 -0.00014 0.00028 0.00218 0.00259 1.58517 A19 2.60938 -0.00036 0.00025 -0.00001 0.00022 2.60961 A20 2.85059 -0.00020 -0.00013 -0.00282 -0.00309 2.84750 A21 2.40511 0.00041 0.00017 0.00445 0.00459 2.40970 A22 2.38322 0.00029 -0.00008 0.00111 0.00087 2.38409 A23 2.88784 -0.00026 0.00009 -0.00110 -0.00117 2.88667 A24 3.47054 0.00051 0.00051 0.00139 0.00176 3.47229 A25 0.03821 0.00002 0.00035 -0.04292 -0.04254 -0.00433 D1 0.00802 -0.00023 0.00001 -0.00463 -0.00461 0.00341 D2 -3.13732 -0.00015 0.00004 -0.00331 -0.00328 -3.14060 D3 -3.13949 0.00001 -0.00002 0.00059 0.00058 -3.13891 D4 -0.00163 0.00009 0.00001 0.00191 0.00191 0.00027 D5 -0.01247 0.00040 -0.00003 0.00785 0.00781 -0.00466 D6 3.13477 0.00018 0.00000 0.00287 0.00286 3.13763 D7 0.00385 -0.00014 0.00002 -0.00238 -0.00237 0.00148 D8 3.13686 0.00013 0.00000 0.00273 0.00273 3.13959 D9 -3.13409 -0.00022 -0.00001 -0.00366 -0.00366 -3.13775 D10 -0.00107 0.00006 -0.00003 0.00145 0.00143 0.00036 D11 2.00583 0.00006 -0.09192 0.03526 -0.05661 1.94923 D12 -1.13954 0.00014 -0.09189 0.03659 -0.05527 -1.19480 D13 -0.01046 0.00031 -0.00003 0.00572 0.00570 -0.00476 D14 -3.14038 -0.00003 -0.00001 -0.00035 -0.00036 -3.14074 D15 3.13991 0.00003 -0.00001 0.00048 0.00048 3.14039 D16 0.00999 -0.00031 0.00001 -0.00559 -0.00557 0.00441 D17 0.00613 -0.00014 0.00001 -0.00253 -0.00251 0.00362 D18 -3.12827 -0.00039 0.00003 -0.00799 -0.00796 -3.13623 D19 3.13619 0.00020 -0.00001 0.00348 0.00347 3.13966 D20 0.00179 -0.00005 0.00001 -0.00199 -0.00197 -0.00019 D21 0.00523 -0.00022 0.00002 -0.00418 -0.00417 0.00106 D22 3.13996 0.00002 0.00000 0.00103 0.00103 3.14099 D23 -2.02249 -0.00014 0.09195 -0.03202 0.05994 -1.96255 D24 -1.97524 0.00033 0.09158 -0.00887 0.08279 -1.89245 D25 3.07794 0.00025 0.00030 -0.01032 -0.00996 3.06798 D26 -0.00508 -0.00016 -0.00006 0.00367 0.00355 -0.00153 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.079942 0.001800 NO RMS Displacement 0.015351 0.001200 NO Predicted change in Energy=-2.147284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:27:22 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616076 -0.292614 0.472765 2 6 0 -2.880818 -0.144160 1.846829 3 6 0 -1.793318 -0.001153 2.731622 4 6 0 -0.486700 -0.010396 2.208411 5 6 0 -0.319159 -0.168568 0.818012 6 7 0 -1.357975 -0.308813 -0.045100 7 1 0 -1.980315 0.116522 3.796751 8 1 0 -3.427653 -0.403153 -0.242522 9 1 0 -3.897392 -0.135634 2.233586 10 1 0 0.381231 0.096063 2.854332 11 1 0 0.674238 -0.186140 0.373892 12 47 0 -5.176602 0.192122 5.448113 13 47 0 -6.849198 -0.126520 3.365713 14 47 0 -7.870871 -0.418666 0.815168 15 47 0 -9.710364 -0.377721 2.907387 16 47 0 -11.925450 -0.399287 4.408792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407188 0.000000 3 C 2.421635 1.409243 0.000000 4 C 2.761586 2.424961 1.407510 0.000000 5 C 2.326029 2.760644 2.421379 1.409361 0.000000 6 N 1.360612 2.434246 2.827430 2.434437 1.357855 7 H 3.408881 2.163575 1.087803 2.183991 3.422514 8 H 1.087434 2.175200 3.417336 3.848446 3.292795 9 H 2.183324 1.087693 2.166391 3.413083 3.848206 10 H 3.847958 3.422533 2.180178 1.087130 2.169603 11 H 3.293521 3.848341 3.417886 2.178102 1.088297 12 Ag 5.616525 4.284036 4.343189 5.703671 6.720319 13 Ag 5.129918 4.249160 5.097029 6.467937 7.009562 14 Ag 5.267447 5.102970 6.386216 7.525542 7.555853 15 Ag 7.500904 6.915348 7.927945 9.257401 9.623096 16 Ag 10.107826 9.403942 10.277719 11.654952 12.151252 6 7 8 9 10 6 N 0.000000 7 H 3.915103 0.000000 8 H 2.081212 4.322104 0.000000 9 H 3.416290 2.486414 2.534429 0.000000 10 H 3.405212 2.542729 4.934301 4.329622 0.000000 11 H 2.078580 4.342145 4.153622 4.935668 2.513579 12 Ag 6.708818 3.598467 5.983018 3.475196 6.134039 13 Ag 6.466870 4.893964 4.980247 3.161479 7.251907 14 Ag 6.570384 6.623814 4.567399 4.228540 8.515887 15 Ag 8.859138 7.796724 7.028160 5.856898 10.102850 16 Ag 11.468081 9.977293 9.687482 8.321704 12.414352 11 12 13 14 15 11 H 0.000000 12 Ag 7.753911 0.000000 13 Ag 8.096706 2.689888 0.000000 14 Ag 8.559654 5.394101 2.763050 0.000000 15 Ag 10.690897 5.228289 2.908511 2.786179 0.000000 16 Ag 13.231705 6.853970 5.189485 5.417945 2.676058 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3186993 0.0810646 0.0646542 Leave Link 202 at Mon Jun 2 09:27:25 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1035.7696436924 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:27:25 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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12630. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 09:27:35 2008, MaxMem= 62914560 cpu: 9.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:27:36 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= 7582.11814173259 Leave Link 401 at Mon Jun 2 09:28:03 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.303970340854 Grad=9.315D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-04 Max=2.85D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-05 Max=6.23D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.31D-05 Max=3.68D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.92D-06 Max=2.04D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.13D-06 Max=1.58D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.34D-06 Max=7.10D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.05D-07 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.47D-07 Max=1.08D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.76D-07 Max=4.11D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.05D-08 Max=1.66D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.95D-08 Max=8.70D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-08 Max=5.60D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.77D-09 Max=1.55D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.27D-09 Max=1.16D-07 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 33.06 degrees. ILin= 1 X=0.000D+00 Y=-9.773039703409D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041035752D+02 DE=-1.33D-04 ILin= 3 X=1.414D+00 Y=-9.773040807102D+02 DE=-1.10D-04 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773039703203D+02 DE= 2.06D-08 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773036580984D+02 DE= 3.12D-04 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773029043481D+02 DE= 1.07D-03 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773012140555D+02 DE= 2.76D-03 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.772975753379D+02 DE= 6.40D-03 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.772899345549D+02 DE= 1.40D-02 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.772741465567D+02 DE= 2.98D-02 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.772418857036D+02 DE= 6.21D-02 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.771765255210D+02 DE= 1.27D-01 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.770451524209D+02 DE= 2.59D-01 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.767836489375D+02 DE= 5.20D-01 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.762711328533D+02 DE= 1.03D+00 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.752957264163D+02 DE= 2.01D+00 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -977.304103575158 Delta-E= -0.000133234304 Grad=1.793D-05 QCNR: CnvC1=1.79D-10 CnvC2=1.79D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.79D-07 Max=3.20D-06 LinEq1: Iter= 1 NonCon= 1 RMS=9.26D-08 Max=2.86D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.45D-08 Max=2.32D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.98D-08 Max=7.92D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.80D-08 Max=5.94D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-08 Max=4.15D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.31D-09 Max=1.64D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.49D-09 Max=1.29D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.00D-09 Max=3.98D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-09 Max=3.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.96D-10 Max=1.51D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-10 Max=6.66D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-10 Max=3.20D-09 LinEq1: Iter= 13 NonCon= 0 RMS=5.64D-11 Max=1.62D-09 Linear equations converged to 1.793D-10 1.793D-09 after 13 iterations. Angle between quadratic step and gradient= 47.52 degrees. ILin= 1 X=0.000D+00 Y=-9.773041035752D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041035753D+02 DE=-1.37D-10 Iteration 3 EE= -977.304103575295 Delta-E= -0.000000000137 Grad=2.618D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304103575 a.u. after 3 cycles Convg = 0.2618D-06 45 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 09:50:08 2008, MaxMem= 62914560 cpu: 1319.6 (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= 3240 NPrTT= 20363 LenC2= 3000 LenP2D= 12630. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:50:23 2008, MaxMem= 62914560 cpu: 14.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:50:24 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 Mon Jun 2 09:51:55 2008, MaxMem= 62914560 cpu: 89.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49118855D+01 4.59795663D-01-6.07284755D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084819 -0.000228902 -0.000546354 2 6 0.000548750 0.000520632 0.002625520 3 6 -0.001333851 0.000289009 -0.000545711 4 6 0.000393107 -0.000558449 -0.000385432 5 6 0.000174049 -0.000055152 0.000468241 6 7 0.000176542 0.000219760 -0.000363806 7 1 0.000147150 -0.000109584 -0.000078109 8 1 -0.000010880 -0.000061758 0.000228843 9 1 -0.000153342 -0.000293886 -0.001579494 10 1 -0.000054895 0.000125886 -0.000066554 11 1 0.000055169 0.000081821 -0.000049101 12 47 0.000140703 0.000016090 -0.000051749 13 47 0.000688703 0.000163877 0.000658462 14 47 -0.000232383 -0.000040832 0.000116669 15 47 -0.000091193 -0.000047555 -0.000547275 16 47 -0.000362809 -0.000020956 0.000115850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625520 RMS 0.000564247 Leave Link 716 at Mon Jun 2 09:51:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001048325 RMS 0.000251203 Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 Trust test= 1.50D+00 RLast= 1.40D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00000 0.00021 0.00085 0.00153 0.00332 Eigenvalues --- 0.00509 0.01754 0.01953 0.02001 0.02123 Eigenvalues --- 0.02131 0.02932 0.03144 0.03914 0.04109 Eigenvalues --- 0.04648 0.05790 0.07247 0.08248 0.09074 Eigenvalues --- 0.12986 0.15818 0.16028 0.16325 0.17032 Eigenvalues --- 0.18727 0.21755 0.22418 0.25799 0.26963 Eigenvalues --- 0.33556 0.35137 0.35209 0.35291 0.35474 Eigenvalues --- 0.37294 0.40770 0.43363 0.44781 0.47043 Eigenvalues --- 0.64083 0.666941000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07337039D-05. Quartic linear search produced a step of 0.98723. Iteration 1 RMS(Cart)= 0.03825233 RMS(Int)= 0.01173663 Iteration 2 RMS(Cart)= 0.00076737 RMS(Int)= 0.00015462 Iteration 3 RMS(Cart)= 0.00004315 RMS(Int)= 0.00015413 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65920 0.00055 0.00082 0.00103 0.00197 2.66117 R2 2.57118 0.00033 0.00051 0.00028 0.00078 2.57196 R3 2.05495 -0.00013 -0.00023 -0.00018 -0.00042 2.05453 R4 2.66308 -0.00105 -0.00076 -0.00186 -0.00267 2.66041 R5 2.05544 -0.00039 -0.00172 -0.00050 -0.00245 2.05299 R6 2.65981 0.00051 0.00060 0.00116 0.00176 2.66157 R7 2.05565 -0.00011 -0.00025 -0.00012 -0.00037 2.05528 R8 2.66331 -0.00029 -0.00040 -0.00069 -0.00103 2.66227 R9 2.05438 -0.00007 -0.00019 -0.00018 -0.00038 2.05400 R10 2.56597 0.00013 0.00064 0.00040 0.00110 2.56707 R11 2.05658 0.00007 0.00011 0.00017 0.00028 2.05687 R12 6.56717 -0.00006 -0.02284 -0.01780 -0.04056 6.52661 R13 5.97433 -0.00001 -0.00143 0.02033 0.01895 5.99328 R14 5.08315 0.00011 0.00076 0.00092 0.00153 5.08468 R15 5.22141 0.00009 0.00035 0.00055 0.00085 5.22226 R16 5.49629 0.00074 0.00281 0.01351 0.01633 5.51262 R17 5.26511 -0.00035 -0.00561 -0.00489 -0.01046 5.25465 R18 5.05702 0.00037 0.00166 0.00303 0.00469 5.06171 A1 2.14942 0.00017 -0.00063 0.00071 -0.00004 2.14937 A2 2.10901 -0.00026 -0.00029 -0.00113 -0.00136 2.10765 A3 2.02476 0.00010 0.00093 0.00042 0.00141 2.02616 A4 2.06985 -0.00013 0.00044 -0.00051 0.00009 2.06994 A5 2.12218 -0.00019 -0.00351 -0.00207 -0.00615 2.11603 A6 2.09115 0.00032 0.00307 0.00258 0.00606 2.09722 A7 2.07410 0.00009 0.00012 0.00005 0.00006 2.07416 A8 2.08643 0.00008 0.00102 0.00097 0.00203 2.08846 A9 2.12265 -0.00018 -0.00112 -0.00102 -0.00209 2.12056 A10 2.06897 0.00020 -0.00012 0.00066 0.00054 2.06950 A11 2.11722 -0.00009 0.00030 -0.00028 0.00001 2.11723 A12 2.09698 -0.00011 -0.00014 -0.00038 -0.00053 2.09645 A13 2.15045 -0.00011 0.00016 -0.00045 -0.00024 2.15021 A14 2.10938 0.00007 -0.00012 0.00024 0.00009 2.10947 A15 2.02335 0.00004 -0.00002 0.00020 0.00015 2.02350 A16 2.05357 -0.00022 0.00009 -0.00046 -0.00039 2.05318 A17 3.13595 -0.00052 -0.00294 -0.00317 -0.00586 3.13009 A18 1.58517 -0.00017 0.00256 0.00343 0.00618 1.59135 A19 2.60961 -0.00034 0.00022 0.00058 0.00063 2.61024 A20 2.84750 -0.00020 -0.00306 -0.00347 -0.00663 2.84086 A21 2.40970 0.00037 0.00453 0.00630 0.01074 2.42044 A22 2.38409 0.00028 0.00086 0.00056 0.00126 2.38535 A23 2.88667 -0.00025 -0.00116 0.00058 -0.00074 2.88593 A24 3.47229 0.00022 0.00174 0.00017 0.00106 3.47335 A25 6.27886 0.00005 -0.04199 -0.08356 -0.12558 6.15328 D1 0.00341 -0.00008 -0.00455 0.00017 -0.00439 -0.00098 D2 -3.14060 -0.00005 -0.00324 0.00073 -0.00250 3.14009 D3 -3.13891 -0.00004 0.00057 -0.00294 -0.00238 -3.14129 D4 0.00027 -0.00001 0.00188 -0.00239 -0.00050 -0.00022 D5 -0.00466 0.00014 0.00771 -0.00112 0.00659 0.00194 D6 3.13763 0.00010 0.00282 0.00185 0.00468 -3.14088 D7 0.00148 -0.00007 -0.00234 -0.00039 -0.00272 -0.00124 D8 3.13959 0.00005 0.00269 0.00101 0.00373 -3.13987 D9 -3.13775 -0.00009 -0.00361 -0.00093 -0.00457 3.14087 D10 0.00036 0.00003 0.00142 0.00047 0.00188 0.00224 D11 1.94923 0.00013 -0.05588 0.16793 0.11196 2.06119 D12 -1.19480 0.00016 -0.05456 0.16848 0.11387 -1.08094 D13 -0.00476 0.00015 0.00563 0.00153 0.00715 0.00239 D14 -3.14074 -0.00001 -0.00035 0.00097 0.00061 -3.14013 D15 3.14039 0.00002 0.00048 0.00009 0.00057 3.14096 D16 0.00441 -0.00014 -0.00550 -0.00047 -0.00597 -0.00155 D17 0.00362 -0.00009 -0.00248 -0.00262 -0.00509 -0.00147 D18 -3.13623 -0.00016 -0.00786 0.00085 -0.00700 3.13995 D19 3.13966 0.00007 0.00343 -0.00206 0.00137 3.14103 D20 -0.00019 0.00001 -0.00195 0.00141 -0.00054 -0.00073 D21 0.00106 -0.00005 -0.00412 0.00237 -0.00174 -0.00068 D22 3.14099 0.00001 0.00102 -0.00094 0.00008 3.14107 D23 -1.96255 0.00015 0.05917 -0.13207 -0.07287 -2.03542 D24 -1.89245 0.00014 0.08173 -0.12699 -0.04541 -1.93786 D25 3.06798 0.00008 -0.00983 -0.01802 -0.02796 3.04002 D26 -0.00153 -0.00011 0.00350 -0.00270 0.00090 -0.00063 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.189203 0.001800 NO RMS Displacement 0.037879 0.001200 NO Predicted change in Energy=-2.717908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:51:59 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 -2.614596 -0.263295 0.472717 2 6 0 -2.877087 -0.130434 1.849876 3 6 0 -1.788590 -0.017612 2.735558 4 6 0 -0.481286 -0.043359 2.212100 5 6 0 -0.315564 -0.178380 0.819597 6 7 0 -1.356632 -0.287003 -0.046269 7 1 0 -1.971459 0.084165 3.802839 8 1 0 -3.428627 -0.352696 -0.242399 9 1 0 -3.894494 -0.113800 2.230486 10 1 0 0.388013 0.039270 2.859334 11 1 0 0.677723 -0.201049 0.375093 12 47 0 -5.165186 0.292244 5.416193 13 47 0 -6.857707 -0.095520 3.360743 14 47 0 -7.889402 -0.444986 0.820976 15 47 0 -9.722811 -0.410075 2.911279 16 47 0 -11.938720 -0.445587 4.415628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408233 0.000000 3 C 2.421383 1.407831 0.000000 4 C 2.761310 2.424593 1.408444 0.000000 5 C 2.326604 2.761371 2.422098 1.408815 0.000000 6 N 1.361022 2.435500 2.828024 2.434302 1.358435 7 H 3.409409 2.163396 1.087607 2.183422 3.422083 8 H 1.087212 2.175134 3.416172 3.847996 3.293840 9 H 2.179505 1.086397 2.167760 3.413984 3.847534 10 H 3.847486 3.421795 2.180862 1.086932 2.168621 11 H 3.294354 3.849239 3.418792 2.177788 1.088447 12 Ag 5.590357 4.258248 4.322409 5.684871 6.698434 13 Ag 5.135449 4.257849 5.108119 6.479263 7.018827 14 Ag 5.289412 5.126489 6.408446 7.548292 7.578530 15 Ag 7.516305 6.933160 7.945865 9.275188 9.639767 16 Ag 10.125170 9.423142 10.297133 11.674335 12.169659 6 7 8 9 10 6 N 0.000000 7 H 3.915535 0.000000 8 H 2.082293 4.321821 0.000000 9 H 3.413848 2.491896 2.527700 0.000000 10 H 3.404816 2.541521 4.933673 4.331137 0.000000 11 H 2.079311 4.341539 4.155286 4.935105 2.512596 12 Ag 6.684243 3.584145 5.954095 3.453731 6.118786 13 Ag 6.473502 4.909496 4.980699 3.171505 7.264299 14 Ag 6.591977 6.647824 4.586698 4.249200 8.538443 15 Ag 8.874412 7.818094 7.040293 5.875418 10.120937 16 Ag 11.485393 10.000121 9.701934 8.342332 12.434046 11 12 13 14 15 11 H 0.000000 12 Ag 7.732762 0.000000 13 Ag 8.106044 2.690699 0.000000 14 Ag 8.582188 5.392669 2.763502 0.000000 15 Ag 10.707335 5.247836 2.917153 2.780643 0.000000 16 Ag 13.249919 6.886674 5.201156 5.414656 2.678541 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3203946 0.0806023 0.0644596 Leave Link 202 at Mon Jun 2 09:52:01 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1035.0741292850 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:52:02 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2999 LenP2D= 12630. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 09:52:11 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:52:12 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= 7582.97049361401 Leave Link 401 at Mon Jun 2 09:52:39 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.303139879259 Grad=2.547D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773031398793D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773036021597D+02 DE=-4.62D-04 ILin= 3 X=4.243D-01 Y=-9.773037514895D+02 DE=-6.12D-04 ILin= 4 X=6.000D-01 Y=-9.773039205175D+02 DE=-7.81D-04 ILin= 5 X=8.485D-01 Y=-9.773040752417D+02 DE=-9.35D-04 ILin= 6 X=1.200D+00 Y=-9.773041254097D+02 DE=-9.86D-04 ILin= 7 X=1.697D+00 Y=-9.773038590519D+02 DE=-7.19D-04 An expanding polynomial of degree 7 produced 1.1135 Iteration 2 EE= -977.304131392868 Delta-E= -0.000991513609 Grad=2.330D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.29D-05 Max=7.13D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.07D-05 Max=1.12D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.80D-05 Max=5.92D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-05 Max=2.93D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.67D-06 Max=1.48D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-06 Max=6.41D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=3.39D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.89D-07 Max=2.26D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.86D-07 Max=7.93D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.93D-07 Max=4.22D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.66D-08 Max=1.99D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.30D-08 Max=9.38D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-08 Max=4.51D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.59D-09 Max=2.60D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.73D-09 Max=1.85D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.32D-09 Max=4.44D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 37.08 degrees. ILin= 1 X=0.000D+00 Y=-9.773041313929D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041372136D+02 DE=-5.82D-06 ILin= 3 X=1.414D+00 Y=-9.773041362152D+02 DE=-4.82D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773041313939D+02 DE=-9.82D-10 An expanding polynomial of degree 4 produced 1.0000 Iteration 3 EE= -977.304137213622 Delta-E= -0.000005820754 Grad=1.625D-05 QCNR: CnvC1=1.62D-10 CnvC2=1.62D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-08 Max=6.27D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-08 Max=5.81D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.01D-09 Max=2.35D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.51D-09 Max=2.49D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.87D-09 Max=6.97D-08 LinEq1: Iter= 5 NonCon= 1 RMS=9.00D-10 Max=1.27D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-10 Max=1.13D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.27D-10 Max=4.51D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.60D-10 Max=2.86D-09 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-11 Max=1.57D-09 Linear equations converged to 1.625D-10 1.625D-09 after 9 iterations. Angle between quadratic step and gradient= 49.68 degrees. ILin= 1 X=0.000D+00 Y=-9.773041372136D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041372137D+02 DE=-3.05D-11 Iteration 4 EE= -977.304137213652 Delta-E= -0.000000000030 Grad=1.570D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304137214 a.u. after 4 cycles Convg = 0.1570D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 10:10:34 2008, MaxMem= 62914560 cpu: 1070.5 (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= 3240 NPrTT= 20363 LenC2= 2999 LenP2D= 12630. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:10:49 2008, MaxMem= 62914560 cpu: 14.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:10:50 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 Mon Jun 2 10:12:20 2008, MaxMem= 62914560 cpu: 89.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49316888D+01 4.24976400D-01-6.06700318D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734582 0.000174931 0.000039755 2 6 0.000586224 0.000073522 0.000534452 3 6 -0.000092782 -0.000319823 -0.000109101 4 6 -0.000192679 0.000102373 -0.000203777 5 6 -0.000092493 0.000023072 0.000076130 6 7 -0.000206849 -0.000118307 -0.000085777 7 1 -0.000068994 0.000101400 0.000020103 8 1 -0.000000259 -0.000029647 -0.000001986 9 1 -0.000732007 -0.000075531 -0.000671442 10 1 0.000013694 0.000017532 0.000095216 11 1 -0.000064401 -0.000014600 -0.000033733 12 47 0.000039949 -0.000016581 -0.000064681 13 47 0.000523279 0.000185518 0.000630999 14 47 -0.000029432 -0.000059154 -0.000056928 15 47 -0.000230488 -0.000020369 -0.000177183 16 47 -0.000187345 -0.000024337 0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734582 RMS 0.000264652 Leave Link 716 at Mon Jun 2 10:12:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514553 RMS 0.000160094 Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 50 Trust test= 1.24D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 Eigenvalues --- 0.00000 0.00021 0.00082 0.00154 0.00322 Eigenvalues --- 0.00475 0.01751 0.01951 0.02000 0.02125 Eigenvalues --- 0.02153 0.02872 0.02950 0.03820 0.04477 Eigenvalues --- 0.04689 0.05890 0.07066 0.08090 0.08736 Eigenvalues --- 0.13364 0.15673 0.16032 0.16380 0.17050 Eigenvalues --- 0.18672 0.21757 0.22365 0.25640 0.26950 Eigenvalues --- 0.32595 0.35140 0.35265 0.35291 0.35429 Eigenvalues --- 0.38459 0.40795 0.43390 0.44444 0.46708 Eigenvalues --- 0.63847 0.697331000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30601259D-05. Quartic linear search produced a step of 0.26978. Iteration 1 RMS(Cart)= 0.01718630 RMS(Int)= 0.00876795 Iteration 2 RMS(Cart)= 0.00052917 RMS(Int)= 0.00008858 Iteration 3 RMS(Cart)= 0.00001871 RMS(Int)= 0.00008853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 0.00016 0.00053 0.00037 0.00097 2.66214 R2 2.57196 -0.00033 0.00021 -0.00042 -0.00022 2.57174 R3 2.05453 0.00001 -0.00011 0.00002 -0.00010 2.05444 R4 2.66041 -0.00038 -0.00072 -0.00042 -0.00117 2.65924 R5 2.05299 0.00036 -0.00066 0.00031 -0.00048 2.05251 R6 2.66157 -0.00011 0.00048 0.00011 0.00059 2.66216 R7 2.05528 0.00004 -0.00010 0.00005 -0.00005 2.05523 R8 2.66227 0.00000 -0.00028 -0.00031 -0.00056 2.66172 R9 2.05400 0.00007 -0.00010 0.00009 -0.00001 2.05399 R10 2.56707 -0.00011 0.00030 0.00031 0.00064 2.56771 R11 2.05687 -0.00004 0.00008 -0.00005 0.00003 2.05689 R12 6.52661 0.00005 -0.01094 0.00193 -0.00899 6.51762 R13 5.99328 0.00002 0.00511 0.03496 0.04011 6.03339 R14 5.08468 -0.00010 0.00041 0.00008 0.00042 5.08510 R15 5.22226 0.00006 0.00023 0.00083 0.00106 5.22332 R16 5.51262 0.00051 0.00441 0.01074 0.01515 5.52777 R17 5.25465 -0.00008 -0.00282 -0.00064 -0.00347 5.25119 R18 5.06171 0.00016 0.00127 0.00233 0.00360 5.06531 A1 2.14937 0.00021 -0.00001 0.00031 0.00023 2.14961 A2 2.10765 -0.00010 -0.00037 -0.00033 -0.00067 2.10698 A3 2.02616 -0.00011 0.00038 0.00002 0.00043 2.02659 A4 2.06994 -0.00004 0.00002 -0.00011 0.00000 2.06994 A5 2.11603 0.00011 -0.00166 0.00052 -0.00146 2.11457 A6 2.09722 -0.00008 0.00164 -0.00041 0.00146 2.09868 A7 2.07416 -0.00009 0.00002 -0.00003 -0.00007 2.07409 A8 2.08846 -0.00002 0.00055 0.00034 0.00091 2.08937 A9 2.12056 0.00011 -0.00056 -0.00030 -0.00084 2.11972 A10 2.06950 0.00008 0.00014 0.00004 0.00019 2.06969 A11 2.11723 -0.00011 0.00000 -0.00028 -0.00028 2.11694 A12 2.09645 0.00003 -0.00014 0.00024 0.00009 2.09655 A13 2.15021 0.00005 -0.00007 0.00017 0.00013 2.15034 A14 2.10947 0.00004 0.00002 0.00011 0.00012 2.10959 A15 2.02350 -0.00009 0.00004 -0.00028 -0.00025 2.02325 A16 2.05318 -0.00022 -0.00010 -0.00037 -0.00049 2.05270 A17 3.13009 -0.00041 -0.00158 -0.00317 -0.00462 3.12547 A18 1.59135 -0.00022 0.00167 0.00161 0.00328 1.59464 A19 2.61024 -0.00029 0.00017 0.00014 0.00025 2.61049 A20 2.84086 -0.00019 -0.00179 -0.00266 -0.00446 2.83641 A21 2.42044 0.00028 0.00290 0.00436 0.00718 2.42761 A22 2.38535 0.00027 0.00034 0.00077 0.00111 2.38646 A23 2.88593 -0.00022 -0.00020 0.00029 0.00009 2.88602 A24 3.47335 -0.00035 0.00029 -0.00083 -0.00103 3.47232 A25 6.15328 0.00009 -0.03388 0.00435 -0.02957 6.12371 D1 -0.00098 0.00004 -0.00118 -0.00080 -0.00200 -0.00298 D2 3.14009 -0.00001 -0.00067 -0.00221 -0.00287 3.13722 D3 -3.14129 0.00000 -0.00064 0.00139 0.00073 -3.14056 D4 -0.00022 -0.00006 -0.00013 -0.00002 -0.00014 -0.00036 D5 0.00194 -0.00007 0.00178 0.00094 0.00273 0.00467 D6 -3.14088 -0.00002 0.00126 -0.00115 0.00011 -3.14077 D7 -0.00124 0.00002 -0.00073 0.00056 -0.00016 -0.00140 D8 -3.13987 -0.00007 0.00101 -0.00143 -0.00041 -3.14028 D9 3.14087 0.00008 -0.00123 0.00195 0.00070 3.14157 D10 0.00224 -0.00001 0.00051 -0.00003 0.00046 0.00269 D11 2.06119 0.00019 0.03020 0.10062 0.13073 2.19192 D12 -1.08094 0.00013 0.03072 0.09919 0.12984 -0.95109 D13 0.00239 -0.00006 0.00193 -0.00051 0.00142 0.00380 D14 -3.14013 -0.00004 0.00016 -0.00086 -0.00070 -3.14082 D15 3.14096 0.00003 0.00015 0.00152 0.00167 -3.14055 D16 -0.00155 0.00005 -0.00161 0.00117 -0.00044 -0.00199 D17 -0.00147 0.00004 -0.00137 0.00069 -0.00068 -0.00216 D18 3.13995 0.00003 -0.00189 -0.00098 -0.00287 3.13708 D19 3.14103 0.00002 0.00037 0.00104 0.00140 -3.14075 D20 -0.00073 0.00001 -0.00015 -0.00063 -0.00078 -0.00151 D21 -0.00068 0.00003 -0.00047 -0.00089 -0.00136 -0.00204 D22 3.14107 0.00003 0.00002 0.00071 0.00073 -3.14139 D23 -2.03542 0.00024 -0.01966 -0.09301 -0.11267 -2.14808 D24 -1.93786 0.00007 -0.01225 -0.09242 -0.10483 -2.04270 D25 3.04002 0.00002 -0.00754 -0.00466 -0.01231 3.02771 D26 -0.00063 -0.00008 0.00024 0.00638 0.00673 0.00610 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.051952 0.001800 NO RMS Displacement 0.017056 0.001200 NO Predicted change in Energy=-1.047051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:12:24 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 -2.605610 -0.253369 0.468616 2 6 0 -2.870781 -0.125678 1.846273 3 6 0 -1.784292 -0.023522 2.734725 4 6 0 -0.475630 -0.054477 2.214111 5 6 0 -0.307189 -0.182064 0.821533 6 7 0 -1.346810 -0.279570 -0.047916 7 1 0 -1.968196 0.074508 3.802153 8 1 0 -3.418851 -0.333842 -0.248379 9 1 0 -3.889324 -0.104375 2.222866 10 1 0 0.392398 0.020616 2.863956 11 1 0 0.686999 -0.205729 0.379066 12 47 0 -5.161822 0.319736 5.400333 13 47 0 -6.871959 -0.080619 3.361658 14 47 0 -7.912438 -0.459993 0.829164 15 47 0 -9.743585 -0.418752 2.918896 16 47 0 -11.959333 -0.460987 4.426696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408743 0.000000 3 C 2.421289 1.407210 0.000000 4 C 2.761001 2.424278 1.408756 0.000000 5 C 2.326451 2.761390 2.422246 1.408519 0.000000 6 N 1.360908 2.436005 2.828435 2.434418 1.358772 7 H 3.409731 2.163377 1.087582 2.183179 3.421823 8 H 1.087161 2.175151 3.415698 3.847655 3.293962 9 H 2.178878 1.086143 2.167878 3.414070 3.847266 10 H 3.847177 3.421318 2.180969 1.086926 2.168408 11 H 3.294171 3.849273 3.419007 2.177608 1.088461 12 Ag 5.584308 4.251894 4.316364 5.679123 6.692135 13 Ag 5.157641 4.278767 5.126467 6.498505 7.039796 14 Ag 5.323074 5.154085 6.432406 7.575529 7.610330 15 Ag 7.548636 6.962172 7.971227 9.301849 9.669566 16 Ag 10.158820 9.453719 10.324030 11.701975 12.200305 6 7 8 9 10 6 N 0.000000 7 H 3.915932 0.000000 8 H 2.082422 4.321801 0.000000 9 H 3.413432 2.493367 2.526075 0.000000 10 H 3.404990 2.540772 4.933344 4.331254 0.000000 11 H 2.079458 4.341212 4.155490 4.934835 2.512509 12 Ag 6.678091 3.579603 5.947526 3.448974 6.113267 13 Ag 6.495541 4.925950 5.002045 3.192730 7.282090 14 Ag 6.626409 6.667711 4.622699 4.272508 8.563975 15 Ag 8.906580 7.840925 7.073974 5.903868 10.145649 16 Ag 11.518711 10.024950 9.737163 8.373117 12.459508 11 12 13 14 15 11 H 0.000000 12 Ag 7.726444 0.000000 13 Ag 8.127075 2.690920 0.000000 14 Ag 8.614961 5.391610 2.764064 0.000000 15 Ag 10.737467 5.262646 2.925168 2.778809 0.000000 16 Ag 13.280745 6.911126 5.211560 5.414757 2.680445 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3217556 0.0800552 0.0641752 Leave Link 202 at Mon Jun 2 10:12:26 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1033.7710292695 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:12:27 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= 3240 NPrTT= 20363 LenC2= 2996 LenP2D= 12619. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 10:12:37 2008, MaxMem= 62914560 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:12:37 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= 7584.27688731158 Leave Link 401 at Mon Jun 2 10:13:05 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.304014109396 Grad=9.565D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-04 Max=3.05D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-05 Max=5.14D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-05 Max=2.92D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.51D-06 Max=2.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.55D-06 Max=1.39D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.48D-06 Max=5.24D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.26D-07 Max=1.79D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.03D-07 Max=1.60D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.24D-07 Max=1.07D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.13D-07 Max=2.51D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.60D-08 Max=1.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.42D-08 Max=5.46D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-08 Max=2.99D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.25D-09 Max=1.66D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.14D-09 Max=7.96D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 32.20 degrees. ILin= 1 X=0.000D+00 Y=-9.773040141094D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041510322D+02 DE=-1.37D-04 ILin= 3 X=1.414D+00 Y=-9.773041275362D+02 DE=-1.13D-04 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.304151032223 Delta-E= -0.000136922827 Grad=1.471D-05 QCNR: CnvC1=1.47D-10 CnvC2=1.47D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-07 Max=3.43D-06 LinEq1: Iter= 1 NonCon= 1 RMS=8.21D-08 Max=2.66D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.41D-08 Max=1.91D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-08 Max=5.96D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.49D-08 Max=4.81D-07 LinEq1: Iter= 5 NonCon= 1 RMS=8.34D-09 Max=2.50D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.16D-09 Max=2.33D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-09 Max=1.29D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.00D-09 Max=8.67D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-09 Max=3.63D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.29D-10 Max=1.65D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-10 Max=6.79D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-10 Max=2.78D-09 LinEq1: Iter= 13 NonCon= 0 RMS=5.68D-11 Max=1.22D-09 Linear equations converged to 1.471D-10 1.471D-09 after 13 iterations. Angle between quadratic step and gradient= 48.95 degrees. ILin= 1 X=0.000D+00 Y=-9.773041510322D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041510323D+02 DE=-1.00D-10 Iteration 3 EE= -977.304151032323 Delta-E= -0.000000000100 Grad=2.106D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304151032 a.u. after 3 cycles Convg = 0.2106D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 10:28:34 2008, MaxMem= 62914560 cpu: 925.4 (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= 3240 NPrTT= 20363 LenC2= 2996 LenP2D= 12619. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:28:49 2008, MaxMem= 62914560 cpu: 14.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:28:50 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 Mon Jun 2 10:30:20 2008, MaxMem= 62914560 cpu: 89.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49593371D+01 4.16214944D-01-6.07219465D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717787 0.000447107 0.000314818 2 6 0.000430523 -0.000042042 -0.000164272 3 6 0.000381170 -0.000345922 0.000089115 4 6 -0.000340456 0.000219608 -0.000058434 5 6 -0.000131685 0.000149641 -0.000190746 6 7 -0.000161588 -0.000306137 0.000112110 7 1 -0.000146491 0.000099257 0.000026662 8 1 0.000007923 -0.000081205 -0.000064350 9 1 -0.000826608 -0.000093844 -0.000479696 10 1 0.000020141 -0.000031980 0.000093358 11 1 -0.000075511 -0.000078356 -0.000015835 12 47 -0.000005987 -0.000009075 -0.000079687 13 47 0.000362685 0.000131481 0.000561974 14 47 0.000028864 -0.000036579 -0.000074559 15 47 -0.000210514 -0.000008859 0.000011538 16 47 -0.000050252 -0.000013096 -0.000081997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826608 RMS 0.000258092 Leave Link 716 at Mon Jun 2 10:30:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529502 RMS 0.000162454 Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 50 51 Trust test= 1.32D+00 RLast= 2.47D-01 DXMaxT set to 7.40D-01 Eigenvalues --- 0.00000 0.00020 0.00078 0.00159 0.00328 Eigenvalues --- 0.00477 0.01740 0.01954 0.02000 0.02146 Eigenvalues --- 0.02151 0.02438 0.03019 0.03645 0.04420 Eigenvalues --- 0.04566 0.05681 0.06842 0.07890 0.08596 Eigenvalues --- 0.13778 0.15205 0.16028 0.16418 0.17014 Eigenvalues --- 0.17646 0.21707 0.22202 0.25356 0.26997 Eigenvalues --- 0.31306 0.35145 0.35254 0.35313 0.35403 Eigenvalues --- 0.38662 0.41660 0.43530 0.44946 0.48102 Eigenvalues --- 0.63320 0.711881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59821926D-05. Quartic linear search produced a step of 1.14266. Iteration 1 RMS(Cart)= 0.02192240 RMS(Int)= 0.04873785 Iteration 2 RMS(Cart)= 0.00963691 RMS(Int)= 0.01524718 Iteration 3 RMS(Cart)= 0.00600194 RMS(Int)= 0.00153297 Iteration 4 RMS(Cart)= 0.00018439 RMS(Int)= 0.00031651 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00031651 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66214 -0.00009 0.00110 -0.00028 0.00101 2.66315 R2 2.57174 -0.00037 -0.00025 -0.00019 -0.00045 2.57130 R3 2.05444 0.00004 -0.00011 0.00011 0.00000 2.05443 R4 2.65924 -0.00003 -0.00134 0.00048 -0.00093 2.65831 R5 2.05251 0.00046 -0.00055 0.00013 -0.00076 2.05175 R6 2.66216 -0.00025 0.00067 -0.00013 0.00056 2.66272 R7 2.05523 0.00006 -0.00006 0.00000 -0.00006 2.05517 R8 2.66172 0.00011 -0.00064 -0.00005 -0.00060 2.66112 R9 2.05399 0.00007 -0.00001 0.00003 0.00002 2.05401 R10 2.56771 -0.00024 0.00073 0.00010 0.00090 2.56861 R11 2.05689 -0.00006 0.00003 -0.00004 -0.00001 2.05688 R12 6.51762 0.00008 -0.01027 0.01977 0.00957 6.52718 R13 6.03339 0.00001 0.04583 0.02574 0.07166 6.10505 R14 5.08510 -0.00018 0.00048 -0.00121 -0.00093 5.08417 R15 5.22332 0.00002 0.00121 -0.00035 0.00087 5.22419 R16 5.52777 0.00031 0.01731 0.00459 0.02189 5.54966 R17 5.25119 -0.00001 -0.00396 -0.00026 -0.00423 5.24696 R18 5.06531 0.00000 0.00411 -0.00013 0.00398 5.06928 A1 2.14961 0.00017 0.00027 -0.00021 -0.00011 2.14949 A2 2.10698 -0.00002 -0.00076 0.00011 -0.00056 2.10642 A3 2.02659 -0.00014 0.00049 0.00011 0.00068 2.02727 A4 2.06994 -0.00002 0.00000 0.00001 0.00026 2.07020 A5 2.11457 0.00014 -0.00167 0.00015 -0.00239 2.11218 A6 2.09868 -0.00013 0.00167 -0.00015 0.00213 2.10080 A7 2.07409 -0.00012 -0.00008 0.00005 -0.00018 2.07390 A8 2.08937 -0.00008 0.00104 -0.00012 0.00100 2.09038 A9 2.11972 0.00020 -0.00096 0.00007 -0.00082 2.11890 A10 2.06969 0.00005 0.00021 -0.00002 0.00020 2.06989 A11 2.11694 -0.00008 -0.00032 -0.00008 -0.00041 2.11653 A12 2.09655 0.00004 0.00011 0.00010 0.00021 2.09675 A13 2.15034 0.00003 0.00014 -0.00021 0.00001 2.15035 A14 2.10959 0.00004 0.00014 0.00008 0.00018 2.10978 A15 2.02325 -0.00007 -0.00029 0.00013 -0.00019 2.02306 A16 2.05270 -0.00010 -0.00056 0.00040 -0.00018 2.05252 A17 3.12547 -0.00049 -0.00528 -0.00342 -0.00831 3.11716 A18 1.59464 -0.00022 0.00375 -0.00117 0.00252 1.59716 A19 2.61049 -0.00025 0.00028 -0.00190 -0.00167 2.60882 A20 2.83641 -0.00019 -0.00509 -0.00093 -0.00596 2.83045 A21 2.42761 0.00022 0.00820 0.00142 0.00944 2.43705 A22 2.38646 0.00025 0.00127 0.00136 0.00265 2.38911 A23 2.88602 -0.00022 0.00011 -0.00087 -0.00075 2.88528 A24 3.47232 -0.00053 -0.00118 -0.00370 -0.00631 3.46600 A25 6.12371 0.00009 -0.03379 -0.04848 -0.08259 6.04112 D1 -0.00298 0.00010 -0.00228 0.00142 -0.00097 -0.00395 D2 3.13722 0.00007 -0.00328 0.00210 -0.00107 3.13615 D3 -3.14056 -0.00005 0.00084 -0.00203 -0.00129 3.14134 D4 -0.00036 -0.00008 -0.00016 -0.00135 -0.00138 -0.00175 D5 0.00467 -0.00016 0.00312 -0.00248 0.00068 0.00534 D6 -3.14077 -0.00001 0.00013 0.00082 0.00098 -3.13979 D7 -0.00140 0.00003 -0.00018 0.00025 0.00017 -0.00123 D8 -3.14028 -0.00006 -0.00047 -0.00033 -0.00071 -3.14099 D9 3.14157 0.00006 0.00080 -0.00042 0.00027 -3.14134 D10 0.00269 -0.00003 0.00052 -0.00101 -0.00061 0.00208 D11 2.19192 0.00015 0.14938 0.27181 0.42052 2.61243 D12 -0.95109 0.00011 0.14837 0.27251 0.42042 -0.53068 D13 0.00380 -0.00009 0.00162 -0.00075 0.00083 0.00464 D14 -3.14082 -0.00001 -0.00080 0.00019 -0.00064 -3.14146 D15 -3.14055 0.00000 0.00191 -0.00015 0.00173 -3.13882 D16 -0.00199 0.00008 -0.00050 0.00078 0.00026 -0.00173 D17 -0.00216 0.00004 -0.00078 -0.00037 -0.00117 -0.00333 D18 3.13708 0.00011 -0.00328 0.00252 -0.00076 3.13633 D19 -3.14075 -0.00004 0.00160 -0.00129 0.00028 -3.14047 D20 -0.00151 0.00003 -0.00089 0.00160 0.00070 -0.00081 D21 -0.00204 0.00008 -0.00155 0.00195 0.00042 -0.00162 D22 -3.14139 0.00002 0.00083 -0.00081 0.00002 -3.14137 D23 -2.14808 0.00013 -0.12874 -0.26035 -0.38909 -2.53718 D24 -2.04270 0.00011 -0.11979 -0.25756 -0.37844 -2.42114 D25 3.02771 0.00008 -0.01407 0.00004 -0.01477 3.01294 D26 0.00610 -0.00010 0.00770 -0.00456 0.00387 0.00998 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.102838 0.001800 NO RMS Displacement 0.030109 0.001200 NO Predicted change in Energy=-1.679255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:30:24 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 -2.587702 -0.235181 0.457585 2 6 0 -2.860526 -0.122039 1.835563 3 6 0 -1.779435 -0.038007 2.731683 4 6 0 -0.467543 -0.071607 2.218622 5 6 0 -0.291118 -0.182497 0.825923 6 7 0 -1.326146 -0.262821 -0.051471 7 1 0 -1.968399 0.049255 3.799131 8 1 0 -3.397468 -0.302636 -0.264664 9 1 0 -3.881693 -0.098301 2.203653 10 1 0 0.396667 -0.009644 2.874925 11 1 0 0.705602 -0.206859 0.389244 12 47 0 -5.162361 0.374155 5.376513 13 47 0 -6.895878 -0.061906 3.365748 14 47 0 -7.950506 -0.489152 0.846260 15 47 0 -9.777234 -0.433509 2.936553 16 47 0 -11.992684 -0.477367 4.448484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409276 0.000000 3 C 2.421507 1.406716 0.000000 4 C 2.760994 2.423973 1.409050 0.000000 5 C 2.326531 2.761320 2.422372 1.408202 0.000000 6 N 1.360671 2.436194 2.828773 2.434560 1.359248 7 H 3.410333 2.163523 1.087551 2.182931 3.421541 8 H 1.087158 2.175288 3.415575 3.847667 3.294423 9 H 2.177591 1.085741 2.168395 3.414287 3.846746 10 H 3.847189 3.420850 2.180996 1.086937 2.168256 11 H 3.294135 3.849195 3.419201 2.177426 1.088454 12 Ag 5.585339 4.252408 4.313837 5.675587 6.689300 13 Ag 5.200752 4.316150 5.155638 6.529892 7.077296 14 Ag 5.382865 5.198210 6.468421 7.619216 7.665551 15 Ag 7.607496 7.010709 8.010193 9.344344 9.721326 16 Ag 10.219570 9.505257 10.365852 11.745885 12.253022 6 7 8 9 10 6 N 0.000000 7 H 3.916250 0.000000 8 H 2.082645 4.322094 0.000000 9 H 3.412253 2.495599 2.523652 0.000000 10 H 3.405286 2.539914 4.933388 4.331608 0.000000 11 H 2.079750 4.340876 4.155953 4.934282 2.512557 12 Ag 6.677222 3.577022 5.949435 3.454036 6.108030 13 Ag 6.537559 4.947750 5.047447 3.230651 7.309231 14 Ag 6.688744 6.692901 4.690320 4.307032 8.603528 15 Ag 8.965396 7.871151 7.139072 5.950371 10.182914 16 Ag 11.578889 10.059089 9.804185 8.424437 12.497635 11 12 13 14 15 11 H 0.000000 12 Ag 7.722914 0.000000 13 Ag 8.164747 2.690429 0.000000 14 Ag 8.672759 5.389085 2.764525 0.000000 15 Ag 10.790274 5.282309 2.936751 2.776573 0.000000 16 Ag 13.334056 6.945477 5.227079 5.414366 2.682550 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3238494 0.0791832 0.0637139 Leave Link 202 at Mon Jun 2 10:30:26 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1031.5944544327 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:30:27 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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12601. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 10:30:36 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:30:37 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= 7586.33252669837 Leave Link 401 at Mon Jun 2 10:31:04 2008, MaxMem= 62914560 cpu: 26.7 (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= 187416 LGW= 187415. 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= -977.303718986698 Grad=1.773D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773037189867D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773039289161D+02 DE=-2.10D-04 ILin= 3 X=4.243D-01 Y=-9.773039965531D+02 DE=-2.78D-04 ILin= 4 X=6.000D-01 Y=-9.773040728869D+02 DE=-3.54D-04 ILin= 5 X=8.485D-01 Y=-9.773041421989D+02 DE=-4.23D-04 ILin= 6 X=1.200D+00 Y=-9.773041629370D+02 DE=-4.44D-04 ILin= 7 X=1.697D+00 Y=-9.773040376904D+02 DE=-3.19D-04 An expanding polynomial of degree 7 produced 1.1048 Iteration 2 EE= -977.304166261031 Delta-E= -0.000447274333 Grad=1.891D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-05 Max=9.50D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-05 Max=7.58D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.26D-05 Max=3.04D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.16D-06 Max=2.00D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.68D-06 Max=9.66D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.42D-06 Max=6.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.98D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.61D-07 Max=1.45D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-07 Max=4.10D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-07 Max=2.67D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.11D-08 Max=1.13D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-08 Max=3.76D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.21D-08 Max=3.02D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.56D-09 Max=1.47D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.86D-09 Max=6.41D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.97 degrees. ILin= 1 X=0.000D+00 Y=-9.773041662610D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041694639D+02 DE=-3.20D-06 ILin= 3 X=1.414D+00 Y=-9.773041689142D+02 DE=-2.65D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773041662606D+02 DE= 4.04D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773041587551D+02 DE= 7.51D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773041406347D+02 DE= 2.56D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773040999960D+02 DE= 6.63D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773040124970D+02 DE= 1.54D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.773038286948D+02 DE= 3.38D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.773034486279D+02 DE= 7.18D-04 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.773026708484D+02 DE= 1.50D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.773010903237D+02 DE= 3.08D-03 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.772978941316D+02 DE= 6.27D-03 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.772914532906D+02 DE= 1.27D-02 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.772785097056D+02 DE= 2.57D-02 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.772525661164D+02 DE= 5.16D-02 Reject polynomial minimum 1.000D+00. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.304169463864 Delta-E= -0.000003202833 Grad=1.584D-05 QCNR: CnvC1=1.58D-10 CnvC2=1.58D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-08 Max=2.89D-07 LinEq1: Iter= 1 NonCon= 1 RMS=7.18D-09 Max=3.67D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.00D-09 Max=8.63D-08 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-09 Max=7.60D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.03D-09 Max=2.01D-08 LinEq1: Iter= 5 NonCon= 1 RMS=3.95D-10 Max=1.09D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.12D-10 Max=4.37D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-10 Max=4.00D-09 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-11 Max=2.41D-09 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-11 Max=8.70D-10 Linear equations converged to 1.584D-10 1.584D-09 after 9 iterations. Angle between quadratic step and gradient= 44.03 degrees. ILin= 1 X=0.000D+00 Y=-9.773041694639D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041694639D+02 DE=-2.96D-11 Iteration 4 EE= -977.304169463893 Delta-E= -0.000000000030 Grad=1.071D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304169464 a.u. after 4 cycles Convg = 0.1071D-06 49 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 10:55:07 2008, MaxMem= 62914560 cpu: 1436.5 (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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12601. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:55:23 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:55:23 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 Mon Jun 2 10:56:53 2008, MaxMem= 62914560 cpu: 88.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.50052798D+01 3.91703901D-01-6.08539695D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768620 0.000443858 0.000734231 2 6 0.000296847 -0.000164071 -0.000879244 3 6 0.000718420 -0.000305922 0.000208435 4 6 -0.000473768 0.000342033 0.000104049 5 6 -0.000308807 0.000064909 -0.000497768 6 7 0.000055019 -0.000304449 0.000225465 7 1 -0.000231027 0.000091965 0.000027944 8 1 0.000053696 -0.000044721 -0.000116661 9 1 -0.000969513 -0.000027499 -0.000173469 10 1 0.000022004 -0.000066783 0.000074126 11 1 -0.000088138 -0.000069787 -0.000017949 12 47 -0.000010415 -0.000025212 -0.000058273 13 47 0.000118693 0.000075050 0.000427682 14 47 0.000090130 -0.000023825 -0.000107706 15 47 -0.000144462 0.000020627 0.000226315 16 47 0.000102702 -0.000006171 -0.000177179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969513 RMS 0.000326955 Leave Link 716 at Mon Jun 2 10:56:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000857612 RMS 0.000205954 Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 Trust test= 1.10D+00 RLast= 8.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00036 0.00076 0.00159 0.00312 Eigenvalues --- 0.00466 0.01345 0.01808 0.01963 0.02001 Eigenvalues --- 0.02147 0.02175 0.02999 0.03588 0.04221 Eigenvalues --- 0.04582 0.05570 0.06845 0.07813 0.08556 Eigenvalues --- 0.13850 0.14350 0.16027 0.16390 0.16480 Eigenvalues --- 0.17070 0.21582 0.22138 0.24575 0.26955 Eigenvalues --- 0.29322 0.35145 0.35233 0.35308 0.35396 Eigenvalues --- 0.38081 0.41439 0.43488 0.45111 0.48724 Eigenvalues --- 0.63192 0.689461000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68068241D-05. Quartic linear search produced a step of 0.44719. Iteration 1 RMS(Cart)= 0.01892982 RMS(Int)= 0.03246410 Iteration 2 RMS(Cart)= 0.00909587 RMS(Int)= 0.00046231 Iteration 3 RMS(Cart)= 0.00060208 RMS(Int)= 0.00041539 Iteration 4 RMS(Cart)= 0.00000425 RMS(Int)= 0.00041539 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00030 0.00045 0.00019 0.00074 2.66389 R2 2.57130 -0.00033 -0.00020 -0.00107 -0.00127 2.57002 R3 2.05443 0.00004 0.00000 -0.00001 -0.00001 2.05442 R4 2.65831 0.00015 -0.00042 -0.00072 -0.00119 2.65712 R5 2.05175 0.00057 -0.00034 0.00133 0.00079 2.05254 R6 2.66272 -0.00036 0.00025 -0.00006 0.00019 2.66291 R7 2.05517 0.00007 -0.00003 0.00018 0.00015 2.05533 R8 2.66112 0.00026 -0.00027 -0.00015 -0.00037 2.66075 R9 2.05401 0.00006 0.00001 0.00013 0.00014 2.05415 R10 2.56861 -0.00050 0.00040 -0.00023 0.00022 2.56883 R11 2.05688 -0.00007 -0.00001 -0.00017 -0.00017 2.05671 R12 6.52718 0.00011 0.00428 -0.01612 -0.01165 6.51553 R13 6.10505 0.00000 0.03205 -0.00922 0.02277 6.12782 R14 5.08417 -0.00023 -0.00041 -0.00348 -0.00408 5.08009 R15 5.22419 0.00000 0.00039 0.00142 0.00176 5.22596 R16 5.54966 0.00002 0.00979 0.01903 0.02895 5.57861 R17 5.24696 0.00008 -0.00189 0.00240 0.00041 5.24737 R18 5.06928 -0.00018 0.00178 0.00258 0.00436 5.07364 A1 2.14949 0.00020 -0.00005 0.00136 0.00121 2.15070 A2 2.10642 0.00003 -0.00025 -0.00051 -0.00071 2.10571 A3 2.02727 -0.00023 0.00030 -0.00086 -0.00051 2.02676 A4 2.07020 -0.00002 0.00011 -0.00049 -0.00023 2.06997 A5 2.11218 0.00019 -0.00107 0.00320 0.00162 2.11381 A6 2.10080 -0.00017 0.00095 -0.00271 -0.00139 2.09941 A7 2.07390 -0.00017 -0.00008 -0.00044 -0.00061 2.07330 A8 2.09038 -0.00014 0.00045 -0.00039 0.00011 2.09048 A9 2.11890 0.00031 -0.00036 0.00082 0.00050 2.11940 A10 2.06989 0.00003 0.00009 0.00045 0.00055 2.07044 A11 2.11653 -0.00006 -0.00018 -0.00077 -0.00096 2.11558 A12 2.09675 0.00002 0.00009 0.00032 0.00041 2.09716 A13 2.15035 0.00004 0.00000 0.00019 0.00024 2.15058 A14 2.10978 0.00004 0.00008 0.00045 0.00051 2.11029 A15 2.02306 -0.00008 -0.00009 -0.00064 -0.00075 2.02231 A16 2.05252 -0.00009 -0.00008 -0.00108 -0.00117 2.05135 A17 3.11716 -0.00057 -0.00371 -0.00593 -0.00954 3.10762 A18 1.59716 -0.00020 0.00113 -0.00433 -0.00285 1.59431 A19 2.60882 -0.00019 -0.00075 -0.00456 -0.00499 2.60383 A20 2.83045 -0.00017 -0.00267 -0.00427 -0.00798 2.82247 A21 2.43705 0.00015 0.00422 0.00592 0.00954 2.44659 A22 2.38911 0.00022 0.00119 0.00346 0.00413 2.39324 A23 2.88528 -0.00021 -0.00033 -0.00092 -0.00176 2.88351 A24 3.46600 -0.00086 -0.00282 -0.00626 -0.01002 3.45599 A25 6.04112 0.00014 -0.03694 0.12050 0.08292 6.12404 D1 -0.00395 0.00013 -0.00043 0.00034 -0.00026 -0.00421 D2 3.13615 0.00007 -0.00048 -0.00100 -0.00129 3.13486 D3 3.14134 -0.00001 -0.00057 0.00226 0.00153 -3.14032 D4 -0.00175 -0.00007 -0.00062 0.00092 0.00050 -0.00125 D5 0.00534 -0.00017 0.00030 0.00159 0.00196 0.00730 D6 -3.13979 -0.00003 0.00044 -0.00025 0.00024 -3.13955 D7 -0.00123 0.00001 0.00007 -0.00169 -0.00146 -0.00269 D8 -3.14099 -0.00007 -0.00032 -0.00072 -0.00090 3.14129 D9 -3.14134 0.00007 0.00012 -0.00037 -0.00044 3.14140 D10 0.00208 -0.00001 -0.00027 0.00060 0.00012 0.00220 D11 2.61243 0.00014 0.18805 0.07590 0.26284 2.87527 D12 -0.53068 0.00008 0.18801 0.07454 0.26179 -0.26889 D13 0.00464 -0.00011 0.00037 0.00112 0.00143 0.00607 D14 -3.14146 0.00001 -0.00028 0.00135 0.00102 -3.14044 D15 -3.13882 -0.00002 0.00077 0.00013 0.00086 -3.13796 D16 -0.00173 0.00009 0.00012 0.00036 0.00046 -0.00127 D17 -0.00333 0.00007 -0.00052 0.00088 0.00032 -0.00301 D18 3.13633 0.00012 -0.00034 -0.00045 -0.00078 3.13555 D19 -3.14047 -0.00004 0.00012 0.00066 0.00072 -3.13975 D20 -0.00081 0.00001 0.00031 -0.00067 -0.00037 -0.00118 D21 -0.00162 0.00006 0.00019 -0.00221 -0.00199 -0.00361 D22 -3.14137 0.00002 0.00001 -0.00094 -0.00094 3.14087 D23 -2.53718 0.00008 -0.17400 -0.08608 -0.26019 -2.79737 D24 -2.42114 0.00012 -0.16924 -0.10900 -0.27995 -2.70108 D25 3.01294 0.00009 -0.00660 -0.00037 -0.00813 3.00481 D26 0.00998 -0.00010 0.00173 0.00945 0.01237 0.02234 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.104706 0.001800 NO RMS Displacement 0.021914 0.001200 NO Predicted change in Energy=-1.804480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:56:57 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 -2.576295 -0.243193 0.449284 2 6 0 -2.858308 -0.123146 1.825229 3 6 0 -1.783496 -0.029029 2.726899 4 6 0 -0.468595 -0.061626 2.221250 5 6 0 -0.283399 -0.179867 0.830493 6 7 0 -1.312708 -0.267977 -0.053039 7 1 0 -1.979182 0.064524 3.792685 8 1 0 -3.381751 -0.317077 -0.277135 9 1 0 -3.881665 -0.100731 2.188516 10 1 0 0.391200 0.007097 2.882779 11 1 0 0.715712 -0.203004 0.399475 12 47 0 -5.138401 0.318748 5.371669 13 47 0 -6.899236 -0.053478 3.374746 14 47 0 -7.963697 -0.505105 0.862634 15 47 0 -9.798413 -0.406305 2.944610 16 47 0 -12.018193 -0.467949 4.453657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409670 0.000000 3 C 2.421141 1.406089 0.000000 4 C 2.759571 2.423086 1.409152 0.000000 5 C 2.325232 2.760955 2.422684 1.408007 0.000000 6 N 1.359998 2.436749 2.829627 2.434646 1.359364 7 H 3.410214 2.163091 1.087632 2.183390 3.421985 8 H 1.087154 2.175210 3.414910 3.846253 3.293244 9 H 2.179270 1.086158 2.167327 3.413451 3.846818 10 H 3.845851 3.419748 2.180575 1.087010 2.168390 11 H 3.292629 3.848736 3.419534 2.177484 1.088363 12 Ag 5.577638 4.239261 4.286158 5.645965 6.666479 13 Ag 5.223231 4.328389 5.156655 6.533281 7.089323 14 Ag 5.409581 5.209366 6.472791 7.630143 7.687249 15 Ag 7.642790 7.035499 8.026744 9.364163 9.749680 16 Ag 10.258410 9.535776 10.388618 11.770385 12.284776 6 7 8 9 10 6 N 0.000000 7 H 3.917184 0.000000 8 H 2.081723 4.321603 0.000000 9 H 3.413514 2.494014 2.525105 0.000000 10 H 3.405583 2.539673 4.932069 4.330243 0.000000 11 H 2.079297 4.341416 4.154518 4.934268 2.513215 12 Ag 6.663906 3.540973 5.949713 3.447871 6.071919 13 Ag 6.557821 4.939183 5.077245 3.242701 7.307267 14 Ag 6.717913 6.687608 4.725321 4.310972 8.610903 15 Ag 9.000679 7.879168 7.180609 5.972684 10.198183 16 Ag 11.617130 10.074829 9.848416 8.453923 12.517443 11 12 13 14 15 11 H 0.000000 12 Ag 7.698415 0.000000 13 Ag 8.176920 2.688269 0.000000 14 Ag 8.697007 5.384462 2.765458 0.000000 15 Ag 10.819698 5.303963 2.952072 2.776790 0.000000 16 Ag 13.366336 6.985211 5.247815 5.416250 2.684856 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3263853 0.0785860 0.0634027 Leave Link 202 at Mon Jun 2 10:56:59 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1030.4872497020 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:57:00 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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12596. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 10:57:09 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:57:10 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= 7587.75052983241 Leave Link 401 at Mon Jun 2 10:57:37 2008, MaxMem= 62914560 cpu: 26.6 (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= 187416 LGW= 187415. 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= -977.303961274073 Grad=1.271D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773039612741D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773040627885D+02 DE=-1.02D-04 ILin= 3 X=4.243D-01 Y=-9.773040953619D+02 DE=-1.34D-04 ILin= 4 X=6.000D-01 Y=-9.773041319527D+02 DE=-1.71D-04 ILin= 5 X=8.485D-01 Y=-9.773041647505D+02 DE=-2.03D-04 ILin= 6 X=1.200D+00 Y=-9.773041732364D+02 DE=-2.12D-04 ILin= 7 X=1.697D+00 Y=-9.773041094466D+02 DE=-1.48D-04 An expanding polynomial of degree 7 produced 1.0914 Iteration 2 EE= -977.304175354194 Delta-E= -0.000214080121 Grad=1.477D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.55D-05 Max=9.07D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.04D-05 Max=5.83D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.30D-05 Max=4.17D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.99D-06 Max=2.08D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.29D-06 Max=1.05D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-06 Max=6.89D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.46D-06 Max=3.34D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.85D-07 Max=2.89D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.00D-07 Max=1.40D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=3.56D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-07 Max=2.56D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.20D-08 Max=1.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.49D-08 Max=5.38D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-08 Max=2.83D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.93D-09 Max=1.34D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.13D-09 Max=6.90D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 46.70 degrees. ILin= 1 X=0.000D+00 Y=-9.773041753542D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041771970D+02 DE=-1.84D-06 ILin= 3 X=1.414D+00 Y=-9.773041768806D+02 DE=-1.53D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.304177197020 Delta-E= -0.000001842826 Grad=1.724D-05 QCNR: CnvC1=1.72D-10 CnvC2=1.72D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-08 Max=2.36D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.04D-09 Max=1.90D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-09 Max=1.19D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.16D-09 Max=9.81D-08 LinEq1: Iter= 4 NonCon= 1 RMS=8.19D-10 Max=3.05D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.32D-10 Max=1.85D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.31D-10 Max=1.05D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-10 Max=5.13D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-10 Max=3.62D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-11 Max=1.70D-09 Linear equations converged to 1.724D-10 1.724D-09 after 9 iterations. Angle between quadratic step and gradient= 42.92 degrees. ILin= 1 X=0.000D+00 Y=-9.773041771970D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041771971D+02 DE=-3.50D-11 Iteration 4 EE= -977.304177197055 Delta-E= -0.000000000035 Grad=1.193D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304177197 a.u. after 4 cycles Convg = 0.1193D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 11:14:53 2008, MaxMem= 62914560 cpu: 1031.8 (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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12596. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 11:15:08 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 11:15:09 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 Mon Jun 2 11:16:38 2008, MaxMem= 62914560 cpu: 88.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.50138030D+01 4.08516795D-01-6.09511099D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130456 0.000621489 0.000825091 2 6 -0.000097822 -0.000097043 -0.001085220 3 6 0.001074814 -0.000369779 0.000340852 4 6 -0.000341747 0.000382626 0.000333262 5 6 -0.000107045 0.000158424 -0.000609623 6 7 0.000369942 -0.000469781 0.000427800 7 1 -0.000178875 0.000047170 -0.000021116 8 1 0.000002396 -0.000081429 -0.000114228 9 1 -0.000758517 -0.000124356 -0.000456720 10 1 0.000039351 -0.000068975 -0.000022966 11 1 0.000002819 -0.000069286 0.000046457 12 47 0.000012398 0.000120366 0.000079510 13 47 -0.000289000 -0.000170100 0.000189240 14 47 0.000052937 0.000109016 -0.000003902 15 47 0.000084231 -0.000062228 0.000354891 16 47 0.000264575 0.000073886 -0.000283327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085220 RMS 0.000363892 Leave Link 716 at Mon Jun 2 11:16:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000881862 RMS 0.000244847 Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 Trust test= 4.29D-01 RLast= 5.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00046 0.00073 0.00157 0.00367 Eigenvalues --- 0.00528 0.01490 0.01830 0.01960 0.02000 Eigenvalues --- 0.02150 0.02197 0.02999 0.03757 0.04156 Eigenvalues --- 0.04641 0.05713 0.07427 0.07759 0.08805 Eigenvalues --- 0.11708 0.13989 0.15962 0.16041 0.16407 Eigenvalues --- 0.17028 0.21641 0.22128 0.24017 0.27183 Eigenvalues --- 0.28453 0.35149 0.35213 0.35299 0.35394 Eigenvalues --- 0.37255 0.40989 0.43457 0.45132 0.48589 Eigenvalues --- 0.63114 0.672331000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52369973D-05. Quartic linear search produced a step of -0.32966. Iteration 1 RMS(Cart)= 0.01890887 RMS(Int)= 0.00158186 Iteration 2 RMS(Cart)= 0.00060118 RMS(Int)= 0.00012944 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00012940 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 -0.00060 -0.00025 -0.00055 -0.00076 2.66313 R2 2.57002 0.00019 0.00042 -0.00048 -0.00007 2.56996 R3 2.05442 0.00008 0.00000 0.00013 0.00013 2.05455 R4 2.65712 0.00073 0.00039 0.00043 0.00081 2.65793 R5 2.05254 0.00033 -0.00026 0.00116 0.00083 2.05337 R6 2.66291 -0.00028 -0.00006 -0.00039 -0.00045 2.66246 R7 2.05533 0.00001 -0.00005 0.00007 0.00002 2.05535 R8 2.66075 0.00023 0.00012 0.00010 0.00024 2.66099 R9 2.05415 0.00001 -0.00005 0.00009 0.00005 2.05420 R10 2.56883 -0.00032 -0.00007 -0.00036 -0.00042 2.56841 R11 2.05671 -0.00001 0.00006 -0.00016 -0.00010 2.05661 R12 6.51553 0.00016 0.00384 0.02777 0.03161 6.54715 R13 6.12782 -0.00001 -0.00751 0.02074 0.01327 6.14108 R14 5.08009 -0.00010 0.00135 -0.00096 0.00034 5.08044 R15 5.22596 -0.00007 -0.00058 0.00010 -0.00046 5.22549 R16 5.57861 -0.00034 -0.00954 0.00841 -0.00116 5.57745 R17 5.24737 0.00002 -0.00014 -0.00183 -0.00196 5.24541 R18 5.07364 -0.00038 -0.00144 -0.00073 -0.00217 5.07147 A1 2.15070 -0.00012 -0.00040 0.00051 0.00008 2.15078 A2 2.10571 0.00015 0.00023 0.00013 0.00038 2.10609 A3 2.02676 -0.00003 0.00017 -0.00064 -0.00045 2.02631 A4 2.06997 -0.00001 0.00008 -0.00040 -0.00028 2.06969 A5 2.11381 -0.00004 -0.00053 0.00192 0.00122 2.11502 A6 2.09941 0.00006 0.00046 -0.00152 -0.00094 2.09847 A7 2.07330 0.00002 0.00020 -0.00001 0.00016 2.07346 A8 2.09048 -0.00019 -0.00004 -0.00069 -0.00071 2.08977 A9 2.11940 0.00017 -0.00016 0.00070 0.00055 2.11995 A10 2.07044 -0.00007 -0.00018 0.00012 -0.00006 2.07038 A11 2.11558 0.00009 0.00032 -0.00026 0.00005 2.11563 A12 2.09716 -0.00001 -0.00013 0.00015 0.00001 2.09717 A13 2.15058 -0.00007 -0.00008 -0.00016 -0.00023 2.15036 A14 2.11029 0.00000 -0.00017 0.00036 0.00018 2.11047 A15 2.02231 0.00007 0.00025 -0.00019 0.00005 2.02236 A16 2.05135 0.00026 0.00038 -0.00003 0.00035 2.05170 A17 3.10762 -0.00079 0.00314 -0.00738 -0.00381 3.10381 A18 1.59431 -0.00015 0.00094 -0.00523 -0.00434 1.58996 A19 2.60383 -0.00016 0.00165 -0.00643 -0.00484 2.59899 A20 2.82247 -0.00006 0.00263 -0.00194 0.00082 2.82329 A21 2.44659 0.00013 -0.00315 0.00381 0.00074 2.44734 A22 2.39324 0.00021 -0.00136 0.00389 0.00264 2.39588 A23 2.88351 -0.00016 0.00058 -0.00307 -0.00237 2.88114 A24 3.45599 -0.00088 0.00330 -0.00970 -0.00655 3.44943 A25 6.12404 -0.00010 -0.02734 -0.06871 -0.09583 6.02821 D1 -0.00421 0.00009 0.00009 0.00216 0.00229 -0.00191 D2 3.13486 0.00018 0.00043 0.00128 0.00165 3.13651 D3 -3.14032 -0.00011 -0.00050 0.00077 0.00031 -3.14001 D4 -0.00125 -0.00002 -0.00016 -0.00010 -0.00033 -0.00158 D5 0.00730 -0.00022 -0.00065 -0.00320 -0.00387 0.00343 D6 -3.13955 -0.00002 -0.00008 -0.00187 -0.00197 -3.14152 D7 -0.00269 0.00011 0.00048 0.00102 0.00145 -0.00124 D8 3.14129 0.00000 0.00030 -0.00219 -0.00193 3.13936 D9 3.14140 0.00002 0.00014 0.00188 0.00208 -3.13970 D10 0.00220 -0.00008 -0.00004 -0.00133 -0.00130 0.00090 D11 2.87527 -0.00019 -0.08665 0.15666 0.07035 2.94562 D12 -0.26889 -0.00010 -0.08630 0.15577 0.06970 -0.19919 D13 0.00607 -0.00017 -0.00047 -0.00293 -0.00338 0.00269 D14 -3.14044 -0.00003 -0.00034 -0.00072 -0.00104 -3.14148 D15 -3.13796 -0.00007 -0.00028 0.00033 0.00006 -3.13789 D16 -0.00127 0.00007 -0.00015 0.00254 0.00240 0.00113 D17 -0.00301 0.00004 -0.00010 0.00193 0.00183 -0.00118 D18 3.13555 0.00015 0.00026 0.00200 0.00226 3.13781 D19 -3.13975 -0.00009 -0.00024 -0.00026 -0.00048 -3.14023 D20 -0.00118 0.00001 0.00012 -0.00018 -0.00006 -0.00124 D21 -0.00361 0.00015 0.00065 0.00112 0.00176 -0.00185 D22 3.14087 0.00005 0.00031 0.00104 0.00136 -3.14095 D23 -2.79737 -0.00059 0.08578 -0.13682 -0.05104 -2.84841 D24 -2.70108 0.00030 0.09229 -0.14005 -0.04721 -2.74830 D25 3.00481 0.00032 0.00268 0.00485 0.00790 3.01271 D26 0.02234 -0.00007 -0.00408 -0.00515 -0.00961 0.01274 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.106314 0.001800 NO RMS Displacement 0.018923 0.001200 NO Predicted change in Energy=-1.642081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 11:16:42 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573001 -0.229322 0.444194 2 6 0 -2.857594 -0.125053 1.820481 3 6 0 -1.783915 -0.044656 2.725488 4 6 0 -0.468308 -0.072958 2.222089 5 6 0 -0.280633 -0.177475 0.830436 6 7 0 -1.308439 -0.254101 -0.055573 7 1 0 -1.982141 0.038446 3.791680 8 1 0 -3.376850 -0.292050 -0.285153 9 1 0 -3.881649 -0.103532 2.183166 10 1 0 0.390356 -0.013473 2.886018 11 1 0 0.719147 -0.199007 0.401020 12 47 0 -5.146671 0.375007 5.372865 13 47 0 -6.901740 -0.054074 3.382039 14 47 0 -7.962809 -0.524055 0.872128 15 47 0 -9.798198 -0.423905 2.952061 16 47 0 -12.023978 -0.467907 4.450813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409266 0.000000 3 C 2.420964 1.406517 0.000000 4 C 2.759546 2.423364 1.408912 0.000000 5 C 2.325257 2.761098 2.422544 1.408135 0.000000 6 N 1.359962 2.436414 2.829178 2.434415 1.359143 7 H 3.409763 2.163048 1.087642 2.183511 3.422093 8 H 1.087223 2.175134 3.415056 3.846281 3.293056 9 H 2.180002 1.086597 2.167503 3.413700 3.847423 10 H 3.845853 3.420088 2.180412 1.087035 2.168535 11 H 3.292570 3.848819 3.419400 2.177665 1.088311 12 Ag 5.592923 4.255510 4.300331 5.658192 6.679612 13 Ag 5.234465 4.335737 5.159776 6.537193 7.096828 14 Ag 5.414797 5.207859 6.468655 7.628462 7.690103 15 Ag 7.650538 7.038591 8.026450 9.364981 9.754284 16 Ag 10.267954 9.542473 10.393016 11.775258 12.292177 6 7 8 9 10 6 N 0.000000 7 H 3.916736 0.000000 8 H 2.081458 4.321459 0.000000 9 H 3.414093 2.493111 2.526452 0.000000 10 H 3.405403 2.540012 4.932116 4.330374 0.000000 11 H 2.079091 4.341649 4.154115 4.934823 2.513512 12 Ag 6.678004 3.553543 5.965768 3.464600 6.082268 13 Ag 6.568272 4.937491 5.092129 3.249722 7.309060 14 Ag 6.724146 6.678966 4.735414 4.307149 8.607660 15 Ag 9.008368 7.874609 7.192402 5.974897 10.197031 16 Ag 11.626521 10.076176 9.860686 8.460054 12.520814 11 12 13 14 15 11 H 0.000000 12 Ag 7.710807 0.000000 13 Ag 8.184460 2.688451 0.000000 14 Ag 8.700802 5.384754 2.765213 0.000000 15 Ag 10.824644 5.304268 2.951461 2.775753 0.000000 16 Ag 13.373868 6.989852 5.248891 5.413246 2.683708 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3260445 0.0785115 0.0633495 Leave Link 202 at Mon Jun 2 11:16:44 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1030.1635267440 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 11:16:45 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= 3240 NPrTT= 20363 LenC2= 2992 LenP2D= 12590. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 11:17:00 2008, MaxMem= 62914560 cpu: 10.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 11:17:01 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= 7587.94830445718 Leave Link 401 at Mon Jun 2 11:17:28 2008, MaxMem= 62914560 cpu: 26.5 (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= 187416 LGW= 187415. 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= -977.303939684630 Grad=1.295D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773039396846D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773040602721D+02 DE=-1.21D-04 ILin= 3 X=4.243D-01 Y=-9.773040992202D+02 DE=-1.60D-04 ILin= 4 X=6.000D-01 Y=-9.773041433000D+02 DE=-2.04D-04 ILin= 5 X=8.485D-01 Y=-9.773041836351D+02 DE=-2.44D-04 ILin= 6 X=1.200D+00 Y=-9.773041966700D+02 DE=-2.57D-04 ILin= 7 X=1.697D+00 Y=-9.773041270850D+02 DE=-1.87D-04 An expanding polynomial of degree 7 produced 1.1131 Iteration 2 EE= -977.304198245162 Delta-E= -0.000258560532 Grad=1.154D-03 QCNR: CnvC1=1.15D-08 CnvC2=1.15D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-05 Max=3.36D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-05 Max=4.14D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.94D-06 Max=1.99D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-06 Max=9.90D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-06 Max=8.90D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-06 Max=3.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.85D-07 Max=2.11D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.80D-07 Max=1.30D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-07 Max=5.01D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-07 Max=3.24D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.75D-08 Max=1.55D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.29D-08 Max=6.99D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-08 Max=3.17D-07 LinEq1: Iter= 13 NonCon= 1 RMS=6.56D-09 Max=1.54D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.10D-09 Max=5.75D-08 Linear equations converged to 1.154D-08 1.154D-07 after 14 iterations. Angle between quadratic step and gradient= 37.50 degrees. ILin= 1 X=0.000D+00 Y=-9.773041982452D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041997031D+02 DE=-1.46D-06 ILin= 3 X=1.414D+00 Y=-9.773041994530D+02 DE=-1.21D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.304199703112 Delta-E= -0.000001457950 Grad=1.957D-05 QCNR: CnvC1=1.96D-10 CnvC2=1.96D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.48D-08 Max=1.17D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.11D-09 Max=9.30D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.51D-09 Max=6.69D-08 LinEq1: Iter= 3 NonCon= 1 RMS=9.82D-10 Max=3.04D-08 LinEq1: Iter= 4 NonCon= 1 RMS=5.69D-10 Max=1.40D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.48D-10 Max=6.03D-09 LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-10 Max=6.77D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-10 Max=3.48D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-11 Max=1.67D-09 Linear equations converged to 1.957D-10 1.957D-09 after 8 iterations. Angle between quadratic step and gradient= 40.36 degrees. ILin= 1 X=0.000D+00 Y=-9.773041997031D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773041997032D+02 DE=-4.37D-11 Iteration 4 EE= -977.304199703156 Delta-E= -0.000000000044 Grad=1.053D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304199703 a.u. after 4 cycles Convg = 0.1053D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 11:33:44 2008, MaxMem= 62914560 cpu: 972.2 (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= 3240 NPrTT= 20363 LenC2= 2992 LenP2D= 12590. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 11:33:59 2008, MaxMem= 62914560 cpu: 14.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 11:34:00 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 Mon Jun 2 11:35:29 2008, MaxMem= 62914560 cpu: 88.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.50217415D+01 3.82369589D-01-6.10136160D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268333 0.000291290 0.000563508 2 6 -0.000145074 -0.000023137 -0.000479786 3 6 0.000689129 -0.000082784 0.000244879 4 6 -0.000194713 0.000121462 0.000314604 5 6 -0.000116398 0.000120068 -0.000479011 6 7 0.000403773 -0.000205596 0.000272096 7 1 -0.000111309 -0.000000790 -0.000012917 8 1 0.000010076 -0.000080120 -0.000055089 9 1 -0.000500181 -0.000078632 -0.000677789 10 1 0.000024961 -0.000029290 -0.000036120 11 1 0.000039512 -0.000067826 0.000050570 12 47 0.000044012 0.000036003 0.000057245 13 47 -0.000255324 -0.000079575 0.000185218 14 47 0.000098075 0.000051813 -0.000059606 15 47 0.000087424 -0.000009127 0.000321863 16 47 0.000194368 0.000036241 -0.000209664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689129 RMS 0.000251174 Leave Link 716 at Mon Jun 2 11:35:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000889082 RMS 0.000196524 Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 Trust test= 1.37D+00 RLast= 1.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00059 0.00078 0.00158 0.00344 Eigenvalues --- 0.00461 0.01579 0.01851 0.01960 0.02001 Eigenvalues --- 0.02150 0.02284 0.02998 0.03488 0.04146 Eigenvalues --- 0.04645 0.04832 0.06374 0.07683 0.08583 Eigenvalues --- 0.10057 0.13991 0.15878 0.16030 0.16428 Eigenvalues --- 0.17035 0.20494 0.22108 0.22768 0.26729 Eigenvalues --- 0.28279 0.35152 0.35221 0.35281 0.35406 Eigenvalues --- 0.37549 0.40477 0.43418 0.44127 0.46331 Eigenvalues --- 0.63101 0.672351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69838001D-05. Quartic linear search produced a step of 0.70040. Iteration 1 RMS(Cart)= 0.01236863 RMS(Int)= 0.00345133 Iteration 2 RMS(Cart)= 0.00065837 RMS(Int)= 0.00009280 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00009279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 -0.00037 -0.00053 -0.00108 -0.00158 2.66155 R2 2.56996 0.00028 -0.00005 0.00045 0.00040 2.57036 R3 2.05455 0.00004 0.00009 0.00005 0.00014 2.05470 R4 2.65793 0.00051 0.00057 0.00139 0.00194 2.65987 R5 2.05337 -0.00003 0.00058 0.00034 0.00086 2.05423 R6 2.66246 -0.00018 -0.00032 -0.00076 -0.00107 2.66138 R7 2.05535 0.00001 0.00001 0.00001 0.00002 2.05537 R8 2.66099 0.00021 0.00017 0.00044 0.00062 2.66161 R9 2.05420 -0.00001 0.00003 0.00003 0.00006 2.05426 R10 2.56841 -0.00021 -0.00029 -0.00057 -0.00084 2.56756 R11 2.05661 0.00002 -0.00007 0.00001 -0.00006 2.05655 R12 6.54715 0.00011 0.02214 0.02476 0.04697 6.59411 R13 6.14108 -0.00003 0.00929 -0.02369 -0.01441 6.12667 R14 5.08044 -0.00008 0.00024 -0.00060 -0.00043 5.08001 R15 5.22549 -0.00005 -0.00032 -0.00050 -0.00084 5.22466 R16 5.57745 -0.00032 -0.00081 -0.00679 -0.00753 5.56992 R17 5.24541 0.00008 -0.00137 0.00162 0.00019 5.24561 R18 5.07147 -0.00028 -0.00152 -0.00303 -0.00455 5.06692 A1 2.15078 -0.00016 0.00006 -0.00039 -0.00038 2.15041 A2 2.10609 0.00013 0.00027 0.00063 0.00091 2.10700 A3 2.02631 0.00003 -0.00032 -0.00022 -0.00053 2.02578 A4 2.06969 0.00006 -0.00019 -0.00015 -0.00030 2.06939 A5 2.11502 -0.00012 0.00085 0.00260 0.00328 2.11830 A6 2.09847 0.00006 -0.00066 -0.00244 -0.00298 2.09549 A7 2.07346 0.00000 0.00011 0.00043 0.00051 2.07397 A8 2.08977 -0.00012 -0.00050 -0.00085 -0.00134 2.08844 A9 2.11995 0.00011 0.00039 0.00042 0.00082 2.12077 A10 2.07038 -0.00006 -0.00004 -0.00045 -0.00049 2.06989 A11 2.11563 0.00008 0.00004 0.00041 0.00045 2.11608 A12 2.09717 -0.00002 0.00001 0.00004 0.00004 2.09722 A13 2.15036 -0.00003 -0.00016 -0.00004 -0.00019 2.15017 A14 2.11047 -0.00004 0.00013 -0.00026 -0.00014 2.11033 A15 2.02236 0.00007 0.00003 0.00031 0.00033 2.02269 A16 2.05170 0.00019 0.00024 0.00060 0.00084 2.05254 A17 3.10381 -0.00089 -0.00267 -0.00583 -0.00826 3.09555 A18 1.58996 -0.00014 -0.00304 -0.00835 -0.01128 1.57868 A19 2.59899 -0.00012 -0.00339 -0.00708 -0.01038 2.58861 A20 2.82329 -0.00011 0.00057 0.00075 0.00086 2.82415 A21 2.44734 0.00009 0.00052 -0.00161 -0.00135 2.44598 A22 2.39588 0.00014 0.00185 0.00316 0.00480 2.40068 A23 2.88114 -0.00014 -0.00166 -0.00348 -0.00535 2.87579 A24 3.44943 -0.00077 -0.00459 -0.00602 -0.01087 3.43856 A25 6.02821 0.00006 -0.06712 0.05450 -0.01262 6.01560 D1 -0.00191 0.00006 0.00161 0.00032 0.00192 0.00001 D2 3.13651 0.00008 0.00116 0.00211 0.00327 3.13978 D3 -3.14001 -0.00007 0.00022 -0.00216 -0.00195 3.14123 D4 -0.00158 -0.00004 -0.00023 -0.00037 -0.00060 -0.00218 D5 0.00343 -0.00010 -0.00271 -0.00085 -0.00356 -0.00013 D6 -3.14152 0.00002 -0.00138 0.00153 0.00015 -3.14137 D7 -0.00124 0.00002 0.00102 -0.00019 0.00083 -0.00041 D8 3.13936 0.00001 -0.00135 0.00110 -0.00025 3.13911 D9 -3.13970 0.00000 0.00146 -0.00197 -0.00051 -3.14021 D10 0.00090 -0.00002 -0.00091 -0.00068 -0.00159 -0.00069 D11 2.94562 -0.00004 0.04927 0.02919 0.07844 3.02406 D12 -0.19919 -0.00001 0.04882 0.03101 0.07982 -0.11937 D13 0.00269 -0.00005 -0.00237 0.00060 -0.00177 0.00092 D14 -3.14148 0.00001 -0.00073 0.00016 -0.00057 3.14113 D15 -3.13789 -0.00004 0.00004 -0.00071 -0.00067 -3.13856 D16 0.00113 0.00002 0.00168 -0.00115 0.00053 0.00166 D17 -0.00118 0.00001 0.00128 -0.00120 0.00009 -0.00109 D18 3.13781 0.00008 0.00158 0.00127 0.00285 3.14066 D19 -3.14023 -0.00005 -0.00034 -0.00076 -0.00110 -3.14132 D20 -0.00124 0.00003 -0.00004 0.00171 0.00167 0.00043 D21 -0.00185 0.00007 0.00123 0.00130 0.00253 0.00069 D22 -3.14095 -0.00001 0.00095 -0.00105 -0.00011 -3.14106 D23 -2.84841 -0.00029 -0.03575 -0.05210 -0.08784 -2.93625 D24 -2.74830 0.00023 -0.03307 -0.05444 -0.08756 -2.83585 D25 3.01271 0.00021 0.00553 0.01039 0.01589 3.02860 D26 0.01274 -0.00008 -0.00673 0.00032 -0.00637 0.00636 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.035616 0.001800 NO RMS Displacement 0.012390 0.001200 NO Predicted change in Energy=-1.958536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 11:35:33 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 -2.573973 -0.231217 0.437692 2 6 0 -2.863431 -0.129023 1.812266 3 6 0 -1.792048 -0.046982 2.721435 4 6 0 -0.475067 -0.070676 2.223004 5 6 0 -0.282629 -0.174620 0.831625 6 7 0 -1.307213 -0.254710 -0.057120 7 1 0 -1.995296 0.034819 3.786793 8 1 0 -3.374497 -0.296969 -0.295151 9 1 0 -3.888024 -0.111216 2.174992 10 1 0 0.381313 -0.009291 2.889760 11 1 0 0.718626 -0.195341 0.405703 12 47 0 -5.146443 0.384151 5.391712 13 47 0 -6.890952 -0.064496 3.396230 14 47 0 -7.944946 -0.510549 0.879469 15 47 0 -9.782690 -0.430144 2.958316 16 47 0 -12.019154 -0.461852 4.437026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408432 0.000000 3 C 2.420915 1.407545 0.000000 4 C 2.760167 2.424127 1.408344 0.000000 5 C 2.325649 2.761209 2.421986 1.408465 0.000000 6 N 1.360173 2.435614 2.828177 2.434195 1.358696 7 H 3.409123 2.163160 1.087653 2.183497 3.422004 8 H 1.087299 2.174994 3.415615 3.846947 3.293059 9 H 2.181591 1.087050 2.166989 3.413535 3.848055 10 H 3.846506 3.421067 2.180195 1.087069 2.168888 11 H 3.292950 3.848890 3.418787 2.177850 1.088279 12 Ag 5.615923 4.276438 4.309086 5.662978 6.690538 13 Ag 5.236129 4.328283 5.143392 6.522275 7.089377 14 Ag 5.396345 5.180489 6.439401 7.602477 7.669827 15 Ag 7.639287 7.019989 8.003330 9.343540 9.738545 16 Ag 10.259596 9.530341 10.378299 11.760989 12.281183 6 7 8 9 10 6 N 0.000000 7 H 3.915732 0.000000 8 H 2.081371 4.321406 0.000000 9 H 3.415186 2.490311 2.529787 0.000000 10 H 3.405210 2.540646 4.932801 4.329956 0.000000 11 H 2.078884 4.341672 4.153935 4.935452 2.513749 12 Ag 6.696088 3.553522 5.995342 3.489454 6.080349 13 Ag 6.568101 4.912215 5.103508 3.242096 7.290089 14 Ag 6.708364 6.644419 4.723807 4.277437 8.580159 15 Ag 8.997629 7.845131 7.188027 5.955032 10.172943 16 Ag 11.618345 10.057198 9.856510 8.447191 12.504817 11 12 13 14 15 11 H 0.000000 12 Ag 7.719788 0.000000 13 Ag 8.177167 2.688224 0.000000 14 Ag 8.682240 5.384464 2.764770 0.000000 15 Ag 10.809653 5.298989 2.947476 2.775856 0.000000 16 Ag 13.363145 6.990087 5.247819 5.409044 2.681298 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3251410 0.0787278 0.0634543 Leave Link 202 at Mon Jun 2 11:35:35 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1030.6824350148 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 11:35:36 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12595. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 11:35:47 2008, MaxMem= 62914560 cpu: 10.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 11:35:47 2008, MaxMem= 62914560 cpu: 0.2 (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= 7587.39384531943 Leave Link 401 at Mon Jun 2 11:36:15 2008, MaxMem= 62914560 cpu: 26.6 (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= 187416 LGW= 187415. 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= -977.304172034358 Grad=6.678D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.02D-05 Max=1.76D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-05 Max=5.72D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.03D-05 Max=1.80D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.84D-06 Max=1.47D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.97D-06 Max=1.13D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.43D-06 Max=7.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.51D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.05D-07 Max=2.24D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.52D-07 Max=8.98D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.17D-07 Max=7.08D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.27D-08 Max=1.60D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.12D-08 Max=1.51D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.44D-08 Max=6.91D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-08 Max=2.96D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.62D-09 Max=1.21D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.70D-09 Max=7.22D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 38.50 degrees. ILin= 1 X=0.000D+00 Y=-9.773041720344D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773042281899D+02 DE=-5.62D-05 ILin= 3 X=1.414D+00 Y=-9.773042185530D+02 DE=-4.65D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.304228189946 Delta-E= -0.000056155588 Grad=1.263D-05 QCNR: CnvC1=1.26D-10 CnvC2=1.26D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.20D-07 Max=2.33D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.87D-08 Max=1.78D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-08 Max=1.17D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-08 Max=3.06D-07 LinEq1: Iter= 4 NonCon= 1 RMS=7.53D-09 Max=1.77D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.39D-09 Max=1.12D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.63D-09 Max=9.05D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-09 Max=4.31D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.99D-10 Max=2.24D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.78D-10 Max=1.76D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-10 Max=3.94D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.96D-11 Max=1.78D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.35D-11 Max=1.45D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.08D-11 Max=4.47D-10 Linear equations converged to 1.263D-10 1.263D-09 after 13 iterations. Angle between quadratic step and gradient= 50.76 degrees. ILin= 1 X=0.000D+00 Y=-9.773042281899D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773042281900D+02 DE=-5.87D-11 Iteration 3 EE= -977.304228190005 Delta-E= -0.000000000059 Grad=1.941D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304228190 a.u. after 3 cycles Convg = 0.1941D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 11:51:27 2008, MaxMem= 62914560 cpu: 908.6 (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= 3240 NPrTT= 20363 LenC2= 2993 LenP2D= 12595. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 11:51:44 2008, MaxMem= 62914560 cpu: 15.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 11:51:44 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 Mon Jun 2 11:53:14 2008, MaxMem= 62914560 cpu: 88.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.50016535D+01 3.77493842D-01-6.11106685D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266535 -0.000117560 0.000134058 2 6 0.000132401 0.000049189 0.000789364 3 6 -0.000077425 0.000050348 0.000032373 4 6 0.000032202 0.000066704 0.000098959 5 6 -0.000077481 -0.000090554 -0.000214245 6 7 0.000331932 0.000079342 0.000002480 7 1 -0.000036568 -0.000024633 0.000002485 8 1 0.000021250 0.000007944 0.000010265 9 1 -0.000317899 -0.000023971 -0.001086329 10 1 -0.000006740 -0.000015826 -0.000043727 11 1 0.000057943 -0.000001413 0.000017786 12 47 0.000100810 -0.000014710 0.000063161 13 47 -0.000178250 0.000012367 0.000180204 14 47 0.000112293 -0.000011349 -0.000077110 15 47 0.000143037 0.000038329 0.000146078 16 47 0.000029030 -0.000004207 -0.000055803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086329 RMS 0.000222777 Leave Link 716 at Mon Jun 2 11:53:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001094374 RMS 0.000177780 Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 55 Trust test= 1.45D+00 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00055 0.00077 0.00159 0.00301 Eigenvalues --- 0.00390 0.01498 0.01783 0.01962 0.02000 Eigenvalues --- 0.02153 0.02241 0.02960 0.03742 0.04056 Eigenvalues --- 0.04308 0.04751 0.06134 0.07662 0.08670 Eigenvalues --- 0.09391 0.14536 0.15900 0.16032 0.16660 Eigenvalues --- 0.17212 0.19561 0.22102 0.22637 0.26516 Eigenvalues --- 0.28756 0.35157 0.35245 0.35280 0.35434 Eigenvalues --- 0.38986 0.41017 0.43604 0.46027 0.46367 Eigenvalues --- 0.63034 0.675741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72415772D-05. Quartic linear search produced a step of 1.19608. Iteration 1 RMS(Cart)= 0.02853992 RMS(Int)= 0.02675100 Iteration 2 RMS(Cart)= 0.00671710 RMS(Int)= 0.00039704 Iteration 3 RMS(Cart)= 0.00027840 RMS(Int)= 0.00033936 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00033936 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66155 0.00005 -0.00188 0.00001 -0.00189 2.65966 R2 2.57036 0.00027 0.00048 -0.00027 0.00021 2.57056 R3 2.05470 -0.00002 0.00017 -0.00001 0.00016 2.05486 R4 2.65987 -0.00007 0.00232 -0.00052 0.00181 2.66169 R5 2.05423 -0.00034 0.00102 0.00033 0.00138 2.05561 R6 2.66138 0.00009 -0.00129 -0.00004 -0.00133 2.66006 R7 2.05537 0.00001 0.00003 0.00008 0.00010 2.05547 R8 2.66161 0.00015 0.00075 0.00029 0.00103 2.66264 R9 2.05426 -0.00003 0.00008 -0.00002 0.00006 2.05432 R10 2.56756 -0.00009 -0.00101 -0.00048 -0.00150 2.56607 R11 2.05655 0.00005 -0.00007 -0.00008 -0.00015 2.05640 R12 6.59411 0.00005 0.05618 0.02623 0.08238 6.67649 R13 6.12667 -0.00006 -0.01724 -0.02212 -0.03936 6.08731 R14 5.08001 0.00000 -0.00051 -0.00294 -0.00340 5.07661 R15 5.22466 -0.00003 -0.00100 -0.00034 -0.00135 5.22330 R16 5.56992 -0.00023 -0.00901 0.01125 0.00230 5.57222 R17 5.24561 0.00010 0.00023 -0.00273 -0.00255 5.24306 R18 5.06692 -0.00005 -0.00545 -0.00006 -0.00551 5.06141 A1 2.15041 -0.00009 -0.00045 0.00066 0.00022 2.15063 A2 2.10700 0.00005 0.00108 0.00004 0.00111 2.10811 A3 2.02578 0.00004 -0.00063 -0.00070 -0.00134 2.02444 A4 2.06939 0.00013 -0.00036 -0.00001 -0.00040 2.06900 A5 2.11830 -0.00035 0.00392 -0.00028 0.00371 2.12201 A6 2.09549 0.00023 -0.00356 0.00029 -0.00332 2.09218 A7 2.07397 -0.00007 0.00062 -0.00054 0.00009 2.07406 A8 2.08844 0.00000 -0.00160 -0.00040 -0.00201 2.08643 A9 2.12077 0.00007 0.00098 0.00094 0.00191 2.12269 A10 2.06989 0.00004 -0.00059 0.00050 -0.00010 2.06979 A11 2.11608 0.00002 0.00054 -0.00043 0.00011 2.11619 A12 2.09722 -0.00005 0.00005 -0.00006 -0.00001 2.09721 A13 2.15017 0.00001 -0.00022 -0.00006 -0.00029 2.14988 A14 2.11033 -0.00004 -0.00017 0.00037 0.00020 2.11053 A15 2.02269 0.00003 0.00040 -0.00031 0.00009 2.02277 A16 2.05254 -0.00001 0.00101 -0.00055 0.00046 2.05300 A17 3.09555 -0.00109 -0.00988 -0.01735 -0.02750 3.06805 A18 1.57868 -0.00014 -0.01349 -0.01363 -0.02718 1.55150 A19 2.58861 -0.00009 -0.01241 -0.01560 -0.02798 2.56064 A20 2.82415 -0.00013 0.00103 -0.00383 -0.00309 2.82106 A21 2.44598 0.00008 -0.00162 0.00564 0.00359 2.44957 A22 2.40068 0.00006 0.00574 0.00789 0.01342 2.41410 A23 2.87579 -0.00007 -0.00640 -0.00675 -0.01337 2.86242 A24 3.43856 -0.00056 -0.01300 -0.01869 -0.03192 3.40665 A25 6.01560 0.00015 -0.01509 -0.03210 -0.04789 5.96770 D1 0.00001 0.00001 0.00230 0.00045 0.00259 0.00259 D2 3.13978 -0.00004 0.00391 -0.00005 0.00404 -3.13936 D3 3.14123 0.00003 -0.00234 0.00167 -0.00082 3.14041 D4 -0.00218 -0.00002 -0.00072 0.00117 0.00064 -0.00154 D5 -0.00013 0.00002 -0.00426 -0.00002 -0.00422 -0.00435 D6 -3.14137 0.00000 0.00018 -0.00119 -0.00097 3.14085 D7 -0.00041 -0.00002 0.00099 0.00085 0.00199 0.00159 D8 3.13911 -0.00001 -0.00030 -0.00065 -0.00081 3.13830 D9 -3.14021 0.00003 -0.00061 0.00134 0.00056 -3.13965 D10 -0.00069 0.00005 -0.00191 -0.00015 -0.00224 -0.00294 D11 3.02406 0.00012 0.09382 0.14864 0.24142 -3.01770 D12 -0.11937 0.00006 0.09547 0.14814 0.24290 0.12353 D13 0.00092 0.00001 -0.00212 -0.00248 -0.00466 -0.00374 D14 3.14113 0.00002 -0.00069 -0.00091 -0.00164 3.13949 D15 -3.13856 -0.00001 -0.00080 -0.00096 -0.00179 -3.14035 D16 0.00166 0.00000 0.00063 0.00061 0.00123 0.00288 D17 -0.00109 0.00002 0.00010 0.00305 0.00311 0.00202 D18 3.14066 0.00000 0.00341 -0.00060 0.00282 -3.13970 D19 -3.14132 0.00001 -0.00131 0.00149 0.00013 -3.14119 D20 0.00043 -0.00001 0.00200 -0.00215 -0.00016 0.00026 D21 0.00069 -0.00003 0.00303 -0.00176 0.00130 0.00199 D22 -3.14106 -0.00001 -0.00013 0.00171 0.00158 -3.13948 D23 -2.93625 0.00005 -0.10506 -0.13031 -0.23536 3.11157 D24 -2.83585 0.00012 -0.10473 -0.12927 -0.23564 -3.07150 D25 3.02860 0.00006 0.01901 -0.00595 0.01195 3.04055 D26 0.00636 -0.00008 -0.00762 0.00267 -0.00385 0.00251 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.081463 0.001800 NO RMS Displacement 0.028823 0.001200 NO Predicted change in Energy=-3.118287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 11:53:18 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 -2.575316 -0.231061 0.422436 2 6 0 -2.877480 -0.141625 1.794138 3 6 0 -1.813712 -0.060531 2.713761 4 6 0 -0.493046 -0.070076 2.226724 5 6 0 -0.287940 -0.165197 0.835971 6 7 0 -1.304010 -0.246112 -0.061224 7 1 0 -2.028732 0.012272 3.777515 8 1 0 -3.368050 -0.296464 -0.318982 9 1 0 -3.904722 -0.133794 2.151879 10 1 0 0.357213 -0.007400 2.901199 11 1 0 0.716892 -0.177571 0.418435 12 47 0 -5.126220 0.412974 5.421650 13 47 0 -6.861802 -0.065011 3.427616 14 47 0 -7.901837 -0.514702 0.906487 15 47 0 -9.751808 -0.433297 2.972612 16 47 0 -12.015852 -0.450520 4.403535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407432 0.000000 3 C 2.420597 1.408505 0.000000 4 C 2.759931 2.424412 1.407641 0.000000 5 C 2.325390 2.761224 2.421782 1.409010 0.000000 6 N 1.360284 2.434972 2.827503 2.433795 1.357905 7 H 3.408008 2.162833 1.087707 2.184048 3.422650 8 H 1.087384 2.174835 3.416015 3.846754 3.292146 9 H 2.183518 1.087780 2.166426 3.413092 3.848859 10 H 3.846299 3.421526 2.179649 1.087100 2.169398 11 H 3.292646 3.848813 3.418506 2.178398 1.088200 12 Ag 5.649250 4.303865 4.304599 5.648644 6.691164 13 Ag 5.237617 4.306848 5.098315 6.480988 7.066988 14 Ag 5.355986 5.115787 6.366928 7.538627 7.622241 15 Ag 7.618814 6.980706 7.951058 9.295856 9.705766 16 Ag 10.247976 9.508639 10.348482 11.732787 12.261845 6 7 8 9 10 6 N 0.000000 7 H 3.915086 0.000000 8 H 2.080681 4.320923 0.000000 9 H 3.416744 2.486638 2.533700 0.000000 10 H 3.404790 2.541860 4.932616 4.329151 0.000000 11 H 2.078177 4.342570 4.152670 4.936200 2.514448 12 Ag 6.716069 3.529613 6.045603 3.533046 6.049580 13 Ag 6.564590 4.846335 5.128048 3.221266 7.238412 14 Ag 6.673824 6.558496 4.701556 4.203929 8.511647 15 Ag 8.977999 7.777679 7.183709 5.911997 10.118240 16 Ag 11.606869 10.017417 9.854460 8.423817 12.471812 11 12 13 14 15 11 H 0.000000 12 Ag 7.715106 0.000000 13 Ag 8.155026 2.686426 0.000000 14 Ag 8.639117 5.380644 2.764053 0.000000 15 Ag 10.778817 5.301889 2.948694 2.774507 0.000000 16 Ag 13.344598 7.017778 5.259779 5.399869 2.678383 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3245734 0.0789959 0.0636035 Leave Link 202 at Mon Jun 2 11:53:20 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1031.7631403410 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 11:53:20 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2994 LenP2D= 12603. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 11:53:35 2008, MaxMem= 62914560 cpu: 10.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 11:53:35 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= 7586.59174253137 Leave Link 401 at Mon Jun 2 11:54:03 2008, MaxMem= 62914560 cpu: 26.6 (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= 187416 LGW= 187415. 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= -977.303932381025 Grad=1.666D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773039323810D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773040925184D+02 DE=-1.60D-04 ILin= 3 X=4.243D-01 Y=-9.773041437092D+02 DE=-2.11D-04 ILin= 4 X=6.000D-01 Y=-9.773042009636D+02 DE=-2.69D-04 ILin= 5 X=8.485D-01 Y=-9.773042516528D+02 DE=-3.19D-04 ILin= 6 X=1.200D+00 Y=-9.773042627769D+02 DE=-3.30D-04 ILin= 7 X=1.697D+00 Y=-9.773041573875D+02 DE=-2.25D-04 An expanding polynomial of degree 7 produced 1.0794 Iteration 2 EE= -977.304266955876 Delta-E= -0.000334574851 Grad=2.173D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-05 Max=1.53D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-05 Max=5.75D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.69D-05 Max=4.29D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-05 Max=2.86D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.40D-06 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.96D-06 Max=1.21D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=3.05D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.88D-07 Max=1.80D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=4.55D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-07 Max=2.74D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.51D-08 Max=1.52D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.30D-08 Max=4.87D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.39D-08 Max=2.94D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.11D-09 Max=1.56D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.90D-09 Max=1.00D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 44.67 degrees. ILin= 1 X=0.000D+00 Y=-9.773042669559D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773042710529D+02 DE=-4.10D-06 ILin= 3 X=1.414D+00 Y=-9.773042703499D+02 DE=-3.39D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.304271052872 Delta-E= -0.000004096996 Grad=1.453D-05 QCNR: CnvC1=1.45D-10 CnvC2=1.45D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.09D-08 Max=6.84D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-08 Max=4.12D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.64D-09 Max=1.75D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.05D-09 Max=1.18D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.88D-09 Max=5.62D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-09 Max=4.53D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.58D-10 Max=2.01D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.04D-10 Max=1.18D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.74D-10 Max=9.16D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-10 Max=4.21D-09 LinEq1: Iter= 10 NonCon= 1 RMS=7.78D-11 Max=1.78D-09 LinEq1: Iter= 11 NonCon= 0 RMS=4.69D-11 Max=1.32D-09 Linear equations converged to 1.453D-10 1.453D-09 after 11 iterations. Angle between quadratic step and gradient= 57.72 degrees. ILin= 1 X=0.000D+00 Y=-9.773042710529D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773042710529D+02 DE=-3.07D-11 Iteration 4 EE= -977.304271052903 Delta-E= -0.000000000031 Grad=1.303D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304271053 a.u. after 4 cycles Convg = 0.1303D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 12:12:08 2008, MaxMem= 62914560 cpu: 1080.7 (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= 3240 NPrTT= 20363 LenC2= 2994 LenP2D= 12603. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 12:12:23 2008, MaxMem= 62914560 cpu: 14.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:12:23 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 Mon Jun 2 12:13:53 2008, MaxMem= 62914560 cpu: 88.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49527207D+01 3.53748793D-01-6.12906846D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536399 -0.000549319 -0.000543588 2 6 0.000194368 0.000007837 0.002157192 3 6 -0.000902993 0.000342097 -0.000201066 4 6 0.000453771 -0.000266267 -0.000110005 5 6 0.000115642 0.000036735 0.000301507 6 7 0.000171286 0.000315097 -0.000323763 7 1 0.000157137 -0.000018219 0.000002006 8 1 -0.000026665 0.000066981 0.000122947 9 1 0.000032035 0.000086506 -0.001626251 10 1 -0.000015397 0.000003525 -0.000065914 11 1 0.000136469 -0.000010262 0.000045395 12 47 0.000200589 -0.000043525 0.000206300 13 47 -0.000261992 0.000037981 0.000057738 14 47 0.000175903 -0.000054906 -0.000156341 15 47 0.000302816 0.000077387 -0.000041013 16 47 -0.000196570 -0.000031648 0.000174855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157192 RMS 0.000462942 Leave Link 716 at Mon Jun 2 12:13:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001329439 RMS 0.000267445 Search for a local minimum. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 Trust test= 1.37D+00 RLast= 4.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00060 0.00078 0.00149 0.00184 Eigenvalues --- 0.00372 0.01215 0.01752 0.01962 0.02012 Eigenvalues --- 0.02148 0.02220 0.02980 0.03741 0.03924 Eigenvalues --- 0.04390 0.04757 0.06145 0.07642 0.08780 Eigenvalues --- 0.09060 0.14575 0.15918 0.16038 0.16737 Eigenvalues --- 0.17478 0.18802 0.22101 0.22442 0.26446 Eigenvalues --- 0.28394 0.35156 0.35241 0.35284 0.35420 Eigenvalues --- 0.38802 0.41426 0.43569 0.45927 0.48366 Eigenvalues --- 0.63662 0.680011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38438718D-05. Quartic linear search produced a step of 0.66740. Iteration 1 RMS(Cart)= 0.04933131 RMS(Int)= 0.01025328 Iteration 2 RMS(Cart)= 0.00653328 RMS(Int)= 0.00078988 Iteration 3 RMS(Cart)= 0.00011976 RMS(Int)= 0.00078936 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00078936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65966 0.00053 -0.00126 -0.00105 -0.00242 2.65724 R2 2.57056 0.00043 0.00014 0.00086 0.00101 2.57157 R3 2.05486 -0.00007 0.00011 -0.00004 0.00007 2.05493 R4 2.66169 -0.00044 0.00121 0.00133 0.00259 2.66428 R5 2.05561 -0.00080 0.00092 0.00029 0.00142 2.05702 R6 2.66006 0.00043 -0.00089 -0.00086 -0.00175 2.65830 R7 2.05547 -0.00003 0.00007 -0.00008 -0.00001 2.05546 R8 2.66264 -0.00008 0.00069 0.00062 0.00125 2.66390 R9 2.05432 -0.00005 0.00004 0.00001 0.00005 2.05437 R10 2.56607 0.00038 -0.00100 -0.00078 -0.00182 2.56424 R11 2.05640 0.00011 -0.00010 0.00006 -0.00004 2.05636 R12 6.67649 0.00004 0.05498 0.08546 0.14019 6.81668 R13 6.08731 -0.00008 -0.02627 -0.02767 -0.05389 6.03342 R14 5.07661 0.00020 -0.00227 0.00102 -0.00098 5.07563 R15 5.22330 0.00002 -0.00090 -0.00042 -0.00132 5.22198 R16 5.57222 -0.00025 0.00154 -0.00632 -0.00479 5.56743 R17 5.24306 0.00019 -0.00170 -0.00108 -0.00278 5.24028 R18 5.06141 0.00026 -0.00368 -0.00168 -0.00536 5.05605 A1 2.15063 -0.00020 0.00015 -0.00020 0.00004 2.15067 A2 2.10811 -0.00001 0.00074 0.00059 0.00128 2.10939 A3 2.02444 0.00021 -0.00089 -0.00040 -0.00135 2.02309 A4 2.06900 0.00021 -0.00026 -0.00031 -0.00073 2.06827 A5 2.12201 -0.00066 0.00248 0.00221 0.00520 2.12721 A6 2.09218 0.00045 -0.00221 -0.00189 -0.00447 2.08770 A7 2.07406 -0.00003 0.00006 0.00052 0.00066 2.07472 A8 2.08643 0.00017 -0.00134 -0.00068 -0.00207 2.08436 A9 2.12269 -0.00015 0.00128 0.00017 0.00140 2.12409 A10 2.06979 0.00006 -0.00006 -0.00040 -0.00048 2.06931 A11 2.11619 0.00002 0.00007 0.00053 0.00061 2.11679 A12 2.09721 -0.00007 -0.00001 -0.00012 -0.00013 2.09708 A13 2.14988 0.00004 -0.00019 0.00003 -0.00021 2.14967 A14 2.11053 -0.00011 0.00013 -0.00040 -0.00024 2.11028 A15 2.02277 0.00007 0.00006 0.00037 0.00045 2.02323 A16 2.05300 -0.00008 0.00031 0.00037 0.00069 2.05369 A17 3.06805 -0.00133 -0.01836 -0.03057 -0.04962 3.01844 A18 1.55150 -0.00012 -0.01814 -0.02541 -0.04393 1.50757 A19 2.56064 -0.00003 -0.01867 -0.02573 -0.04458 2.51606 A20 2.82106 -0.00009 -0.00206 -0.00292 -0.00456 2.81649 A21 2.44957 0.00003 0.00239 0.00211 0.00405 2.45362 A22 2.41410 -0.00010 0.00895 0.01092 0.01988 2.43398 A23 2.86242 0.00010 -0.00892 -0.01212 -0.02104 2.84138 A24 3.40665 -0.00028 -0.02130 -0.02093 -0.04208 3.36456 A25 5.96770 0.00024 -0.03196 0.10741 0.07354 6.04125 D1 0.00259 -0.00005 0.00173 0.00104 0.00237 0.00496 D2 -3.13936 -0.00017 0.00270 0.00129 0.00441 -3.13495 D3 3.14041 0.00011 -0.00054 -0.00100 -0.00189 3.13852 D4 -0.00154 -0.00001 0.00043 -0.00074 0.00015 -0.00139 D5 -0.00435 0.00015 -0.00281 -0.00143 -0.00408 -0.00843 D6 3.14085 -0.00001 -0.00064 0.00051 -0.00002 3.14083 D7 0.00159 -0.00010 0.00133 -0.00112 0.00058 0.00217 D8 3.13830 -0.00002 -0.00054 -0.00046 -0.00068 3.13762 D9 -3.13965 0.00002 0.00037 -0.00137 -0.00141 -3.14107 D10 -0.00294 0.00010 -0.00150 -0.00071 -0.00268 -0.00561 D11 -3.01770 0.00017 0.16113 -0.07094 0.08763 -2.93007 D12 0.12353 0.00005 0.16211 -0.07068 0.08970 0.21322 D13 -0.00374 0.00016 -0.00311 0.00163 -0.00162 -0.00537 D14 3.13949 0.00006 -0.00110 0.00020 -0.00100 3.13849 D15 -3.14035 0.00007 -0.00119 0.00096 -0.00032 -3.14067 D16 0.00288 -0.00003 0.00082 -0.00047 0.00030 0.00318 D17 0.00202 -0.00006 0.00208 -0.00213 -0.00014 0.00188 D18 -3.13970 -0.00007 0.00188 0.00046 0.00235 -3.13735 D19 -3.14119 0.00003 0.00009 -0.00072 -0.00076 3.14123 D20 0.00026 0.00002 -0.00011 0.00187 0.00174 0.00200 D21 0.00199 -0.00009 0.00087 0.00198 0.00294 0.00493 D22 -3.13948 -0.00008 0.00106 -0.00048 0.00056 -3.13892 D23 3.11157 0.00026 -0.15708 0.02601 -0.13112 2.98045 D24 -3.07150 -0.00004 -0.15727 0.03707 -0.12399 3.08769 D25 3.04055 -0.00011 0.00798 0.00111 0.00660 3.04715 D26 0.00251 -0.00002 -0.00257 0.00238 0.00229 0.00480 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.120633 0.001800 NO RMS Displacement 0.051665 0.001200 NO Predicted change in Energy=-4.413782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:13:57 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576023 -0.261819 0.398522 2 6 0 -2.900778 -0.162456 1.763046 3 6 0 -1.851311 -0.053934 2.698241 4 6 0 -0.524114 -0.046551 2.232045 5 6 0 -0.296311 -0.154879 0.845124 6 7 0 -1.296652 -0.264106 -0.065189 7 1 0 -2.085583 0.027527 3.757287 8 1 0 -3.354863 -0.350037 -0.355207 9 1 0 -3.932366 -0.168874 2.110439 10 1 0 0.314789 0.038259 2.918261 11 1 0 0.714932 -0.157142 0.443235 12 47 0 -5.087565 0.366556 5.485486 13 47 0 -6.816186 -0.072205 3.477138 14 47 0 -7.838880 -0.451065 0.938107 15 47 0 -9.701806 -0.415084 2.991871 16 47 0 -12.003707 -0.442308 4.355345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406153 0.000000 3 C 2.420151 1.409875 0.000000 4 C 2.760159 2.425268 1.406714 0.000000 5 C 2.325506 2.761501 2.421210 1.409673 0.000000 6 N 1.360817 2.434337 2.826369 2.433399 1.356939 7 H 3.406692 2.162783 1.087703 2.184041 3.422785 8 H 1.087420 2.174483 3.416415 3.846962 3.291447 9 H 2.186084 1.088529 2.165528 3.412613 3.849950 10 H 3.846547 3.422671 2.179196 1.087126 2.169940 11 H 3.292923 3.849063 3.417793 2.178832 1.088178 12 Ag 5.707880 4.349534 4.291722 5.619663 6.690363 13 Ag 5.243359 4.275123 5.025634 6.414131 7.031579 14 Ag 5.293829 5.014845 6.253541 7.439335 7.548955 15 Ag 7.584572 6.915766 7.864281 9.216462 9.650884 16 Ag 10.225960 9.468984 10.294075 11.681014 12.225686 6 7 8 9 10 6 N 0.000000 7 H 3.913921 0.000000 8 H 2.080319 4.320443 0.000000 9 H 3.418978 2.482194 2.538846 0.000000 10 H 3.404283 2.542807 4.932820 4.328256 0.000000 11 H 2.077596 4.342802 4.151861 4.937315 2.514767 12 Ag 6.751202 3.480446 6.134284 3.607230 5.990313 13 Ag 6.561262 4.739940 5.171538 3.192746 7.153695 14 Ag 6.621352 6.424738 4.667898 4.088380 8.404925 15 Ag 8.945111 7.667373 7.175712 5.841574 10.027119 16 Ag 11.585073 9.947241 9.848874 8.382179 12.411346 11 12 13 14 15 11 H 0.000000 12 Ag 7.705032 0.000000 13 Ag 8.119699 2.685908 0.000000 14 Ag 8.573155 5.377443 2.763352 0.000000 15 Ag 10.727092 5.302858 2.946159 2.773037 0.000000 16 Ag 13.309760 7.054397 5.274335 5.387335 2.675548 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3229659 0.0795194 0.0638703 Leave Link 202 at Mon Jun 2 12:13:59 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1033.5384664675 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:14:00 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 2997 LenP2D= 12620. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 180 180 180 180. Leave Link 302 at Mon Jun 2 12:14:09 2008, MaxMem= 62914560 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:14:10 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= 7585.25159133035 Leave Link 401 at Mon Jun 2 12:14:37 2008, MaxMem= 62914560 cpu: 26.8 (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= 187416 LGW= 187415. 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= -977.303011086829 Grad=3.235D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773030110868D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773036345567D+02 DE=-6.23D-04 ILin= 3 X=4.243D-01 Y=-9.773038344807D+02 DE=-8.23D-04 ILin= 4 X=6.000D-01 Y=-9.773040588881D+02 DE=-1.05D-03 ILin= 5 X=8.485D-01 Y=-9.773042595904D+02 DE=-1.25D-03 ILin= 6 X=1.200D+00 Y=-9.773043101094D+02 DE=-1.30D-03 ILin= 7 X=1.697D+00 Y=-9.773039149366D+02 DE=-9.04D-04 An expanding polynomial of degree 7 produced 1.0892 Iteration 2 EE= -977.304323686531 Delta-E= -0.001312599702 Grad=3.759D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.99D-05 Max=2.27D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.92D-05 Max=8.27D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.74D-05 Max=6.04D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.85D-05 Max=4.16D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.67D-06 Max=1.96D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.46D-06 Max=8.46D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=5.46D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-06 Max=4.07D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.67D-07 Max=7.16D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-07 Max=5.54D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=2.34D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.92D-08 Max=7.49D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.34D-08 Max=6.77D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.16D-08 Max=2.73D-07 LinEq1: Iter= 15 NonCon= 1 RMS=6.14D-09 Max=1.65D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.01D-09 Max=5.59D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 42.47 degrees. ILin= 1 X=0.000D+00 Y=-9.773043236865D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773043358431D+02 DE=-1.22D-05 ILin= 3 X=1.414D+00 Y=-9.773043337561D+02 DE=-1.01D-05 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-9.773043236816D+02 DE= 4.90D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-9.773042951868D+02 DE= 2.85D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-9.773042263914D+02 DE= 9.73D-05 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-9.773040720964D+02 DE= 2.52D-04 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-9.773037398646D+02 DE= 5.84D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-9.773030419264D+02 DE= 1.28D-03 Reject polynomial minimum 9.999D-01. ILin=10 X=1.600D+01 Y=-9.773015986533D+02 DE= 2.73D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-9.772986451420D+02 DE= 5.68D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-9.772926444940D+02 DE= 1.17D-02 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-9.772805174233D+02 DE= 2.38D-02 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-9.772561184810D+02 DE= 4.82D-02 No minimum found in polynomial. ILin=15 X=9.051D+01 Y=-9.772072661858D+02 DE= 9.71D-02 Reject polynomial minimum 9.999D-01. ILin=16 X=1.280D+02 Y=-9.771101327981D+02 DE= 1.94D-01 Reject polynomial minimum 9.999D-01. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 3 EE= -977.304335843092 Delta-E= -0.000012156561 Grad=1.171D-05 QCNR: CnvC1=1.17D-10 CnvC2=1.17D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.08D-08 Max=2.34D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-08 Max=7.24D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.23D-08 Max=4.28D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.22D-09 Max=2.21D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.19D-09 Max=2.04D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.21D-09 Max=1.14D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-09 Max=3.56D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.62D-10 Max=1.82D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.24D-10 Max=1.13D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.31D-10 Max=4.44D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-10 Max=2.66D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.65D-11 Max=2.58D-09 LinEq1: Iter= 12 NonCon= 1 RMS=3.92D-11 Max=1.21D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.11D-11 Max=4.45D-10 Linear equations converged to 1.171D-10 1.171D-09 after 13 iterations. Angle between quadratic step and gradient= 69.09 degrees. ILin= 1 X=0.000D+00 Y=-9.773043358431D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773043358431D+02 DE=-3.46D-11 Iteration 4 EE= -977.304335843127 Delta-E= -0.000000000035 Grad=1.623D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304335843 a.u. after 4 cycles Convg = 0.1623D-06 54 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 12:40:54 2008, MaxMem= 62914560 cpu: 1570.3 (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= 3240 NPrTT= 20363 LenC2= 2997 LenP2D= 12620. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 12:41:09 2008, MaxMem= 62914560 cpu: 14.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:41:09 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 Mon Jun 2 12:42:40 2008, MaxMem= 62914560 cpu: 89.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.48642621D+01 3.66408238D-01-6.16727218D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532339 -0.001064796 -0.001331761 2 6 0.000535693 0.000136237 0.003921399 3 6 -0.001877499 0.000435909 -0.000432083 4 6 0.000882009 -0.000260884 -0.000516185 5 6 0.000385399 -0.000134556 0.000915952 6 7 -0.000280743 0.000628149 -0.000691806 7 1 0.000273960 -0.000069610 0.000053662 8 1 -0.000087182 0.000164930 0.000179366 9 1 0.000374561 0.000140073 -0.002291245 10 1 -0.000058254 0.000001515 -0.000061329 11 1 0.000166423 0.000035816 0.000025948 12 47 0.000215872 -0.000050523 0.000271015 13 47 -0.000191350 0.000085038 0.000031203 14 47 0.000261646 -0.000097692 -0.000234090 15 47 0.000405809 0.000106526 -0.000264798 16 47 -0.000474005 -0.000056133 0.000424753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921399 RMS 0.000821537 Leave Link 716 at Mon Jun 2 12:42:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001662371 RMS 0.000419934 Search for a local minimum. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 56 57 Trust test= 1.47D+00 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00049 0.00064 0.00084 0.00175 Eigenvalues --- 0.00372 0.01101 0.01741 0.01962 0.02013 Eigenvalues --- 0.02140 0.02217 0.02956 0.03371 0.03751 Eigenvalues --- 0.04395 0.04815 0.06072 0.07602 0.08812 Eigenvalues --- 0.09044 0.14762 0.15912 0.16012 0.16707 Eigenvalues --- 0.17412 0.18221 0.22107 0.22514 0.26376 Eigenvalues --- 0.28328 0.35154 0.35222 0.35282 0.35428 Eigenvalues --- 0.38267 0.41211 0.43544 0.45785 0.50773 Eigenvalues --- 0.63667 0.666591000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40006639D-04. Quartic linear search produced a step of 1.16978. Iteration 1 RMS(Cart)= 0.10332718 RMS(Int)= 0.01447309 Iteration 2 RMS(Cart)= 0.02081350 RMS(Int)= 0.00161826 Iteration 3 RMS(Cart)= 0.00019090 RMS(Int)= 0.00161061 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00161061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65724 0.00110 -0.00283 0.00123 -0.00183 2.65542 R2 2.57157 0.00029 0.00118 0.00062 0.00181 2.57339 R3 2.05493 -0.00007 0.00008 -0.00014 -0.00006 2.05486 R4 2.66428 -0.00104 0.00303 -0.00160 0.00153 2.66581 R5 2.05702 -0.00121 0.00166 -0.00224 -0.00015 2.05687 R6 2.65830 0.00085 -0.00205 0.00082 -0.00124 2.65706 R7 2.05546 -0.00001 -0.00001 -0.00016 -0.00017 2.05529 R8 2.66390 -0.00028 0.00147 -0.00004 0.00132 2.66521 R9 2.05437 -0.00008 0.00006 -0.00027 -0.00021 2.05416 R10 2.56424 0.00086 -0.00213 0.00051 -0.00172 2.56252 R11 2.05636 0.00015 -0.00005 0.00019 0.00014 2.05650 R12 6.81668 0.00001 0.16399 0.16893 0.33205 7.14873 R13 6.03342 -0.00011 -0.06304 -0.01602 -0.07869 5.95473 R14 5.07563 0.00033 -0.00114 -0.00038 -0.00074 5.07489 R15 5.22198 0.00005 -0.00155 -0.00069 -0.00230 5.21968 R16 5.56743 -0.00018 -0.00560 0.02177 0.01606 5.58349 R17 5.24028 0.00031 -0.00325 -0.00994 -0.01301 5.22727 R18 5.05605 0.00063 -0.00627 0.00603 -0.00024 5.05581 A1 2.15067 -0.00021 0.00005 -0.00011 0.00016 2.15083 A2 2.10939 -0.00009 0.00150 -0.00028 0.00110 2.11050 A3 2.02309 0.00031 -0.00157 0.00042 -0.00127 2.02182 A4 2.06827 0.00036 -0.00085 0.00082 -0.00036 2.06791 A5 2.12721 -0.00109 0.00608 -0.00638 0.00082 2.12803 A6 2.08770 0.00073 -0.00523 0.00555 -0.00048 2.08723 A7 2.07472 -0.00012 0.00077 -0.00081 0.00016 2.07489 A8 2.08436 0.00034 -0.00242 0.00117 -0.00135 2.08301 A9 2.12409 -0.00022 0.00164 -0.00036 0.00119 2.12528 A10 2.06931 0.00015 -0.00056 0.00073 0.00015 2.06946 A11 2.11679 -0.00006 0.00071 -0.00038 0.00034 2.11713 A12 2.09708 -0.00009 -0.00015 -0.00035 -0.00049 2.09659 A13 2.14967 0.00006 -0.00025 0.00002 -0.00033 2.14934 A14 2.11028 -0.00012 -0.00029 0.00000 -0.00023 2.11005 A15 2.02323 0.00006 0.00053 -0.00001 0.00057 2.02379 A16 2.05369 -0.00023 0.00081 -0.00061 0.00022 2.05391 A17 3.01844 -0.00166 -0.05804 -0.08121 -0.14054 2.87789 A18 1.50757 -0.00012 -0.05139 -0.05467 -0.10711 1.40046 A19 2.51606 0.00001 -0.05215 -0.06231 -0.11593 2.40013 A20 2.81649 -0.00003 -0.00534 -0.01551 -0.01890 2.79760 A21 2.45362 0.00000 0.00474 0.01950 0.02288 2.47650 A22 2.43398 -0.00027 0.02326 0.02860 0.05198 2.48596 A23 2.84138 0.00033 -0.02461 -0.02851 -0.05300 2.78838 A24 3.36456 0.00011 -0.04923 -0.06043 -0.10878 3.25578 A25 6.04125 0.00023 0.08603 0.00382 0.08500 6.12625 D1 0.00496 -0.00014 0.00277 -0.00416 -0.00223 0.00273 D2 -3.13495 -0.00030 0.00516 -0.00242 0.00365 -3.13130 D3 3.13852 0.00020 -0.00222 -0.00067 -0.00364 3.13488 D4 -0.00139 0.00004 0.00017 0.00107 0.00224 0.00085 D5 -0.00843 0.00029 -0.00478 0.00561 0.00117 -0.00726 D6 3.14083 -0.00003 -0.00002 0.00228 0.00251 -3.13985 D7 0.00217 -0.00011 0.00068 0.00069 0.00217 0.00433 D8 3.13762 0.00001 -0.00079 0.00297 0.00286 3.14048 D9 -3.14107 0.00004 -0.00165 -0.00102 -0.00357 3.13855 D10 -0.00561 0.00016 -0.00313 0.00125 -0.00288 -0.00849 D11 -2.93007 0.00021 0.10251 -0.10842 -0.01140 -2.94147 D12 0.21322 0.00005 0.10493 -0.10666 -0.00546 0.20777 D13 -0.00537 0.00020 -0.00190 0.00102 -0.00119 -0.00655 D14 3.13849 0.00008 -0.00117 -0.00071 -0.00211 3.13638 D15 -3.14067 0.00007 -0.00038 -0.00131 -0.00189 3.14062 D16 0.00318 -0.00005 0.00035 -0.00305 -0.00281 0.00038 D17 0.00188 -0.00004 -0.00017 0.00051 0.00013 0.00201 D18 -3.13735 -0.00014 0.00275 -0.00430 -0.00152 -3.13887 D19 3.14123 0.00007 -0.00089 0.00222 0.00104 -3.14091 D20 0.00200 -0.00002 0.00203 -0.00259 -0.00061 0.00139 D21 0.00493 -0.00020 0.00344 -0.00373 -0.00010 0.00483 D22 -3.13892 -0.00011 0.00065 0.00085 0.00148 -3.13744 D23 2.98045 0.00048 -0.15338 0.10617 -0.04747 2.93298 D24 3.08769 -0.00019 -0.14505 0.14364 -0.00858 3.07912 D25 3.04715 -0.00026 0.00772 -0.01533 -0.01197 3.03519 D26 0.00480 0.00004 0.00268 0.01613 0.02318 0.02798 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.272708 0.001800 NO RMS Displacement 0.113162 0.001200 NO Predicted change in Energy=-1.069294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:42:44 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 -2.571485 -0.305355 0.336520 2 6 0 -2.955680 -0.193921 1.683562 3 6 0 -1.948296 -0.053259 2.661021 4 6 0 -0.603596 -0.024710 2.251192 5 6 0 -0.314832 -0.146260 0.876062 6 7 0 -1.272909 -0.287427 -0.073134 7 1 0 -2.229894 0.035188 3.707814 8 1 0 -3.314644 -0.421583 -0.448728 9 1 0 -4.000276 -0.220267 1.988269 10 1 0 0.203774 0.086930 2.970419 11 1 0 0.712498 -0.131527 0.517354 12 47 0 -4.967370 0.347730 5.601131 13 47 0 -6.706575 -0.044285 3.592780 14 47 0 -7.698859 -0.331684 1.031106 15 47 0 -9.588910 -0.400849 3.049647 16 47 0 -11.979369 -0.476836 4.248736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405185 0.000000 3 C 2.419756 1.410685 0.000000 4 C 2.759949 2.425517 1.406056 0.000000 5 C 2.325704 2.761956 2.421349 1.410369 0.000000 6 N 1.361777 2.434428 2.826054 2.433000 1.356028 7 H 3.405624 2.162603 1.087610 2.184074 3.423332 8 H 1.087386 2.174246 3.416593 3.846668 3.290857 9 H 2.185625 1.088449 2.165896 3.412448 3.850321 10 H 3.846216 3.423014 2.178712 1.087013 2.170176 11 H 3.293548 3.849605 3.417785 2.179382 1.088253 12 Ag 5.820904 4.437075 4.233184 5.513921 6.649542 13 Ag 5.269759 4.211498 4.848657 6.248727 6.945886 14 Ag 5.174273 4.789825 5.983570 7.205941 7.387981 15 Ag 7.524257 6.775600 7.658384 9.028559 9.528789 16 Ag 10.190345 9.385475 10.164777 11.558669 12.146837 6 7 8 9 10 6 N 0.000000 7 H 3.913498 0.000000 8 H 2.080325 4.319972 0.000000 9 H 3.419418 2.481198 2.539600 0.000000 10 H 3.403521 2.543456 4.932385 4.328166 0.000000 11 H 2.077215 4.343328 4.151544 4.937783 2.514767 12 Ag 6.800717 3.343068 6.318555 3.782944 5.807701 13 Ag 6.559174 4.478864 5.289738 3.151108 6.939558 14 Ag 6.520286 6.099912 4.628102 3.822053 8.147869 15 Ag 8.883721 7.401245 7.183695 5.691395 9.805145 16 Ag 11.547412 9.777885 9.856302 8.297076 12.262989 11 12 13 14 15 11 H 0.000000 12 Ag 7.637760 0.000000 13 Ag 8.031718 2.685514 0.000000 14 Ag 8.429408 5.367286 2.762136 0.000000 15 Ag 10.611506 5.331893 2.954655 2.766150 0.000000 16 Ag 13.233516 7.188673 5.331017 5.356957 2.675422 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3202083 0.0803213 0.0643109 Leave Link 202 at Mon Jun 2 12:42:46 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1037.1316594037 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:42:46 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3002 LenP2D= 12668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 12:42:57 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:42:58 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= 7583.18747025219 Leave Link 401 at Mon Jun 2 12:43:26 2008, MaxMem= 62914560 cpu: 26.9 (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= 187416 LGW= 187415. 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= -977.299330690090 Grad=6.835D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772993306901D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773017835301D+02 DE=-2.45D-03 ILin= 3 X=4.243D-01 Y=-9.773025649856D+02 DE=-3.23D-03 ILin= 4 X=6.000D-01 Y=-9.773034355573D+02 DE=-4.10D-03 ILin= 5 X=8.485D-01 Y=-9.773041975534D+02 DE=-4.87D-03 ILin= 6 X=1.200D+00 Y=-9.773043368013D+02 DE=-5.01D-03 ILin= 7 X=1.697D+00 Y=-9.773026571834D+02 DE=-3.33D-03 An expanding polynomial of degree 7 produced 1.0688 Iteration 2 EE= -977.304413415843 Delta-E= -0.005082725753 Grad=8.899D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.70D-04 Max=6.36D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.62D-05 Max=2.00D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.51D-05 Max=1.93D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.85D-05 Max=9.70D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-05 Max=6.77D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=4.93D-04 LinEq1: Iter= 6 NonCon= 1 RMS=7.92D-06 Max=1.80D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.39D-06 Max=1.29D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.42D-06 Max=8.42D-05 LinEq1: Iter= 9 NonCon= 1 RMS=8.86D-07 Max=1.97D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.70D-07 Max=1.14D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.21D-07 Max=6.28D-06 LinEq1: Iter= 12 NonCon= 1 RMS=8.66D-08 Max=1.65D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.61D-08 Max=1.99D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.56D-08 Max=5.61D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-08 Max=4.40D-07 LinEq1: Iter= 16 NonCon= 1 RMS=5.98D-09 Max=1.26D-07 LinEq1: Iter= 17 NonCon= 0 RMS=2.67D-09 Max=5.24D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 44.38 degrees. ILin= 1 X=0.000D+00 Y=-9.773044134158D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773044741195D+02 DE=-6.07D-05 ILin= 3 X=1.414D+00 Y=-9.773044636752D+02 DE=-5.03D-05 An expanding polynomial of degree 3 produced 0.9996 Iteration 3 EE= -977.304474119525 Delta-E= -0.000060703682 Grad=1.724D-05 QCNR: CnvC1=1.72D-10 CnvC2=1.72D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-07 Max=1.56D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-07 Max=3.87D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.13D-08 Max=1.92D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.45D-08 Max=1.46D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.05D-08 Max=5.39D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-08 Max=4.96D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.59D-09 Max=1.88D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-09 Max=1.68D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-09 Max=4.58D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-09 Max=3.97D-08 LinEq1: Iter= 10 NonCon= 1 RMS=8.59D-10 Max=1.63D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.43D-10 Max=1.25D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.28D-10 Max=6.45D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.14D-10 Max=1.95D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.34D-11 Max=9.42D-10 Linear equations converged to 1.724D-10 1.724D-09 after 14 iterations. Angle between quadratic step and gradient= 40.51 degrees. ILin= 1 X=0.000D+00 Y=-9.773044741195D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773044741202D+02 DE=-6.67D-10 Iteration 4 EE= -977.304474120192 Delta-E= -0.000000000667 Grad=2.806D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304474120 a.u. after 4 cycles Convg = 0.2806D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 13:04:20 2008, MaxMem= 62914560 cpu: 1249.3 (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= 3240 NPrTT= 20363 LenC2= 3002 LenP2D= 12668. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 13:04:35 2008, MaxMem= 62914560 cpu: 14.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 13:04:35 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 Mon Jun 2 13:06:07 2008, MaxMem= 62914560 cpu: 90.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.46517330D+01 3.68721268D-01-6.25752420D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056692 -0.001125940 -0.001916670 2 6 0.000922117 -0.000213169 0.004622770 3 6 -0.002281591 0.000401960 -0.000572066 4 6 0.001190935 -0.000221067 -0.000976831 5 6 0.000544016 0.000192696 0.001605360 6 7 -0.001129549 0.000466207 -0.001017279 7 1 0.000273449 0.000062691 0.000158120 8 1 -0.000181054 0.000272436 0.000136029 9 1 0.000446639 0.000336046 -0.002376553 10 1 -0.000054356 -0.000070155 0.000041962 11 1 0.000138389 -0.000033447 0.000023895 12 47 0.000123680 -0.000105050 0.000436796 13 47 -0.000287897 0.000090464 -0.000064401 14 47 0.000527216 -0.000158180 -0.000509232 15 47 0.000305846 0.000253898 -0.000172851 16 47 -0.000594533 -0.000149388 0.000580953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622770 RMS 0.001007890 Leave Link 716 at Mon Jun 2 13:06:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001477779 RMS 0.000511728 Search for a local minimum. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 57 58 Trust test= 1.29D+00 RLast= 4.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00017 0.00071 0.00114 0.00200 Eigenvalues --- 0.00392 0.01170 0.01740 0.01960 0.02021 Eigenvalues --- 0.02138 0.02213 0.02999 0.03491 0.03732 Eigenvalues --- 0.04434 0.04849 0.06175 0.07541 0.08729 Eigenvalues --- 0.09064 0.14609 0.15849 0.15965 0.16301 Eigenvalues --- 0.16856 0.18126 0.22116 0.22434 0.26332 Eigenvalues --- 0.28132 0.35155 0.35216 0.35280 0.35432 Eigenvalues --- 0.37776 0.40940 0.43529 0.45620 0.48441 Eigenvalues --- 0.63272 0.663081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63391851D-04. Quartic linear search produced a step of 0.74219. Iteration 1 RMS(Cart)= 0.16857020 RMS(Int)= 0.04893839 Iteration 2 RMS(Cart)= 0.09056424 RMS(Int)= 0.01338726 Iteration 3 RMS(Cart)= 0.02669538 RMS(Int)= 0.00594840 Iteration 4 RMS(Cart)= 0.00106362 RMS(Int)= 0.00593450 Iteration 5 RMS(Cart)= 0.00001625 RMS(Int)= 0.00593450 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00593450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 0.00143 -0.00136 -0.00001 -0.00071 2.65471 R2 2.57339 -0.00030 0.00135 -0.00016 0.00114 2.57453 R3 2.05486 0.00000 -0.00005 0.00015 0.00010 2.05496 R4 2.66581 -0.00128 0.00114 0.00063 0.00152 2.66733 R5 2.05687 -0.00096 -0.00011 -0.00002 -0.00134 2.05553 R6 2.65706 0.00106 -0.00092 -0.00029 -0.00118 2.65588 R7 2.05529 0.00009 -0.00013 0.00015 0.00002 2.05530 R8 2.66521 -0.00055 0.00098 -0.00004 0.00123 2.66644 R9 2.05416 -0.00002 -0.00016 0.00023 0.00007 2.05423 R10 2.56252 0.00137 -0.00128 0.00055 -0.00047 2.56205 R11 2.05650 0.00012 0.00011 0.00013 0.00023 2.05673 R12 7.14873 0.00010 0.24645 0.28243 0.52824 7.67697 R13 5.95473 -0.00004 -0.05840 0.17270 0.11476 6.06949 R14 5.07489 0.00038 -0.00055 -0.00524 -0.00537 5.06951 R15 5.21968 0.00012 -0.00171 0.00100 -0.00038 5.21930 R16 5.58349 -0.00029 0.01192 0.01147 0.02381 5.60730 R17 5.22727 0.00068 -0.00966 0.01292 0.00249 5.22975 R18 5.05581 0.00080 -0.00018 0.00624 0.00606 5.06187 A1 2.15083 -0.00016 0.00012 -0.00005 -0.00049 2.15034 A2 2.11050 -0.00016 0.00082 -0.00040 0.00071 2.11121 A3 2.02182 0.00032 -0.00094 0.00043 -0.00024 2.02159 A4 2.06791 0.00047 -0.00027 0.00032 0.00084 2.06875 A5 2.12803 -0.00130 0.00061 -0.00060 -0.00308 2.12495 A6 2.08723 0.00083 -0.00035 0.00029 0.00213 2.08935 A7 2.07489 -0.00025 0.00012 -0.00029 -0.00066 2.07422 A8 2.08301 0.00044 -0.00100 0.00030 -0.00047 2.08254 A9 2.12528 -0.00019 0.00088 -0.00003 0.00110 2.12638 A10 2.06946 0.00016 0.00011 -0.00004 0.00012 2.06958 A11 2.11713 -0.00014 0.00025 -0.00042 -0.00019 2.11694 A12 2.09659 -0.00001 -0.00036 0.00046 0.00008 2.09667 A13 2.14934 0.00014 -0.00024 0.00039 0.00039 2.14973 A14 2.11005 -0.00013 -0.00017 -0.00043 -0.00074 2.10931 A15 2.02379 -0.00001 0.00042 0.00004 0.00033 2.02412 A16 2.05391 -0.00036 0.00016 -0.00035 -0.00025 2.05367 A17 2.87789 -0.00148 -0.10431 -0.10149 -0.19566 2.68224 A18 1.40046 -0.00016 -0.07950 -0.05758 -0.13924 1.26122 A19 2.40013 0.00016 -0.08604 -0.05502 -0.14110 2.25903 A20 2.79760 0.00012 -0.01402 -0.00896 -0.02448 2.77312 A21 2.47650 -0.00017 0.01698 0.01232 0.02049 2.49699 A22 2.48596 -0.00050 0.03858 0.02691 0.06546 2.55141 A23 2.78838 0.00069 -0.03933 -0.02003 -0.05940 2.72899 A24 3.25578 0.00057 -0.08073 -0.04502 -0.12602 3.12976 A25 6.12625 0.00040 0.06309 0.38590 0.42752 6.55378 D1 0.00273 -0.00005 -0.00166 0.00087 -0.00396 -0.00123 D2 -3.13130 -0.00039 0.00271 0.00000 0.00610 -3.12520 D3 3.13488 0.00034 -0.00270 -0.00072 -0.00626 3.12862 D4 0.00085 0.00000 0.00166 -0.00159 0.00381 0.00465 D5 -0.00726 0.00024 0.00087 -0.00422 -0.00207 -0.00933 D6 -3.13985 -0.00012 0.00186 -0.00270 0.00011 -3.13973 D7 0.00433 -0.00019 0.00161 0.00163 0.00625 0.01058 D8 3.14048 -0.00010 0.00212 -0.00328 0.00145 -3.14125 D9 3.13855 0.00013 -0.00265 0.00247 -0.00363 3.13492 D10 -0.00849 0.00022 -0.00214 -0.00244 -0.00842 -0.01692 D11 -2.94147 0.00036 -0.00846 -0.07254 -0.10173 -3.04320 D12 0.20777 0.00002 -0.00405 -0.07342 -0.09154 0.11622 D13 -0.00655 0.00024 -0.00088 -0.00071 -0.00277 -0.00932 D14 3.13638 0.00014 -0.00156 -0.00152 -0.00393 3.13245 D15 3.14062 0.00014 -0.00140 0.00432 0.00216 -3.14040 D16 0.00038 0.00004 -0.00208 0.00351 0.00100 0.00137 D17 0.00201 -0.00004 0.00010 -0.00283 -0.00349 -0.00147 D18 -3.13887 -0.00008 -0.00113 0.00456 0.00355 -3.13532 D19 -3.14091 0.00005 0.00077 -0.00203 -0.00234 3.13994 D20 0.00139 0.00001 -0.00045 0.00536 0.00469 0.00608 D21 0.00483 -0.00019 -0.00007 0.00522 0.00588 0.01071 D22 -3.13744 -0.00016 0.00110 -0.00184 -0.00084 -3.13828 D23 2.93298 0.00085 -0.03523 -0.10785 -0.14358 2.78940 D24 3.07912 -0.00044 -0.00636 -0.12194 -0.15321 2.92591 D25 3.03519 -0.00050 -0.00888 -0.02683 -0.05020 2.98498 D26 0.02798 0.00007 0.01721 0.03804 0.06974 0.09773 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 1.048612 0.001800 NO RMS Displacement 0.244563 0.001200 NO Predicted change in Energy=-1.688462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 13:06:11 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525680 -0.486232 0.265760 2 6 0 -3.004712 -0.265407 1.567780 3 6 0 -2.076466 0.050426 2.583119 4 6 0 -0.714081 0.144312 2.250956 5 6 0 -0.327196 -0.092777 0.914886 6 7 0 -1.206824 -0.409239 -0.067070 7 1 0 -2.433261 0.223599 3.595852 8 1 0 -3.204385 -0.743737 -0.543914 9 1 0 -4.061841 -0.347799 1.810404 10 1 0 0.033722 0.393401 2.999570 11 1 0 0.718350 -0.035667 0.618010 12 47 0 -4.835346 -0.207172 5.796081 13 47 0 -6.593016 -0.101797 3.772169 14 47 0 -7.538017 -0.115241 1.176969 15 47 0 -9.488868 -0.224332 3.136854 16 47 0 -11.978804 -0.350453 4.116325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404810 0.000000 3 C 2.420733 1.411490 0.000000 4 C 2.760521 2.425198 1.405432 0.000000 5 C 2.325834 2.761369 2.421457 1.411019 0.000000 6 N 1.362382 2.434301 2.826848 2.433610 1.355777 7 H 3.406158 2.163044 1.087620 2.184172 3.423913 8 H 1.087439 2.174378 3.417782 3.847278 3.290907 9 H 2.182861 1.087740 2.167346 3.412295 3.848969 10 H 3.846818 3.422883 2.178063 1.087050 2.170838 11 H 3.294058 3.849160 3.417611 2.179625 1.088376 12 Ag 5.999740 4.607944 4.242747 5.447593 6.645492 13 Ag 5.383857 4.214502 4.672925 6.077543 6.886555 14 Ag 5.107980 4.552597 5.642096 6.912808 7.215617 15 Ag 7.536428 6.671429 7.438132 8.827094 9.428185 16 Ag 10.208175 9.329343 10.028345 11.428839 12.086173 6 7 8 9 10 6 N 0.000000 7 H 3.914284 0.000000 8 H 2.080750 4.320652 0.000000 9 H 3.417573 2.483263 2.536693 0.000000 10 H 3.404037 2.543696 4.933022 4.328641 0.000000 11 H 2.077302 4.343663 4.152022 4.936543 2.514885 12 Ag 6.898083 3.285816 6.568370 4.062476 5.647033 13 Ag 6.621581 4.176186 5.524806 3.211835 6.689976 14 Ag 6.458953 5.659005 4.704977 3.541062 7.804603 15 Ag 8.882092 7.084695 7.301544 5.588142 9.543592 16 Ag 11.555942 9.576942 9.942983 8.245943 12.087234 11 12 13 14 15 11 H 0.000000 12 Ag 7.595089 0.000000 13 Ag 7.962987 2.682672 0.000000 14 Ag 8.275649 5.352484 2.761933 0.000000 15 Ag 10.515106 5.359762 2.967255 2.767465 0.000000 16 Ag 13.174028 7.339694 5.402498 5.330640 2.678629 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3146683 0.0808555 0.0644473 Leave Link 202 at Mon Jun 2 13:06:20 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1038.7932447033 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 13:06:20 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= 3240 NPrTT= 20363 LenC2= 3009 LenP2D= 12708. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 13:06:30 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 13:06:31 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= 7582.86877409874 Leave Link 401 at Mon Jun 2 13:06:59 2008, MaxMem= 62914560 cpu: 27.0 (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= 187416 LGW= 187415. 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= -977.263537316627 Grad=1.717D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772635373166D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772827430835D+02 DE=-1.92D-02 ILin= 3 X=4.243D-01 Y=-9.772889171364D+02 DE=-2.54D-02 ILin= 4 X=6.000D-01 Y=-9.772958629760D+02 DE=-3.23D-02 ILin= 5 X=8.485D-01 Y=-9.773021085350D+02 DE=-3.86D-02 ILin= 6 X=1.200D+00 Y=-9.773037743840D+02 DE=-4.02D-02 ILin= 7 X=1.697D+00 Y=-9.772917845108D+02 DE=-2.82D-02 An expanding polynomial of degree 7 produced 1.0940 Iteration 2 EE= -977.304156881482 Delta-E= -0.040619564854 Grad=1.926D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773041568815D+02 DE= 0.00D+00 ILin= 2 X=1.094D+00 Y=-9.773039429223D+02 DE= 2.14D-04 ILin= 3 X=7.735D-01 Y=-9.773043104918D+02 DE=-1.54D-04 A contracting polynomial of degree 3 produced 0.4675 Iteration 3 EE= -977.304425692510 Delta-E= -0.000268811028 Grad=7.591D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-04 Max=3.33D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-04 Max=4.48D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.28D-05 Max=8.75D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.83D-05 Max=7.10D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-05 Max=6.17D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.90D-06 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=1.75D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.47D-06 Max=6.84D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.60D-06 Max=5.07D-05 LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-07 Max=1.88D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.83D-07 Max=9.36D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.62D-07 Max=3.18D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.03D-08 Max=1.87D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.75D-08 Max=4.74D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.35D-08 Max=4.40D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.91D-09 Max=9.62D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.51 degrees. ILin= 1 X=0.000D+00 Y=-9.773044256925D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773044884982D+02 DE=-6.28D-05 ILin= 3 X=1.414D+00 Y=-9.773044777183D+02 DE=-5.20D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 4 EE= -977.304488498213 Delta-E= -0.000062805703 Grad=1.263D-05 QCNR: CnvC1=1.26D-10 CnvC2=1.26D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.81D-07 Max=3.46D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-07 Max=3.52D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.55D-08 Max=2.04D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.53D-08 Max=8.91D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.48D-08 Max=5.93D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.35D-08 Max=4.55D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.76D-09 Max=1.59D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-09 Max=8.17D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-09 Max=6.81D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-09 Max=3.71D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.00D-10 Max=2.35D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.12D-10 Max=8.50D-09 LinEq1: Iter= 12 NonCon= 1 RMS=2.13D-10 Max=4.41D-09 LinEq1: Iter= 13 NonCon= 0 RMS=8.06D-11 Max=1.14D-09 Linear equations converged to 1.263D-10 1.263D-09 after 13 iterations. Angle between quadratic step and gradient= 49.83 degrees. ILin= 1 X=0.000D+00 Y=-9.773044884982D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773044884984D+02 DE=-1.78D-10 Iteration 5 EE= -977.304488498391 Delta-E= -0.000000000178 Grad=2.031D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304488498 a.u. after 5 cycles Convg = 0.2031D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 13:28:22 2008, MaxMem= 62914560 cpu: 1278.0 (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= 3240 NPrTT= 20363 LenC2= 3009 LenP2D= 12708. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 13:28:37 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 13:28:37 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 Mon Jun 2 13:30:09 2008, MaxMem= 62914560 cpu: 91.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.44331527D+01 5.74645141D-01-6.42394976D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000886475 -0.001261849 -0.001697184 2 6 0.001197273 -0.000323415 0.004794775 3 6 -0.003066846 0.001045155 -0.000917058 4 6 0.001608561 0.000072272 -0.001532191 5 6 0.000592956 -0.000189470 0.002180507 6 7 -0.001549821 0.000531529 -0.001262357 7 1 0.000427035 -0.000539955 0.000298275 8 1 -0.000199389 0.000373630 0.000027694 9 1 0.000138928 0.000243207 -0.002110941 10 1 -0.000098533 -0.000169020 0.000027739 11 1 0.000032959 0.000101860 -0.000028891 12 47 0.000254966 0.000255965 0.000711398 13 47 -0.000520565 -0.000315006 -0.000465979 14 47 0.000349876 0.000134906 -0.000288596 15 47 0.000244482 0.000073078 -0.000354798 16 47 -0.000298358 -0.000032888 0.000617608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004794775 RMS 0.001144962 Leave Link 716 at Mon Jun 2 13:30:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001602055 RMS 0.000568043 Search for a local minimum. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 Trust test= 8.52D-02 RLast= 8.05D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00002 0.00050 0.00076 0.00164 0.00203 Eigenvalues --- 0.00491 0.01175 0.01776 0.01935 0.02042 Eigenvalues --- 0.02145 0.02220 0.02973 0.03304 0.04049 Eigenvalues --- 0.04281 0.04875 0.06034 0.07349 0.08958 Eigenvalues --- 0.09416 0.12703 0.15819 0.15902 0.16153 Eigenvalues --- 0.16846 0.17555 0.22132 0.22421 0.26418 Eigenvalues --- 0.27982 0.35155 0.35207 0.35279 0.35402 Eigenvalues --- 0.36957 0.40468 0.43488 0.44805 0.46363 Eigenvalues --- 0.62102 0.656901000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84535522D-04. Quartic linear search produced a step of -0.44739. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.11531096 RMS(Int)= 0.01452640 Iteration 2 RMS(Cart)= 0.05070758 RMS(Int)= 0.00252038 Iteration 3 RMS(Cart)= 0.00098562 RMS(Int)= 0.00242847 Iteration 4 RMS(Cart)= 0.00000853 RMS(Int)= 0.00242847 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00242847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 0.00155 0.00032 0.00485 0.00402 2.65873 R2 2.57453 -0.00070 -0.00051 0.00112 0.00068 2.57521 R3 2.05496 0.00001 -0.00004 -0.00037 -0.00042 2.05454 R4 2.66733 -0.00160 -0.00068 -0.00488 -0.00508 2.66225 R5 2.05553 -0.00051 0.00060 -0.00646 -0.00369 2.05184 R6 2.65588 0.00143 0.00053 0.00354 0.00400 2.65988 R7 2.05530 0.00005 -0.00001 -0.00055 -0.00055 2.05475 R8 2.66644 -0.00094 -0.00055 -0.00168 -0.00278 2.66366 R9 2.05423 -0.00008 -0.00003 -0.00046 -0.00049 2.05374 R10 2.56205 0.00138 0.00021 0.00334 0.00306 2.56511 R11 2.05673 0.00005 -0.00010 0.00059 0.00048 2.05722 R12 7.67697 0.00014 -0.23633 0.18823 -0.04780 7.62917 R13 6.06949 -0.00004 -0.05134 0.10612 0.05384 6.12333 R14 5.06951 0.00066 0.00240 0.01577 0.01886 5.08838 R15 5.21930 0.00013 0.00017 0.00085 0.00066 5.21995 R16 5.60730 -0.00046 -0.01065 0.00387 -0.00673 5.60057 R17 5.22975 0.00052 -0.00111 -0.00632 -0.00712 5.22263 R18 5.06187 0.00050 -0.00271 0.01202 0.00931 5.07119 A1 2.15034 0.00004 0.00022 -0.00163 -0.00034 2.15000 A2 2.11121 -0.00021 -0.00032 -0.00198 -0.00284 2.10836 A3 2.02159 0.00017 0.00011 0.00368 0.00323 2.02482 A4 2.06875 0.00038 -0.00038 0.00257 0.00063 2.06938 A5 2.12495 -0.00119 0.00138 -0.01863 -0.01176 2.11319 A6 2.08935 0.00081 -0.00095 0.01609 0.01123 2.10058 A7 2.07422 -0.00038 0.00030 -0.00156 -0.00033 2.07389 A8 2.08254 0.00060 0.00021 0.00481 0.00453 2.08707 A9 2.12638 -0.00021 -0.00049 -0.00318 -0.00416 2.12222 A10 2.06958 0.00028 -0.00005 0.00132 0.00117 2.07075 A11 2.11694 -0.00023 0.00009 -0.00043 -0.00029 2.11665 A12 2.09667 -0.00006 -0.00003 -0.00089 -0.00088 2.09579 A13 2.14973 0.00008 -0.00017 0.00020 -0.00047 2.14926 A14 2.10931 -0.00005 0.00033 -0.00072 -0.00015 2.10916 A15 2.02412 -0.00003 -0.00015 0.00055 0.00064 2.02476 A16 2.05367 -0.00040 0.00011 -0.00082 -0.00060 2.05307 A17 2.68224 -0.00125 0.08753 -0.04984 0.02922 2.71146 A18 1.26122 0.00036 0.06229 -0.03192 0.03430 1.29552 A19 2.25903 0.00041 0.06312 -0.04234 0.02125 2.28028 A20 2.77312 0.00035 0.01095 -0.00536 0.00243 2.77555 A21 2.49699 -0.00029 -0.00917 0.01198 0.00547 2.50245 A22 2.55141 -0.00116 -0.02929 0.01654 -0.01407 2.53734 A23 2.72899 0.00113 0.02657 -0.01673 0.00850 2.73748 A24 3.12976 0.00052 0.05638 -0.03862 0.02511 3.15488 A25 0.27059 -0.00072 -0.19127 0.05805 -0.12666 0.14393 D1 -0.00123 -0.00017 0.00177 -0.00729 -0.00456 -0.00579 D2 -3.12520 -0.00033 -0.00273 -0.00957 -0.01322 -3.13841 D3 3.12862 0.00037 0.00280 0.00086 0.00447 3.13309 D4 0.00465 0.00020 -0.00170 -0.00143 -0.00419 0.00047 D5 -0.00933 0.00040 0.00093 0.00997 0.01053 0.00120 D6 -3.13973 -0.00010 -0.00005 0.00224 0.00194 -3.13780 D7 0.01058 -0.00014 -0.00280 -0.00092 -0.00463 0.00595 D8 -3.14125 0.00028 -0.00065 0.00571 0.00426 -3.13699 D9 3.13492 0.00000 0.00162 0.00096 0.00372 3.13864 D10 -0.01692 0.00042 0.00377 0.00759 0.01262 -0.00430 D11 -3.04320 -0.00016 0.04551 -0.21347 -0.16175 3.07824 D12 0.11622 -0.00032 0.04096 -0.21565 -0.17045 -0.05423 D13 -0.00932 0.00019 0.00124 0.00579 0.00740 -0.00192 D14 3.13245 0.00026 0.00176 0.00204 0.00404 3.13650 D15 -3.14040 -0.00024 -0.00096 -0.00106 -0.00174 3.14104 D16 0.00137 -0.00018 -0.00045 -0.00481 -0.00509 -0.00372 D17 -0.00147 0.00005 0.00156 -0.00313 -0.00135 -0.00282 D18 -3.13532 -0.00014 -0.00159 -0.00761 -0.00925 3.13861 D19 3.13994 -0.00001 0.00105 0.00058 0.00197 -3.14128 D20 0.00608 -0.00020 -0.00210 -0.00391 -0.00593 0.00015 D21 0.01071 -0.00035 -0.00263 -0.00464 -0.00751 0.00320 D22 -3.13828 -0.00017 0.00037 -0.00036 0.00004 -3.13824 D23 2.78940 -0.00048 0.06424 0.18257 0.24774 3.03714 D24 2.92591 0.00037 0.06854 0.25271 0.32797 -3.02930 D25 2.98498 0.00028 0.02246 -0.03611 -0.00980 2.97518 D26 0.09773 -0.00031 -0.03120 0.01018 -0.02502 0.07271 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.724405 0.001800 NO RMS Displacement 0.163451 0.001200 NO Predicted change in Energy=-1.559854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 13:30:13 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 -2.529876 -0.383464 0.261408 2 6 0 -2.990235 -0.169682 1.573598 3 6 0 -2.041877 0.029813 2.596115 4 6 0 -0.673852 0.014870 2.265237 5 6 0 -0.305881 -0.201823 0.921929 6 7 0 -1.208666 -0.400764 -0.072017 7 1 0 -2.379311 0.192225 3.616919 8 1 0 -3.229651 -0.549190 -0.554001 9 1 0 -4.051837 -0.165740 1.801451 10 1 0 0.091251 0.169106 3.021507 11 1 0 0.741554 -0.217707 0.625708 12 47 0 -4.865188 0.176166 5.741044 13 47 0 -6.649115 -0.002989 3.732092 14 47 0 -7.632777 -0.031730 1.151051 15 47 0 -9.526839 -0.381534 3.133016 16 47 0 -11.984125 -0.645674 4.178696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406938 0.000000 3 C 2.420702 1.408802 0.000000 4 C 2.760222 2.424470 1.407550 0.000000 5 C 2.327108 2.762510 2.422857 1.409551 0.000000 6 N 1.362742 2.436274 2.828173 2.433420 1.357397 7 H 3.407865 2.163184 1.087327 2.183367 3.423062 8 H 1.087218 2.174402 3.416034 3.846866 3.293549 9 H 2.176121 1.085786 2.170178 3.414455 3.847992 10 H 3.846269 3.421516 2.179586 1.086791 2.168762 11 H 3.295822 3.850591 3.419248 2.178421 1.088632 12 Ag 5.982748 4.582866 4.228839 5.447435 6.644849 13 Ag 5.399865 4.251387 4.745331 6.152704 6.940690 14 Ag 5.191800 4.663772 5.774960 7.047710 7.332451 15 Ag 7.563308 6.723382 7.515459 8.904244 9.484053 16 Ag 10.237028 9.375669 10.090052 11.489993 12.131979 6 7 8 9 10 6 N 0.000000 7 H 3.915391 0.000000 8 H 2.082959 4.320805 0.000000 9 H 3.413024 2.494275 2.524119 0.000000 10 H 3.403590 2.541402 4.932403 4.331955 0.000000 11 H 2.079348 4.342256 4.155968 4.935754 2.512443 12 Ag 6.891638 3.269824 6.544365 4.037181 5.653514 13 Ag 6.650410 4.275816 5.510142 3.240327 6.779903 14 Ag 6.549907 5.807716 4.749998 3.641993 7.949814 15 Ag 8.914292 7.186830 7.299094 5.638731 9.634485 16 Ag 11.586158 9.657646 9.952314 8.294747 12.158029 11 12 13 14 15 11 H 0.000000 12 Ag 7.599826 0.000000 13 Ag 8.019833 2.692653 0.000000 14 Ag 8.392854 5.363842 2.762279 0.000000 15 Ag 10.571345 5.370645 2.963694 2.763696 0.000000 16 Ag 13.219296 7.334549 5.392108 5.336459 2.683556 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3143145 0.0800108 0.0641330 Leave Link 202 at Mon Jun 2 13:30:15 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1035.9973361334 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 13:30:16 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= 3240 NPrTT= 20363 LenC2= 3004 LenP2D= 12661. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 13:30:26 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 13:30:26 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= 7585.14586949478 Leave Link 401 at Mon Jun 2 13:30:54 2008, MaxMem= 62914560 cpu: 27.0 (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= 187416 LGW= 187415. 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= -977.287013732630 Grad=1.084D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772870137326D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772951895889D+02 DE=-8.18D-03 ILin= 3 X=4.243D-01 Y=-9.772978292680D+02 DE=-1.08D-02 ILin= 4 X=6.000D-01 Y=-9.773008146611D+02 DE=-1.38D-02 ILin= 5 X=8.485D-01 Y=-9.773035401578D+02 DE=-1.65D-02 ILin= 6 X=1.200D+00 Y=-9.773043994350D+02 DE=-1.74D-02 ILin= 7 X=1.697D+00 Y=-9.772996222274D+02 DE=-1.26D-02 An expanding polynomial of degree 7 produced 1.1103 Iteration 2 EE= -977.304513737736 Delta-E= -0.017500005106 Grad=9.651D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.45D-04 Max=3.48D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-04 Max=4.65D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.92D-05 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.41D-05 Max=7.15D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.46D-05 Max=5.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=3.93D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.21D-06 Max=1.53D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.24D-06 Max=9.81D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.60D-06 Max=5.92D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.95D-07 Max=1.82D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.45D-07 Max=8.10D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-07 Max=4.43D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.95D-08 Max=1.82D-06 LinEq1: Iter= 13 NonCon= 1 RMS=4.44D-08 Max=9.64D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-08 Max=4.71D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.17D-08 Max=2.80D-07 LinEq1: Iter= 16 NonCon= 1 RMS=5.61D-09 Max=1.52D-07 LinEq1: Iter= 17 NonCon= 0 RMS=1.69D-09 Max=3.02D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 36.21 degrees. ILin= 1 X=0.000D+00 Y=-9.773045137377D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773046146041D+02 DE=-1.01D-04 ILin= 3 X=1.414D+00 Y=-9.773045973539D+02 DE=-8.36D-05 An expanding polynomial of degree 3 produced 1.0005 Iteration 3 EE= -977.304614604141 Delta-E= -0.000100866405 Grad=1.747D-05 QCNR: CnvC1=1.75D-10 CnvC2=1.75D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.52D-07 Max=1.09D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-07 Max=3.89D-06 LinEq1: Iter= 2 NonCon= 1 RMS=8.48D-08 Max=3.29D-06 LinEq1: Iter= 3 NonCon= 1 RMS=5.69D-08 Max=1.88D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.96D-08 Max=1.21D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.69D-08 Max=5.28D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.39D-09 Max=1.43D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.44D-09 Max=1.48D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-09 Max=7.37D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-09 Max=2.49D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.55D-10 Max=2.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-10 Max=8.42D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-10 Max=2.59D-09 LinEq1: Iter= 13 NonCon= 1 RMS=9.83D-11 Max=2.87D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.40D-11 Max=1.07D-09 Linear equations converged to 1.747D-10 1.747D-09 after 14 iterations. Angle between quadratic step and gradient= 50.27 degrees. ILin= 1 X=0.000D+00 Y=-9.773046146041D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773046146045D+02 DE=-3.70D-10 Iteration 4 EE= -977.304614604511 Delta-E= -0.000000000370 Grad=2.792D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304614605 a.u. after 4 cycles Convg = 0.2792D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 13:51:54 2008, MaxMem= 62914560 cpu: 1254.6 (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= 3240 NPrTT= 20363 LenC2= 3004 LenP2D= 12661. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 13:52:08 2008, MaxMem= 62914560 cpu: 14.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 13:52:09 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 Mon Jun 2 13:53:40 2008, MaxMem= 62914560 cpu: 90.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.45018541D+01 5.33496889D-01-6.41715544D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001871657 -0.000027371 -0.000489055 2 6 0.001293444 -0.000585582 0.001033345 3 6 -0.000565342 0.000470116 0.000116479 4 6 0.000232256 0.000180639 -0.000849637 5 6 -0.000043172 0.000167971 0.000854537 6 7 -0.001758939 -0.000108942 -0.000583790 7 1 -0.000101009 -0.000122776 0.000322923 8 1 0.000037054 0.000162824 -0.000234270 9 1 -0.000876159 0.000027177 -0.000514791 10 1 -0.000071069 -0.000136498 0.000254886 11 1 -0.000198218 -0.000117077 -0.000091945 12 47 -0.000286424 -0.000018029 0.000036468 13 47 0.000146383 0.000085514 0.000151557 14 47 0.000576992 -0.000048527 -0.000462559 15 47 -0.000498961 0.000227963 0.000067976 16 47 0.000241507 -0.000157402 0.000387873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871657 RMS 0.000559311 Leave Link 716 at Mon Jun 2 13:53:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001721405 RMS 0.000409294 Search for a local minimum. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 Trust test= 8.08D-01 RLast= 5.01D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00006 0.00046 0.00084 0.00127 0.00235 Eigenvalues --- 0.00433 0.01163 0.01748 0.01953 0.02016 Eigenvalues --- 0.02129 0.02216 0.02988 0.03519 0.03909 Eigenvalues --- 0.04359 0.05216 0.06254 0.07524 0.08873 Eigenvalues --- 0.09248 0.11956 0.14845 0.15899 0.16049 Eigenvalues --- 0.16778 0.17383 0.21956 0.22200 0.26275 Eigenvalues --- 0.27421 0.35163 0.35220 0.35283 0.35415 Eigenvalues --- 0.36943 0.39722 0.42930 0.43646 0.45733 Eigenvalues --- 0.62577 0.657551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76735220D-04. Quartic linear search produced a step of -0.05875. Iteration 1 RMS(Cart)= 0.06685941 RMS(Int)= 0.01614763 Iteration 2 RMS(Cart)= 0.03965679 RMS(Int)= 0.00106904 Iteration 3 RMS(Cart)= 0.00124295 RMS(Int)= 0.00057282 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00057282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00072 -0.00024 0.00264 0.00280 2.66152 R2 2.57521 -0.00172 -0.00004 -0.00324 -0.00331 2.57190 R3 2.05454 0.00012 0.00002 0.00029 0.00031 2.05486 R4 2.66225 -0.00048 0.00030 -0.00332 -0.00318 2.65907 R5 2.05184 0.00050 0.00022 0.00262 0.00211 2.05394 R6 2.65988 0.00004 -0.00024 0.00250 0.00229 2.66217 R7 2.05475 0.00032 0.00003 0.00077 0.00080 2.05555 R8 2.66366 -0.00016 0.00016 -0.00235 -0.00201 2.66166 R9 2.05374 0.00011 0.00003 0.00014 0.00017 2.05391 R10 2.56511 0.00050 -0.00018 0.00219 0.00217 2.56728 R11 2.05722 -0.00016 -0.00003 -0.00027 -0.00030 2.05692 R12 7.62917 0.00015 0.00281 -0.08031 -0.07730 7.55187 R13 6.12333 -0.00012 -0.00316 -0.15593 -0.15901 5.96432 R14 5.08838 -0.00031 -0.00111 -0.00399 -0.00550 5.08288 R15 5.21995 0.00011 -0.00004 -0.00182 -0.00188 5.21807 R16 5.60057 -0.00043 0.00040 -0.02575 -0.02540 5.57517 R17 5.22263 0.00075 0.00042 0.01231 0.01280 5.23543 R18 5.07119 -0.00006 -0.00055 -0.00191 -0.00246 5.06873 A1 2.15000 0.00020 0.00002 0.00148 0.00114 2.15114 A2 2.10836 0.00007 0.00017 -0.00125 -0.00091 2.10746 A3 2.02482 -0.00027 -0.00019 -0.00022 -0.00023 2.02459 A4 2.06938 0.00044 -0.00004 0.00091 0.00139 2.07077 A5 2.11319 -0.00031 0.00069 -0.00213 -0.00331 2.10988 A6 2.10058 -0.00013 -0.00066 0.00132 0.00195 2.10253 A7 2.07389 -0.00063 0.00002 -0.00214 -0.00245 2.07144 A8 2.08707 0.00030 -0.00027 0.00254 0.00242 2.08950 A9 2.12222 0.00032 0.00024 -0.00039 0.00000 2.12222 A10 2.07075 0.00005 -0.00007 0.00118 0.00114 2.07189 A11 2.11665 -0.00025 0.00002 -0.00174 -0.00174 2.11490 A12 2.09579 0.00020 0.00005 0.00057 0.00061 2.09640 A13 2.14926 0.00037 0.00003 0.00085 0.00102 2.15028 A14 2.10916 -0.00003 0.00001 0.00025 0.00018 2.10934 A15 2.02476 -0.00034 -0.00004 -0.00110 -0.00122 2.02354 A16 2.05307 -0.00043 0.00003 -0.00222 -0.00223 2.05084 A17 2.71146 -0.00087 -0.00172 0.01858 0.01957 2.73103 A18 1.29552 -0.00003 -0.00201 0.01027 0.00829 1.30382 A19 2.28028 0.00033 -0.00125 0.00766 0.00611 2.28639 A20 2.77555 0.00030 -0.00014 0.01434 0.01452 2.79007 A21 2.50245 -0.00048 -0.00032 -0.02032 -0.02071 2.48174 A22 2.53734 -0.00102 0.00083 -0.01245 -0.01160 2.52574 A23 2.73748 0.00114 -0.00050 0.01292 0.01245 2.74993 A24 3.15488 -0.00043 -0.00148 0.02610 0.02189 3.17677 A25 0.14393 -0.00003 0.00744 -0.27643 -0.26922 -0.12529 D1 -0.00579 0.00012 0.00027 0.00486 0.00508 -0.00071 D2 -3.13841 -0.00008 0.00078 -0.00756 -0.00672 3.13805 D3 3.13309 0.00022 -0.00026 0.01067 0.01036 -3.13973 D4 0.00047 0.00002 0.00025 -0.00175 -0.00144 -0.00097 D5 0.00120 -0.00001 -0.00062 0.00430 0.00371 0.00491 D6 -3.13780 -0.00011 -0.00011 -0.00125 -0.00134 -3.13914 D7 0.00595 -0.00013 0.00027 -0.00811 -0.00779 -0.00184 D8 -3.13699 0.00002 -0.00025 0.00236 0.00216 -3.13483 D9 3.13864 0.00006 -0.00022 0.00420 0.00393 -3.14062 D10 -0.00430 0.00021 -0.00074 0.01467 0.01388 0.00958 D11 3.07824 0.00035 0.00950 0.28322 0.29238 -2.91257 D12 -0.05423 0.00015 0.01001 0.27058 0.28036 0.22614 D13 -0.00192 0.00005 -0.00043 0.00253 0.00208 0.00016 D14 3.13650 0.00018 -0.00024 0.00687 0.00662 -3.14007 D15 3.14104 -0.00010 0.00010 -0.00816 -0.00806 3.13298 D16 -0.00372 0.00003 0.00030 -0.00382 -0.00353 -0.00725 D17 -0.00282 0.00006 0.00008 0.00707 0.00714 0.00432 D18 3.13861 0.00010 0.00054 -0.00149 -0.00095 3.13766 D19 -3.14128 -0.00007 -0.00012 0.00279 0.00265 -3.13863 D20 0.00015 -0.00003 0.00035 -0.00578 -0.00543 -0.00528 D21 0.00320 -0.00008 0.00044 -0.01040 -0.00994 -0.00675 D22 -3.13824 -0.00011 0.00000 -0.00222 -0.00223 -3.14046 D23 3.03714 0.00061 -0.01455 -0.18669 -0.20125 2.83589 D24 -3.02930 -0.00022 -0.01927 -0.14183 -0.16168 3.09220 D25 2.97518 -0.00042 0.00058 -0.07242 -0.07216 2.90302 D26 0.07271 -0.00002 0.00147 -0.04526 -0.04348 0.02923 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.355813 0.001800 NO RMS Displacement 0.093040 0.001200 NO Predicted change in Energy=-1.129308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 13:53:44 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 -2.565999 -0.358055 0.284509 2 6 0 -3.000419 -0.237225 1.618796 3 6 0 -2.036520 -0.061722 2.628787 4 6 0 -0.676340 -0.016253 2.264852 5 6 0 -0.335086 -0.148036 0.904699 6 7 0 -1.255694 -0.312859 -0.080676 7 1 0 -2.352216 0.027184 3.665913 8 1 0 -3.281542 -0.493046 -0.523068 9 1 0 -4.057921 -0.275589 1.866928 10 1 0 0.101849 0.116288 3.011956 11 1 0 0.704583 -0.114358 0.584180 12 47 0 -4.892107 0.364455 5.722404 13 47 0 -6.618135 0.054512 3.682923 14 47 0 -7.574481 -0.104176 1.097405 15 47 0 -9.477387 -0.370851 3.093234 16 47 0 -11.919010 -0.638386 4.170911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408418 0.000000 3 C 2.421529 1.407120 0.000000 4 C 2.758513 2.422304 1.408760 0.000000 5 C 2.325020 2.760777 2.423800 1.408488 0.000000 6 N 1.360992 2.436798 2.830891 2.434158 1.358547 7 H 3.409987 2.163509 1.087750 2.184815 3.424007 8 H 1.087385 2.175328 3.416184 3.845375 3.292287 9 H 2.176392 1.086901 2.170768 3.414775 3.847292 10 H 3.844656 3.419054 2.179707 1.086881 2.168251 11 H 3.293311 3.848709 3.420063 2.177437 1.088475 12 Ag 5.958481 4.558520 4.231603 5.465554 6.651268 13 Ag 5.304643 4.175357 4.702756 6.109080 6.872864 14 Ag 5.080369 4.605605 5.745951 6.996786 7.242093 15 Ag 7.460321 6.644016 7.461754 8.847055 9.403244 16 Ag 10.132203 9.285230 10.018698 11.420058 12.045575 6 7 8 9 10 6 N 0.000000 7 H 3.918535 0.000000 8 H 2.081403 4.322251 0.000000 9 H 3.412773 2.497489 2.522326 0.000000 10 H 3.404623 2.541266 4.931026 4.332244 0.000000 11 H 2.079453 4.342941 4.154347 4.934864 2.512087 12 Ag 6.881713 3.285415 6.506546 3.996275 5.687504 13 Ag 6.561662 4.266041 5.396576 3.156185 6.753680 14 Ag 6.431057 5.821215 4.605049 3.603851 7.914553 15 Ag 8.813245 7.159222 7.175030 5.557294 9.591958 16 Ag 11.484261 9.603206 9.831603 8.199798 12.100155 11 12 13 14 15 11 H 0.000000 12 Ag 7.612722 0.000000 13 Ag 7.953171 2.689744 0.000000 14 Ag 8.294963 5.367063 2.761283 0.000000 15 Ag 10.489693 5.336479 2.950252 2.770469 0.000000 16 Ag 13.133710 7.265686 5.368195 5.348528 2.682254 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.3110478 0.0814835 0.0649278 Leave Link 202 at Mon Jun 2 13:53:46 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1039.6979357913 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 13:53:47 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= 3240 NPrTT= 20363 LenC2= 3008 LenP2D= 12715. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 13:53:57 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 13:53:58 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= 7581.84295715772 Leave Link 401 at Mon Jun 2 13:54:25 2008, MaxMem= 62914560 cpu: 27.2 (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= 187416 LGW= 187415. 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= -977.296150726805 Grad=7.496D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772961507268D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773001048310D+02 DE=-3.95D-03 ILin= 3 X=4.243D-01 Y=-9.773013795918D+02 DE=-5.23D-03 ILin= 4 X=6.000D-01 Y=-9.773028190916D+02 DE=-6.67D-03 ILin= 5 X=8.485D-01 Y=-9.773041280100D+02 DE=-7.98D-03 ILin= 6 X=1.200D+00 Y=-9.773045249260D+02 DE=-8.37D-03 ILin= 7 X=1.697D+00 Y=-9.773021776478D+02 DE=-6.03D-03 An expanding polynomial of degree 7 produced 1.1061 Iteration 2 EE= -977.304585683614 Delta-E= -0.008434956809 Grad=7.732D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.09D-04 Max=2.33D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.51D-05 Max=2.57D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.76D-05 Max=1.45D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-05 Max=8.97D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.15D-05 Max=6.55D-04 LinEq1: Iter= 5 NonCon= 1 RMS=8.78D-06 Max=2.26D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.06D-06 Max=1.46D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.75D-06 Max=1.59D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-06 Max=5.52D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.82D-07 Max=1.76D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.48D-07 Max=8.79D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-07 Max=3.38D-06 LinEq1: Iter= 12 NonCon= 1 RMS=7.38D-08 Max=1.51D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.11D-08 Max=5.78D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.23D-08 Max=2.00D-07 LinEq1: Iter= 15 NonCon= 1 RMS=8.67D-09 Max=1.98D-07 LinEq1: Iter= 16 NonCon= 0 RMS=4.13D-09 Max=9.71D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 36.72 degrees. ILin= 1 X=0.000D+00 Y=-9.773045856836D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773046463925D+02 DE=-6.07D-05 ILin= 3 X=1.414D+00 Y=-9.773046359753D+02 DE=-5.03D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.304646392505 Delta-E= -0.000060708891 Grad=1.266D-05 QCNR: CnvC1=1.27D-10 CnvC2=1.27D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-07 Max=3.41D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.94D-08 Max=2.52D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.90D-08 Max=1.44D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-08 Max=5.39D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.37D-08 Max=3.40D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.65D-09 Max=3.03D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-09 Max=1.51D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.08D-09 Max=3.80D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-09 Max=3.54D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.31D-10 Max=1.78D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.82D-10 Max=9.03D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.79D-10 Max=3.26D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-10 Max=2.62D-09 LinEq1: Iter= 13 NonCon= 0 RMS=5.35D-11 Max=7.90D-10 Linear equations converged to 1.266D-10 1.266D-09 after 13 iterations. Angle between quadratic step and gradient= 54.74 degrees. ILin= 1 X=0.000D+00 Y=-9.773046463925D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773046463926D+02 DE=-1.10D-10 Iteration 4 EE= -977.304646392614 Delta-E= -0.000000000110 Grad=1.938D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304646393 a.u. after 4 cycles Convg = 0.1938D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 14:14:32 2008, MaxMem= 62914560 cpu: 1201.8 (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= 3240 NPrTT= 20363 LenC2= 3008 LenP2D= 12715. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 14:14:47 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 14:14:47 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 Mon Jun 2 14:16:19 2008, MaxMem= 62914560 cpu: 91.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.44589067D+01 3.70329458D-01-6.34472626D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427086 0.000367943 0.000054334 2 6 -0.000187591 -0.000076796 -0.000372935 3 6 0.000769624 -0.000821404 0.000433276 4 6 -0.000246503 -0.000294884 0.000159411 5 6 0.000083500 0.001015413 -0.000061185 6 7 -0.000511493 -0.000664206 0.000166780 7 1 -0.000117619 0.000650117 -0.000145974 8 1 -0.000035365 0.000043624 -0.000041758 9 1 -0.000133406 0.000054742 -0.000517600 10 1 0.000010044 -0.000011797 0.000097862 11 1 -0.000072246 -0.000191515 -0.000053434 12 47 -0.000109942 -0.000128078 0.000220117 13 47 0.000078457 0.000128562 0.000227772 14 47 0.000276673 -0.000108497 -0.000324010 15 47 -0.000386612 0.000140344 -0.000198883 16 47 0.000155393 -0.000103569 0.000356228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015413 RMS 0.000336107 Leave Link 716 at Mon Jun 2 14:16:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000965455 RMS 0.000268501 Search for a local minimum. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 60 61 Trust test= 2.81D-01 RLast= 5.88D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00007 0.00041 0.00089 0.00128 0.00225 Eigenvalues --- 0.00421 0.01106 0.01730 0.01961 0.02079 Eigenvalues --- 0.02153 0.02215 0.02992 0.03319 0.04305 Eigenvalues --- 0.04408 0.05057 0.05579 0.07378 0.08299 Eigenvalues --- 0.08987 0.10471 0.14234 0.15895 0.16014 Eigenvalues --- 0.16802 0.17412 0.21283 0.22481 0.25659 Eigenvalues --- 0.26880 0.35165 0.35225 0.35284 0.35320 Eigenvalues --- 0.37278 0.39562 0.42459 0.43624 0.45746 Eigenvalues --- 0.62766 0.645431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54082433D-04. Quartic linear search produced a step of -0.38950. Iteration 1 RMS(Cart)= 0.11003203 RMS(Int)= 0.02917167 Iteration 2 RMS(Cart)= 0.08074234 RMS(Int)= 0.00373285 Iteration 3 RMS(Cart)= 0.00357403 RMS(Int)= 0.00094751 Iteration 4 RMS(Cart)= 0.00001037 RMS(Int)= 0.00094749 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00094749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66152 -0.00019 -0.00109 0.00545 0.00410 2.66562 R2 2.57190 -0.00048 0.00129 -0.00366 -0.00235 2.56955 R3 2.05486 0.00005 -0.00012 0.00038 0.00026 2.05512 R4 2.65907 0.00048 0.00124 -0.00476 -0.00341 2.65566 R5 2.05394 -0.00004 -0.00082 -0.00188 -0.00220 2.05175 R6 2.66217 -0.00032 -0.00089 0.00434 0.00343 2.66560 R7 2.05555 -0.00005 -0.00031 0.00039 0.00008 2.05563 R8 2.66166 0.00012 0.00078 -0.00355 -0.00290 2.65876 R9 2.05391 0.00008 -0.00007 0.00006 0.00000 2.05390 R10 2.56728 0.00017 -0.00085 0.00514 0.00418 2.57146 R11 2.05692 -0.00006 0.00012 -0.00003 0.00009 2.05701 R12 7.55187 0.00016 0.03011 0.33220 0.36169 7.91356 R13 5.96432 0.00006 0.06193 0.03879 0.10104 6.06537 R14 5.08288 -0.00007 0.00214 0.00477 0.00748 5.09036 R15 5.21807 0.00021 0.00073 -0.00022 0.00022 5.21829 R16 5.57517 -0.00018 0.00989 -0.02004 -0.01056 5.56461 R17 5.23543 0.00040 -0.00499 0.02353 0.01928 5.25470 R18 5.06873 0.00001 0.00096 0.00708 0.00804 5.07677 A1 2.15114 -0.00009 -0.00044 -0.00043 -0.00062 2.15052 A2 2.10746 0.00004 0.00035 -0.00216 -0.00194 2.10552 A3 2.02459 0.00004 0.00009 0.00257 0.00253 2.02712 A4 2.07077 0.00008 -0.00054 0.00335 0.00244 2.07321 A5 2.10988 -0.00006 0.00129 -0.01535 -0.01280 2.09709 A6 2.10253 -0.00002 -0.00076 0.01197 0.01031 2.11284 A7 2.07144 -0.00002 0.00096 -0.00377 -0.00258 2.06886 A8 2.08950 -0.00009 -0.00094 0.00628 0.00523 2.09473 A9 2.12222 0.00011 0.00000 -0.00255 -0.00266 2.11956 A10 2.07189 -0.00014 -0.00044 0.00194 0.00147 2.07336 A11 2.11490 0.00000 0.00068 -0.00276 -0.00207 2.11283 A12 2.09640 0.00014 -0.00024 0.00082 0.00059 2.09699 A13 2.15028 0.00003 -0.00040 0.00094 0.00043 2.15072 A14 2.10934 0.00008 -0.00007 -0.00019 -0.00020 2.10914 A15 2.02354 -0.00011 0.00048 -0.00076 -0.00022 2.02331 A16 2.05084 0.00013 0.00087 -0.00206 -0.00116 2.04968 A17 2.73103 -0.00049 -0.00762 -0.10249 -0.11197 2.61906 A18 1.30382 -0.00005 -0.00323 -0.05932 -0.05955 1.24426 A19 2.28639 0.00025 -0.00238 -0.08319 -0.09006 2.19633 A20 2.79007 0.00033 -0.00566 0.00338 -0.00197 2.78810 A21 2.48174 -0.00035 0.00807 -0.01084 -0.00326 2.47848 A22 2.52574 -0.00090 0.00452 0.01677 0.02142 2.54716 A23 2.74993 0.00097 -0.00485 -0.01591 -0.02063 2.72930 A24 3.17677 -0.00036 -0.00853 -0.05574 -0.06243 3.11433 A25 6.15790 0.00043 0.10486 0.03149 0.13853 6.29643 D1 -0.00071 0.00011 -0.00198 0.00287 0.00121 0.00050 D2 3.13805 0.00002 0.00262 -0.00970 -0.00737 3.13069 D3 -3.13973 0.00002 -0.00404 0.00988 0.00611 -3.13363 D4 -0.00097 -0.00007 0.00056 -0.00269 -0.00247 -0.00344 D5 0.00491 -0.00023 -0.00144 0.00206 0.00050 0.00541 D6 -3.13914 -0.00014 0.00052 -0.00465 -0.00420 3.13984 D7 -0.00184 -0.00001 0.00303 -0.00512 -0.00239 -0.00423 D8 -3.13483 -0.00033 -0.00084 -0.00080 -0.00191 -3.13674 D9 -3.14062 0.00009 -0.00153 0.00744 0.00630 -3.13432 D10 0.00958 -0.00024 -0.00541 0.01176 0.00678 0.01636 D11 -2.91257 0.00020 -0.11388 -0.13102 -0.24282 3.12779 D12 0.22614 0.00010 -0.10920 -0.14383 -0.25161 -0.02547 D13 0.00016 0.00003 -0.00081 0.00261 0.00193 0.00209 D14 -3.14007 -0.00007 -0.00258 0.00483 0.00233 -3.13773 D15 3.13298 0.00036 0.00314 -0.00175 0.00148 3.13446 D16 -0.00725 0.00026 0.00137 0.00047 0.00189 -0.00536 D17 0.00432 -0.00016 -0.00278 0.00249 -0.00022 0.00410 D18 3.13766 0.00011 0.00037 0.00048 0.00083 3.13849 D19 -3.13863 -0.00006 -0.00103 0.00030 -0.00062 -3.13925 D20 -0.00528 0.00021 0.00212 -0.00171 0.00043 -0.00485 D21 -0.00675 0.00025 0.00387 -0.00480 -0.00100 -0.00775 D22 -3.14046 -0.00001 0.00087 -0.00288 -0.00200 3.14072 D23 2.83589 0.00066 0.07839 0.09960 0.17902 3.01492 D24 3.09220 -0.00023 0.06297 0.23348 0.29781 -2.89318 D25 2.90302 -0.00043 0.02811 -0.15918 -0.12934 2.77368 D26 0.02923 0.00009 0.01694 -0.01542 -0.00021 0.02903 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.705865 0.001800 NO RMS Displacement 0.167065 0.001200 NO Predicted change in Energy=-1.056194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 14:16:24 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 -2.545729 -0.361907 0.227137 2 6 0 -3.035779 -0.161246 1.534555 3 6 0 -2.115956 -0.007170 2.585793 4 6 0 -0.738070 -0.064959 2.289465 5 6 0 -0.339742 -0.271528 0.955979 6 7 0 -1.220253 -0.415029 -0.071529 7 1 0 -2.471842 0.144119 3.602528 8 1 0 -3.230541 -0.477295 -0.609773 9 1 0 -4.105462 -0.117141 1.715279 10 1 0 0.008725 0.045461 3.071392 11 1 0 0.714570 -0.318879 0.689403 12 47 0 -4.847833 0.463470 5.795522 13 47 0 -6.572825 0.199679 3.743485 14 47 0 -7.544496 0.206232 1.158694 15 47 0 -9.388363 -0.420010 3.143662 16 47 0 -11.802828 -1.011913 4.162159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410587 0.000000 3 C 2.423592 1.405316 0.000000 4 C 2.758442 2.420460 1.410574 0.000000 5 C 2.325028 2.759624 2.425101 1.406955 0.000000 6 N 1.359746 2.437221 2.833724 2.435024 1.360759 7 H 3.413910 2.165129 1.087793 2.184906 3.423863 8 H 1.087521 2.176227 3.416864 3.845519 3.294031 9 H 2.169619 1.085739 2.174402 3.416393 3.844609 10 H 3.844603 3.416665 2.180102 1.086879 2.167230 11 H 3.293188 3.847629 3.421306 2.175968 1.088521 12 Ag 6.081763 4.672221 4.241110 5.427875 6.654644 13 Ag 5.375648 4.185730 4.609417 6.019018 6.844235 14 Ag 5.116469 4.539255 5.617045 6.905043 7.223422 15 Ag 7.438490 6.558316 7.305447 8.699613 9.310507 16 Ag 10.079722 9.191795 9.865594 11.261997 11.926026 6 7 8 9 10 6 N 0.000000 7 H 3.921456 0.000000 8 H 2.082028 4.324958 0.000000 9 H 3.406736 2.509717 2.510192 0.000000 10 H 3.405935 2.538711 4.931237 4.334976 0.000000 11 H 2.081298 4.342106 4.156544 4.932122 2.510943 12 Ag 6.953660 3.249083 6.672967 4.187674 5.584064 13 Ag 6.601684 4.103781 5.529920 3.209654 6.617575 14 Ag 6.472671 5.630985 4.712207 3.498758 7.793292 15 Ag 8.778126 6.954642 7.211819 5.480971 9.408886 16 Ag 11.413645 9.418965 9.825542 8.126333 11.908845 11 12 13 14 15 11 H 0.000000 12 Ag 7.591103 0.000000 13 Ag 7.918488 2.693705 0.000000 14 Ag 8.289038 5.370134 2.761400 0.000000 15 Ag 10.397253 5.331914 2.944665 2.780669 0.000000 16 Ag 13.008674 7.294970 5.384809 5.351455 2.686509 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2971537 0.0822131 0.0657778 Leave Link 202 at Mon Jun 2 14:16:26 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1040.1898064990 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 14:16:26 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= 3240 NPrTT= 20363 LenC2= 3013 LenP2D= 12739. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1029 NPtTot= 182752 NUsed= 187416 NTot= 187432 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 14:16:36 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 14:16:37 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= 7581.88048909006 Leave Link 401 at Mon Jun 2 14:17:05 2008, MaxMem= 62914560 cpu: 27.2 (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= 187416 LGW= 187415. 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= -977.287640529283 Grad=1.098D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772876405293D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772956387576D+02 DE=-8.00D-03 ILin= 3 X=4.243D-01 Y=-9.772982121246D+02 DE=-1.06D-02 ILin= 4 X=6.000D-01 Y=-9.773011111361D+02 DE=-1.35D-02 ILin= 5 X=8.485D-01 Y=-9.773037294394D+02 DE=-1.61D-02 ILin= 6 X=1.200D+00 Y=-9.773044673302D+02 DE=-1.68D-02 ILin= 7 X=1.697D+00 Y=-9.772995787670D+02 DE=-1.19D-02 An expanding polynomial of degree 7 produced 1.0989 Iteration 2 EE= -977.304611065969 Delta-E= -0.016970536687 Grad=1.239D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773046110660D+02 DE= 0.00D+00 ILin= 2 X=1.099D+00 Y=-9.773045416581D+02 DE= 6.94D-05 ILin= 3 X=7.770D-01 Y=-9.773046855509D+02 DE=-7.45D-05 A contracting polynomial of degree 3 produced 0.4855 Iteration 3 EE= -977.304727523547 Delta-E= -0.000116457578 Grad=4.977D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.02D-05 Max=2.83D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.26D-05 Max=2.84D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-05 Max=9.20D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-05 Max=5.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.00D-05 Max=3.54D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.90D-06 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=5.66D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-06 Max=6.70D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-06 Max=2.69D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.87D-07 Max=1.20D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-07 Max=6.68D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=1.61D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.74D-08 Max=7.02D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.31D-08 Max=5.44D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.40D-09 Max=1.68D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.88D-09 Max=1.08D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 43.01 degrees. ILin= 1 X=0.000D+00 Y=-9.773047275235D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773047548046D+02 DE=-2.73D-05 ILin= 3 X=1.414D+00 Y=-9.773047501200D+02 DE=-2.26D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 4 EE= -977.304754804633 Delta-E= -0.000027281085 Grad=1.099D-05 QCNR: CnvC1=1.10D-10 CnvC2=1.10D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.55D-08 Max=2.15D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.16D-08 Max=1.71D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-08 Max=1.35D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-08 Max=3.94D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-08 Max=2.24D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.85D-09 Max=2.81D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-09 Max=9.01D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-09 Max=3.07D-08 LinEq1: Iter= 8 NonCon= 1 RMS=9.41D-10 Max=2.76D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.04D-10 Max=1.96D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.52D-10 Max=1.31D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-10 Max=3.76D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.11D-10 Max=3.40D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.65D-11 Max=1.03D-09 Linear equations converged to 1.099D-10 1.099D-09 after 13 iterations. Angle between quadratic step and gradient= 62.26 degrees. ILin= 1 X=0.000D+00 Y=-9.773047548046D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773047548047D+02 DE=-5.14D-11 Iteration 5 EE= -977.304754804684 Delta-E= -0.000000000051 Grad=1.884D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304754805 a.u. after 5 cycles Convg = 0.1884D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 14:38:21 2008, MaxMem= 62914560 cpu: 1271.6 (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= 3240 NPrTT= 20363 LenC2= 3013 LenP2D= 12739. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 14:38:36 2008, MaxMem= 62914560 cpu: 14.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 14:38:37 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 Mon Jun 2 14:40:09 2008, MaxMem= 62914560 cpu: 91.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.42779304D+01 4.80173812D-01-6.43450299D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441203 0.000972211 0.001624799 2 6 -0.000541151 0.000288374 -0.003423859 3 6 0.002282351 -0.000836825 0.000857471 4 6 -0.001344309 -0.000128703 0.000944873 5 6 -0.000324940 0.000550380 -0.001531473 6 7 0.000625870 -0.000620117 0.000852473 7 1 -0.000395790 0.000392464 -0.000220053 8 1 0.000158511 -0.000208477 -0.000078215 9 1 -0.000801199 -0.000356597 0.000852441 10 1 0.000037560 0.000036201 0.000054922 11 1 -0.000190246 -0.000145506 -0.000152844 12 47 -0.000255931 -0.000134742 -0.000074275 13 47 0.000384883 0.000248194 0.000478395 14 47 -0.000146301 -0.000132397 0.000139566 15 47 -0.000270001 0.000099729 -0.000658742 16 47 0.000339489 -0.000024189 0.000334521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423859 RMS 0.000827187 Leave Link 716 at Mon Jun 2 14:40:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001369979 RMS 0.000441547 Search for a local minimum. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 60 61 62 Trust test= 1.03D+00 RLast= 6.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00031 0.00097 0.00137 0.00254 Eigenvalues --- 0.00467 0.01136 0.01767 0.01960 0.02068 Eigenvalues --- 0.02155 0.02250 0.02962 0.03072 0.04022 Eigenvalues --- 0.04490 0.04987 0.05151 0.07278 0.08250 Eigenvalues --- 0.08987 0.11346 0.14849 0.15909 0.15998 Eigenvalues --- 0.16888 0.17708 0.20982 0.23004 0.26096 Eigenvalues --- 0.26872 0.35165 0.35223 0.35284 0.35369 Eigenvalues --- 0.37693 0.40901 0.43534 0.45184 0.46859 Eigenvalues --- 0.62764 0.652401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32896128D-04. Quartic linear search produced a step of 0.18936. Iteration 1 RMS(Cart)= 0.09893571 RMS(Int)= 0.01098741 Iteration 2 RMS(Cart)= 0.01778278 RMS(Int)= 0.00073932 Iteration 3 RMS(Cart)= 0.00011159 RMS(Int)= 0.00073461 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00073461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66562 -0.00101 0.00078 0.00089 0.00167 2.66729 R2 2.56955 -0.00006 -0.00045 -0.00203 -0.00248 2.56707 R3 2.05512 -0.00002 0.00005 0.00027 0.00032 2.05544 R4 2.65566 0.00111 -0.00065 0.00031 -0.00033 2.65533 R5 2.05175 0.00053 -0.00042 -0.00013 -0.00055 2.05120 R6 2.66560 -0.00113 0.00065 0.00048 0.00113 2.66673 R7 2.05563 -0.00002 0.00002 0.00018 0.00020 2.05583 R8 2.65876 0.00079 -0.00055 -0.00073 -0.00128 2.65748 R9 2.05390 0.00007 0.00000 0.00024 0.00024 2.05414 R10 2.57146 -0.00110 0.00079 0.00152 0.00231 2.57377 R11 2.05701 -0.00014 0.00002 -0.00027 -0.00025 2.05676 R12 7.91356 0.00014 0.06849 0.22146 0.28902 8.20258 R13 6.06537 0.00009 0.01913 0.14607 0.16594 6.23130 R14 5.09036 -0.00046 0.00142 -0.00247 -0.00045 5.08991 R15 5.21829 0.00019 0.00004 0.00351 0.00324 5.22153 R16 5.56461 -0.00008 -0.00200 -0.00112 -0.00323 5.56138 R17 5.25470 -0.00019 0.00365 0.01836 0.02245 5.27715 R18 5.07677 -0.00017 0.00152 0.00538 0.00690 5.08367 A1 2.15052 0.00014 -0.00012 -0.00033 -0.00045 2.15007 A2 2.10552 0.00013 -0.00037 -0.00042 -0.00079 2.10473 A3 2.02712 -0.00027 0.00048 0.00078 0.00126 2.02838 A4 2.07321 -0.00025 0.00046 0.00092 0.00138 2.07459 A5 2.09709 0.00089 -0.00242 -0.00247 -0.00490 2.09218 A6 2.11284 -0.00064 0.00195 0.00153 0.00348 2.11632 A7 2.06886 0.00010 -0.00049 -0.00114 -0.00163 2.06723 A8 2.09473 -0.00049 0.00099 0.00121 0.00218 2.09691 A9 2.11956 0.00039 -0.00050 0.00001 -0.00051 2.11905 A10 2.07336 -0.00017 0.00028 0.00045 0.00073 2.07409 A11 2.11283 0.00007 -0.00039 -0.00137 -0.00177 2.11107 A12 2.09699 0.00011 0.00011 0.00093 0.00104 2.09803 A13 2.15072 0.00000 0.00008 0.00002 0.00010 2.15081 A14 2.10914 0.00021 -0.00004 0.00077 0.00072 2.10986 A15 2.02331 -0.00021 -0.00004 -0.00075 -0.00080 2.02251 A16 2.04968 0.00018 -0.00022 0.00012 -0.00010 2.04958 A17 2.61906 -0.00005 -0.02120 -0.07222 -0.09341 2.52564 A18 1.24426 0.00009 -0.01128 -0.02779 -0.03782 1.20644 A19 2.19633 0.00019 -0.01705 -0.04891 -0.07059 2.12574 A20 2.78810 0.00045 -0.00037 0.00397 0.00393 2.79204 A21 2.47848 -0.00037 -0.00062 -0.00572 -0.00925 2.46923 A22 2.54716 -0.00109 0.00406 0.00469 0.00802 2.55518 A23 2.72930 0.00107 -0.00391 -0.00073 -0.00536 2.72394 A24 3.11433 -0.00137 -0.01182 -0.04524 -0.05707 3.05726 A25 0.01324 0.00018 0.02623 -0.03843 -0.01224 0.00100 D1 0.00050 0.00007 0.00023 0.00236 0.00258 0.00307 D2 3.13069 0.00024 -0.00139 0.00076 -0.00062 3.13007 D3 -3.13363 -0.00024 0.00116 -0.00129 -0.00015 -3.13377 D4 -0.00344 -0.00007 -0.00047 -0.00289 -0.00334 -0.00678 D5 0.00541 -0.00025 0.00009 -0.00579 -0.00568 -0.00028 D6 3.13984 0.00004 -0.00080 -0.00229 -0.00308 3.13676 D7 -0.00423 0.00009 -0.00045 0.00179 0.00134 -0.00289 D8 -3.13674 -0.00014 -0.00036 -0.00774 -0.00811 3.13834 D9 -3.13432 -0.00010 0.00119 0.00343 0.00464 -3.12968 D10 0.01636 -0.00032 0.00128 -0.00610 -0.00481 0.01155 D11 3.12779 0.00013 -0.04598 0.07519 0.02918 -3.12622 D12 -0.02547 0.00031 -0.04764 0.07355 0.02589 0.00042 D13 0.00209 -0.00005 0.00037 -0.00229 -0.00192 0.00017 D14 -3.13773 -0.00010 0.00044 -0.00216 -0.00172 -3.13946 D15 3.13446 0.00017 0.00028 0.00738 0.00767 -3.14106 D16 -0.00536 0.00012 0.00036 0.00751 0.00786 0.00251 D17 0.00410 -0.00014 -0.00004 -0.00129 -0.00134 0.00276 D18 3.13849 0.00011 0.00016 0.00605 0.00621 -3.13848 D19 -3.13925 -0.00009 -0.00012 -0.00142 -0.00154 -3.14078 D20 -0.00485 0.00016 0.00008 0.00593 0.00601 0.00116 D21 -0.00775 0.00029 -0.00019 0.00524 0.00505 -0.00270 D22 3.14072 0.00005 -0.00038 -0.00178 -0.00215 3.13856 D23 3.01492 0.00038 0.03390 -0.06672 -0.03222 2.98270 D24 -2.89318 -0.00005 0.05639 0.00073 0.05649 -2.83669 D25 2.77368 -0.00027 -0.02449 -0.12164 -0.14517 2.62851 D26 0.02903 0.00009 -0.00004 0.00505 0.00405 0.03308 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.420589 0.001800 NO RMS Displacement 0.105829 0.001200 NO Predicted change in Energy=-7.445382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 14:40:13 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514314 -0.368246 0.176221 2 6 0 -3.055569 -0.160451 1.463121 3 6 0 -2.179646 -0.019614 2.552774 4 6 0 -0.791061 -0.095828 2.313133 5 6 0 -0.340387 -0.308719 0.998149 6 7 0 -1.179754 -0.443324 -0.065964 7 1 0 -2.574217 0.144343 3.553250 8 1 0 -3.166206 -0.473677 -0.688066 9 1 0 -4.131367 -0.098612 1.593647 10 1 0 -0.076938 0.005536 3.126356 11 1 0 0.722961 -0.375908 0.775964 12 47 0 -4.816792 0.539170 5.832087 13 47 0 -6.555705 0.344746 3.784372 14 47 0 -7.541765 0.382560 1.203470 15 47 0 -9.338721 -0.405615 3.190442 16 47 0 -11.696943 -1.234479 4.184797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411470 0.000000 3 C 2.425190 1.405140 0.000000 4 C 2.758659 2.419647 1.411171 0.000000 5 C 2.324879 2.758695 2.425554 1.406276 0.000000 6 N 1.358433 2.436556 2.834978 2.435556 1.361980 7 H 3.416235 2.166388 1.087898 2.185228 3.424005 8 H 1.087691 2.176685 3.417970 3.845942 3.294811 9 H 2.167177 1.085449 2.176092 3.416915 3.843213 10 H 3.844971 3.415573 2.179681 1.087004 2.167355 11 H 3.292370 3.846544 3.421860 2.175683 1.088389 12 Ag 6.173624 4.762272 4.245077 5.384494 6.642596 13 Ag 5.464426 4.230175 4.560645 5.965716 6.842531 14 Ag 5.185963 4.526392 5.543887 6.858003 7.237393 15 Ag 7.460526 6.520869 7.197775 8.598146 9.262048 16 Ag 10.056825 9.123289 9.732335 11.123754 11.831446 6 7 8 9 10 6 N 0.000000 7 H 3.922830 0.000000 8 H 2.081808 4.326796 0.000000 9 H 3.403697 2.514714 2.505678 0.000000 10 H 3.407137 2.537303 4.931838 4.335716 0.000000 11 H 2.081757 4.342277 4.156749 4.930517 2.511908 12 Ag 6.998596 3.221510 6.801669 4.340617 5.483791 13 Ag 6.659354 3.993222 5.671087 3.297463 6.520925 14 Ag 6.539781 5.500431 4.843198 3.466205 7.717724 15 Ag 8.784893 6.796513 7.290226 5.455323 9.271125 16 Ag 11.371287 9.247926 9.853786 8.077265 11.733816 11 12 13 14 15 11 H 0.000000 12 Ag 7.555833 0.000000 13 Ag 7.908782 2.693465 0.000000 14 Ag 8.310459 5.373463 2.763114 0.000000 15 Ag 10.347368 5.321536 2.942953 2.792549 0.000000 16 Ag 12.907801 7.293550 5.393202 5.363641 2.690162 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2860525 0.0826129 0.0664847 Leave Link 202 at Mon Jun 2 14:40:15 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1039.6697605691 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 14:40:25 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3014 LenP2D= 12746. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182752 NUsed= 187411 NTot= 187427 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 14:40:35 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 14:40:36 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= 7582.60125710345 Leave Link 401 at Mon Jun 2 14:41:04 2008, MaxMem= 62914560 cpu: 27.2 (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= 187411 LGW= 187410. 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= -977.300149135102 Grad=6.375D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773001491351D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773023837549D+02 DE=-2.23D-03 ILin= 3 X=4.243D-01 Y=-9.773030972115D+02 DE=-2.95D-03 ILin= 4 X=6.000D-01 Y=-9.773038939976D+02 DE=-3.74D-03 ILin= 5 X=8.485D-01 Y=-9.773045963757D+02 DE=-4.45D-03 ILin= 6 X=1.200D+00 Y=-9.773047406657D+02 DE=-4.59D-03 ILin= 7 X=1.697D+00 Y=-9.773032464870D+02 DE=-3.10D-03 An expanding polynomial of degree 7 produced 1.0752 Iteration 2 EE= -977.304803330461 Delta-E= -0.004654195359 Grad=8.158D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.50D-04 Max=6.01D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.99D-05 Max=2.50D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.31D-05 Max=2.09D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.86D-05 Max=1.13D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.63D-05 Max=5.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=4.21D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.03D-06 Max=1.74D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.35D-06 Max=1.13D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.13D-06 Max=5.27D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.25D-07 Max=2.23D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.30D-07 Max=1.40D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.37D-07 Max=4.21D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.61D-08 Max=1.35D-06 LinEq1: Iter= 13 NonCon= 1 RMS=4.52D-08 Max=1.09D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.28D-08 Max=6.73D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.10D-08 Max=3.36D-07 LinEq1: Iter= 16 NonCon= 0 RMS=5.44D-09 Max=1.20D-07 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 44.79 degrees. ILin= 1 X=0.000D+00 Y=-9.773048033305D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773048558827D+02 DE=-5.26D-05 ILin= 3 X=1.414D+00 Y=-9.773048468517D+02 DE=-4.35D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -977.304855882726 Delta-E= -0.000052552265 Grad=1.391D-05 QCNR: CnvC1=1.39D-10 CnvC2=1.39D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.51D-07 Max=1.04D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-07 Max=5.41D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.12D-08 Max=2.03D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.94D-08 Max=1.57D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-08 Max=8.54D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.45D-08 Max=3.79D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.34D-09 Max=1.83D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.32D-09 Max=5.16D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.41D-09 Max=5.10D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.73D-10 Max=1.98D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.04D-10 Max=7.04D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-10 Max=2.59D-09 LinEq1: Iter= 12 NonCon= 1 RMS=7.86D-11 Max=2.05D-09 LinEq1: Iter= 13 NonCon= 1 RMS=6.21D-11 Max=2.52D-09 LinEq1: Iter= 14 NonCon= 0 RMS=3.17D-11 Max=6.38D-10 Linear equations converged to 1.391D-10 1.391D-09 after 14 iterations. Angle between quadratic step and gradient= 45.80 degrees. ILin= 1 X=0.000D+00 Y=-9.773048558827D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773048558830D+02 DE=-3.20D-10 Iteration 4 EE= -977.304855883046 Delta-E= -0.000000000320 Grad=2.427D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304855883 a.u. after 4 cycles Convg = 0.2427D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 15:01:41 2008, MaxMem= 62914560 cpu: 1232.1 (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= 3240 NPrTT= 20363 LenC2= 3014 LenP2D= 12746. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 15:01:56 2008, MaxMem= 62914560 cpu: 14.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 15:01:56 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 Mon Jun 2 15:03:29 2008, MaxMem= 62914560 cpu: 91.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.41452939D+01 4.79747399D-01-6.50158806D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263171 0.000670893 0.002495402 2 6 -0.000509605 0.000397686 -0.004234582 3 6 0.002425441 -0.000166082 0.000561904 4 6 -0.001676689 -0.000050532 0.001353264 5 6 -0.000630737 -0.000402704 -0.002234317 6 7 0.001803922 -0.000104372 0.001095054 7 1 -0.000409439 0.000014588 -0.000196144 8 1 0.000271144 -0.000208011 -0.000052878 9 1 -0.000956457 -0.000340193 0.001353394 10 1 0.000050750 0.000049974 -0.000087690 11 1 -0.000127491 0.000098532 -0.000176629 12 47 -0.000275958 -0.000041765 -0.000098278 13 47 0.000415972 0.000047713 0.000329509 14 47 -0.000606533 -0.000193661 0.000716302 15 47 -0.000281801 0.000043374 -0.000975775 16 47 0.000770651 0.000184559 0.000151464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234582 RMS 0.001042991 Leave Link 716 at Mon Jun 2 15:03:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001858274 RMS 0.000549075 Search for a local minimum. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 62 63 Trust test= 1.36D+00 RLast= 3.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00042 0.00100 0.00138 0.00238 Eigenvalues --- 0.00538 0.01131 0.01734 0.01946 0.02056 Eigenvalues --- 0.02155 0.02246 0.02914 0.03160 0.03627 Eigenvalues --- 0.04490 0.04888 0.05252 0.07342 0.08523 Eigenvalues --- 0.09127 0.11334 0.13695 0.15902 0.16006 Eigenvalues --- 0.16338 0.17212 0.20788 0.22495 0.25941 Eigenvalues --- 0.26908 0.35166 0.35227 0.35286 0.35362 Eigenvalues --- 0.37316 0.40169 0.43244 0.43876 0.45875 Eigenvalues --- 0.61791 0.663971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58564720D-04. Quartic linear search produced a step of 0.34484. Iteration 1 RMS(Cart)= 0.10817485 RMS(Int)= 0.00371120 Iteration 2 RMS(Cart)= 0.00618172 RMS(Int)= 0.00067373 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00067372 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 -0.00135 0.00058 -0.00363 -0.00304 2.66426 R2 2.56707 0.00072 -0.00086 0.00057 -0.00029 2.56678 R3 2.05544 -0.00010 0.00011 0.00023 0.00034 2.05578 R4 2.65533 0.00099 -0.00011 0.00454 0.00443 2.65976 R5 2.05120 0.00066 -0.00019 0.00247 0.00226 2.05346 R6 2.66673 -0.00126 0.00039 -0.00296 -0.00257 2.66416 R7 2.05583 -0.00003 0.00007 0.00042 0.00049 2.05631 R8 2.65748 0.00104 -0.00044 0.00219 0.00175 2.65923 R9 2.05414 -0.00003 0.00008 0.00017 0.00026 2.05440 R10 2.57377 -0.00186 0.00080 -0.00254 -0.00174 2.57203 R11 2.05676 -0.00009 -0.00009 -0.00027 -0.00036 2.05640 R12 8.20258 0.00017 0.09967 0.02767 0.12647 8.32905 R13 6.23130 0.00005 0.05722 0.02556 0.08348 6.31478 R14 5.08991 -0.00051 -0.00016 -0.00255 -0.00215 5.08776 R15 5.22153 0.00010 0.00112 0.00401 0.00472 5.22625 R16 5.56138 -0.00007 -0.00112 -0.01497 -0.01612 5.54526 R17 5.27715 -0.00084 0.00774 0.00304 0.01122 5.28838 R18 5.08367 -0.00068 0.00238 -0.00751 -0.00513 5.07854 A1 2.15007 0.00032 -0.00016 0.00004 -0.00013 2.14994 A2 2.10473 0.00012 -0.00027 0.00176 0.00149 2.10622 A3 2.02838 -0.00044 0.00043 -0.00178 -0.00135 2.02703 A4 2.07459 -0.00051 0.00048 -0.00153 -0.00103 2.07355 A5 2.09218 0.00127 -0.00169 0.01064 0.00887 2.10106 A6 2.11632 -0.00075 0.00120 -0.00904 -0.00779 2.10853 A7 2.06723 0.00026 -0.00056 0.00144 0.00085 2.06808 A8 2.09691 -0.00059 0.00075 -0.00349 -0.00276 2.09415 A9 2.11905 0.00034 -0.00018 0.00204 0.00184 2.12089 A10 2.07409 -0.00012 0.00025 -0.00096 -0.00070 2.07339 A11 2.11107 0.00015 -0.00061 0.00061 -0.00001 2.11106 A12 2.09803 -0.00003 0.00036 0.00034 0.00070 2.09872 A13 2.15081 -0.00005 0.00003 -0.00070 -0.00068 2.15014 A14 2.10986 0.00021 0.00025 0.00081 0.00104 2.11090 A15 2.02251 -0.00016 -0.00028 -0.00010 -0.00039 2.02212 A16 2.04958 0.00009 -0.00003 0.00170 0.00166 2.05124 A17 2.52564 0.00031 -0.03221 0.00032 -0.03179 2.49386 A18 1.20644 0.00052 -0.01304 0.01375 0.00168 1.20812 A19 2.12574 0.00013 -0.02434 -0.00441 -0.03277 2.09297 A20 2.79204 0.00047 0.00136 0.01477 0.01655 2.80858 A21 2.46923 -0.00026 -0.00319 -0.01745 -0.02291 2.44633 A22 2.55518 -0.00115 0.00277 -0.01892 -0.01737 2.53782 A23 2.72394 0.00105 -0.00185 0.01667 0.01360 2.73754 A24 3.05726 -0.00155 -0.01968 -0.01094 -0.03072 3.02654 A25 0.00100 0.00000 -0.00422 -0.01572 -0.01960 -0.01859 D1 0.00307 -0.00002 0.00089 0.00280 0.00374 0.00681 D2 3.13007 0.00029 -0.00021 0.00853 0.00830 3.13837 D3 -3.13377 -0.00024 -0.00005 -0.00270 -0.00272 -3.13649 D4 -0.00678 0.00007 -0.00115 0.00303 0.00184 -0.00494 D5 -0.00028 -0.00004 -0.00196 -0.00631 -0.00828 -0.00856 D6 3.13676 0.00018 -0.00106 -0.00102 -0.00209 3.13467 D7 -0.00289 0.00004 0.00046 0.00309 0.00350 0.00061 D8 3.13834 0.00007 -0.00280 -0.00561 -0.00844 3.12990 D9 -3.12968 -0.00029 0.00160 -0.00289 -0.00123 -3.13091 D10 0.01155 -0.00026 -0.00166 -0.01159 -0.01316 -0.00161 D11 -3.12622 -0.00011 0.01006 -0.02298 -0.01262 -3.13884 D12 0.00042 0.00020 0.00893 -0.01704 -0.00791 -0.00749 D13 0.00017 0.00000 -0.00066 -0.00518 -0.00581 -0.00565 D14 -3.13946 -0.00005 -0.00059 -0.00107 -0.00165 -3.14110 D15 -3.14106 -0.00004 0.00264 0.00364 0.00631 -3.13474 D16 0.00251 -0.00009 0.00271 0.00775 0.01048 0.01299 D17 0.00276 -0.00006 -0.00046 0.00166 0.00122 0.00398 D18 -3.13848 -0.00008 0.00214 0.00656 0.00870 -3.12977 D19 -3.14078 0.00000 -0.00053 -0.00241 -0.00292 3.13948 D20 0.00116 -0.00003 0.00207 0.00248 0.00457 0.00572 D21 -0.00270 0.00007 0.00174 0.00403 0.00576 0.00306 D22 3.13856 0.00010 -0.00074 -0.00064 -0.00138 3.13718 D23 2.98270 -0.00013 -0.01111 0.05115 0.04054 3.02324 D24 -2.83669 0.00028 0.01948 0.09469 0.11399 -2.72271 D25 2.62851 -0.00001 -0.05006 -0.09028 -0.13898 2.48952 D26 0.03308 -0.00004 0.00140 -0.02696 -0.02683 0.00625 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.479631 0.001800 NO RMS Displacement 0.111067 0.001200 NO Predicted change in Energy=-9.438240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 15:03:32 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493979 -0.337212 0.145384 2 6 0 -3.066944 -0.120651 1.415237 3 6 0 -2.219161 -0.027942 2.534913 4 6 0 -0.828948 -0.155225 2.338236 5 6 0 -0.346136 -0.376157 1.035046 6 7 0 -1.156969 -0.469617 -0.054126 7 1 0 -2.640039 0.149841 3.522504 8 1 0 -3.120301 -0.409056 -0.741194 9 1 0 -4.143446 -0.018224 1.522220 10 1 0 -0.137623 -0.090602 3.174756 11 1 0 0.719199 -0.490511 0.844878 12 47 0 -4.825646 0.666180 5.822527 13 47 0 -6.561722 0.486022 3.772600 14 47 0 -7.586956 0.528538 1.204389 15 47 0 -9.296798 -0.415212 3.208712 16 47 0 -11.530953 -1.488289 4.247669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409863 0.000000 3 C 2.425082 1.407482 0.000000 4 C 2.759356 2.421105 1.409813 0.000000 5 C 2.325134 2.759099 2.424681 1.407203 0.000000 6 N 1.358282 2.434915 2.833099 2.435125 1.361060 7 H 3.415186 2.167023 1.088155 2.185316 3.424341 8 H 1.087870 2.176286 3.419091 3.846767 3.294253 9 H 2.172135 1.086643 2.174515 3.416218 3.845130 10 H 3.845819 3.417270 2.178560 1.087140 2.168727 11 H 3.292006 3.846685 3.421132 2.176992 1.088199 12 Ag 6.218795 4.810024 4.252525 5.365499 6.638708 13 Ag 5.511891 4.258953 4.544653 5.944182 6.846245 14 Ag 5.273465 4.571259 5.558165 6.886495 7.299084 15 Ag 7.461126 6.489561 7.120178 8.516444 9.210902 16 Ag 9.991026 9.029537 9.579959 10.952438 11.690078 6 7 8 9 10 6 N 0.000000 7 H 3.921162 0.000000 8 H 2.080961 4.326909 0.000000 9 H 3.407003 2.507910 2.514482 0.000000 10 H 3.407110 2.537878 4.932793 4.333905 0.000000 11 H 2.080541 4.343295 4.154999 4.932257 2.514439 12 Ag 7.020276 3.214590 6.866350 4.407544 5.437000 13 Ag 6.690922 3.944004 5.746206 3.341636 6.477573 14 Ag 6.627587 5.476227 4.961389 3.501104 7.730346 15 Ag 8.769600 6.688064 7.331501 5.436809 9.164989 16 Ag 11.276642 9.069602 9.838321 8.010269 11.528774 11 12 13 14 15 11 H 0.000000 12 Ag 7.540572 0.000000 13 Ag 7.908033 2.692325 0.000000 14 Ag 8.376152 5.382470 2.765614 0.000000 15 Ag 10.291432 5.290808 2.934423 2.798488 0.000000 16 Ag 12.753069 7.216859 5.368133 5.374407 2.687447 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2735152 0.0834050 0.0677424 Leave Link 202 at Mon Jun 2 15:03:35 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1039.9407848182 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 15:03:35 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= 3240 NPrTT= 20363 LenC2= 3014 LenP2D= 12744. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182606 NUsed= 187265 NTot= 187281 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 15:03:47 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 15:03:48 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= 7581.96357968608 Leave Link 401 at Mon Jun 2 15:04:16 2008, MaxMem= 62914560 cpu: 27.3 (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= 187265 LGW= 187264. 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= -977.298790587784 Grad=6.620D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772987905878D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773016673915D+02 DE=-2.88D-03 ILin= 3 X=4.243D-01 Y=-9.773025934955D+02 DE=-3.80D-03 ILin= 4 X=6.000D-01 Y=-9.773036375909D+02 DE=-4.85D-03 ILin= 5 X=8.485D-01 Y=-9.773045827731D+02 DE=-5.79D-03 ILin= 6 X=1.200D+00 Y=-9.773048563022D+02 DE=-6.07D-03 ILin= 7 X=1.697D+00 Y=-9.773031161030D+02 DE=-4.33D-03 An expanding polynomial of degree 7 produced 1.1014 Iteration 2 EE= -977.304905291218 Delta-E= -0.006114703433 Grad=6.981D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.20D-04 Max=3.55D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.97D-05 Max=3.18D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.02D-05 Max=1.79D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-05 Max=7.76D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-05 Max=4.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-05 Max=4.36D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.82D-06 Max=1.52D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.93D-06 Max=1.08D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.17D-06 Max=5.38D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.47D-07 Max=2.36D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-07 Max=1.41D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.84D-07 Max=8.18D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.11D-07 Max=2.74D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.01D-08 Max=1.16D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.30D-08 Max=7.38D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.17D-08 Max=1.88D-07 LinEq1: Iter= 16 NonCon= 1 RMS=4.90D-09 Max=1.33D-07 LinEq1: Iter= 17 NonCon= 0 RMS=2.31D-09 Max=4.71D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 41.24 degrees. ILin= 1 X=0.000D+00 Y=-9.773049052912D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773049528156D+02 DE=-4.75D-05 ILin= 3 X=1.414D+00 Y=-9.773049446787D+02 DE=-3.94D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.304952815651 Delta-E= -0.000047524433 Grad=1.212D-05 QCNR: CnvC1=1.21D-10 CnvC2=1.21D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.73D-07 Max=4.98D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-07 Max=4.01D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.95D-08 Max=1.84D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.07D-08 Max=1.44D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-08 Max=7.89D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-08 Max=6.87D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.22D-09 Max=1.93D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.46D-09 Max=1.01D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.18D-09 Max=5.46D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-09 Max=2.90D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.07D-10 Max=1.59D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-10 Max=6.74D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.48D-10 Max=3.96D-09 LinEq1: Iter= 13 NonCon= 1 RMS=9.46D-11 Max=1.62D-09 LinEq1: Iter= 14 NonCon= 0 RMS=3.09D-11 Max=8.23D-10 Linear equations converged to 1.212D-10 1.212D-09 after 14 iterations. Angle between quadratic step and gradient= 53.57 degrees. ILin= 1 X=0.000D+00 Y=-9.773049528157D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773049528158D+02 DE=-1.50D-10 Iteration 4 EE= -977.304952815801 Delta-E= -0.000000000150 Grad=2.100D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304952816 a.u. after 4 cycles Convg = 0.2100D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 15:25:25 2008, MaxMem= 62914560 cpu: 1264.8 (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= 3240 NPrTT= 20363 LenC2= 3014 LenP2D= 12744. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 15:25:41 2008, MaxMem= 62914560 cpu: 14.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 15:25:41 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 Mon Jun 2 15:27:13 2008, MaxMem= 62914560 cpu: 91.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.40377749D+01 4.78780627D-01-6.52260641D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946054 -0.000151887 0.001644074 2 6 -0.000323355 0.000566000 -0.001302919 3 6 0.000750968 0.000908747 -0.000422012 4 6 -0.000863397 -0.000435510 0.000970492 5 6 -0.000781794 -0.000965157 -0.001513883 6 7 0.002127122 0.000480434 0.000547893 7 1 -0.000169236 -0.000481345 -0.000148022 8 1 0.000246434 -0.000138510 0.000089932 9 1 -0.000230534 -0.000273251 0.000383836 10 1 0.000041238 0.000145880 -0.000216323 11 1 0.000046970 0.000328514 -0.000105751 12 47 -0.000209713 0.000015047 -0.000098384 13 47 0.000484483 -0.000009943 0.000208706 14 47 -0.000663808 -0.000210669 0.001017361 15 47 0.000033573 -0.000095135 -0.001237096 16 47 0.000457103 0.000316786 0.000182095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127122 RMS 0.000686939 Leave Link 716 at Mon Jun 2 15:27:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001508326 RMS 0.000414719 Search for a local minimum. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 Trust test= 1.03D+00 RLast= 2.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00044 0.00104 0.00149 0.00294 Eigenvalues --- 0.00622 0.01137 0.01724 0.01956 0.02070 Eigenvalues --- 0.02154 0.02224 0.02886 0.03292 0.03545 Eigenvalues --- 0.04507 0.04852 0.05262 0.07392 0.08595 Eigenvalues --- 0.09121 0.09932 0.11830 0.15865 0.16012 Eigenvalues --- 0.16141 0.17114 0.20521 0.21938 0.25862 Eigenvalues --- 0.26980 0.35167 0.35238 0.35285 0.35322 Eigenvalues --- 0.37061 0.39130 0.42397 0.43791 0.45713 Eigenvalues --- 0.61098 0.658421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.25348086D-05. Quartic linear search produced a step of 0.18698. Iteration 1 RMS(Cart)= 0.03848597 RMS(Int)= 0.00035440 Iteration 2 RMS(Cart)= 0.00078760 RMS(Int)= 0.00012239 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66426 -0.00068 -0.00057 -0.00329 -0.00388 2.66038 R2 2.56678 0.00116 -0.00005 0.00337 0.00332 2.57010 R3 2.05578 -0.00021 0.00006 -0.00036 -0.00030 2.05547 R4 2.65976 -0.00025 0.00083 0.00191 0.00275 2.66250 R5 2.05346 -0.00010 0.00042 -0.00022 0.00023 2.05368 R6 2.66416 -0.00051 -0.00048 -0.00226 -0.00274 2.66142 R7 2.05631 -0.00015 0.00009 -0.00030 -0.00021 2.05611 R8 2.65923 0.00062 0.00033 0.00227 0.00259 2.66182 R9 2.05440 -0.00013 0.00005 -0.00028 -0.00023 2.05416 R10 2.57203 -0.00151 -0.00033 -0.00338 -0.00371 2.56832 R11 2.05640 0.00003 -0.00007 0.00028 0.00021 2.05661 R12 8.32905 0.00014 0.02365 0.06186 0.08538 8.41443 R13 6.31478 -0.00007 0.01561 -0.01875 -0.00304 6.31174 R14 5.08776 -0.00039 -0.00040 0.00036 0.00006 5.08781 R15 5.22625 -0.00008 0.00088 0.00333 0.00414 5.23040 R16 5.54526 0.00010 -0.00301 -0.00361 -0.00662 5.53864 R17 5.28838 -0.00105 0.00210 -0.01740 -0.01524 5.27314 R18 5.07854 -0.00044 -0.00096 -0.00521 -0.00617 5.07237 A1 2.14994 0.00032 -0.00002 0.00046 0.00045 2.15039 A2 2.10622 0.00002 0.00028 0.00129 0.00156 2.10778 A3 2.02703 -0.00033 -0.00025 -0.00176 -0.00202 2.02501 A4 2.07355 -0.00035 -0.00019 -0.00171 -0.00192 2.07163 A5 2.10106 0.00059 0.00166 0.00717 0.00889 2.10995 A6 2.10853 -0.00024 -0.00146 -0.00542 -0.00693 2.10160 A7 2.06808 0.00022 0.00016 0.00186 0.00203 2.07011 A8 2.09415 -0.00032 -0.00052 -0.00333 -0.00386 2.09029 A9 2.12089 0.00011 0.00034 0.00148 0.00182 2.12271 A10 2.07339 0.00004 -0.00013 -0.00066 -0.00079 2.07260 A11 2.11106 0.00013 0.00000 0.00162 0.00161 2.11267 A12 2.09872 -0.00017 0.00013 -0.00094 -0.00081 2.09791 A13 2.15014 0.00001 -0.00013 -0.00060 -0.00074 2.14940 A14 2.11090 0.00005 0.00019 -0.00015 0.00004 2.11095 A15 2.02212 -0.00006 -0.00007 0.00077 0.00070 2.02282 A16 2.05124 -0.00024 0.00031 0.00068 0.00099 2.05222 A17 2.49386 -0.00018 -0.00594 -0.02093 -0.02697 2.46688 A18 1.20812 0.00071 0.00031 -0.01463 -0.01415 1.19397 A19 2.09297 0.00001 -0.00613 -0.01104 -0.01773 2.07523 A20 2.80858 0.00036 0.00309 0.00257 0.00567 2.81425 A21 2.44633 0.00004 -0.00428 0.00291 -0.00161 2.44472 A22 2.53782 -0.00087 -0.00325 -0.00089 -0.00436 2.53346 A23 2.73754 0.00091 0.00254 -0.00017 0.00215 2.73969 A24 3.02654 -0.00091 -0.00574 -0.02334 -0.02898 2.99757 A25 6.26459 -0.00017 -0.00366 -0.00742 -0.01078 6.25381 D1 0.00681 -0.00018 0.00070 -0.00445 -0.00371 0.00310 D2 3.13837 0.00006 0.00155 0.00103 0.00257 3.14094 D3 -3.13649 -0.00012 -0.00051 -0.00478 -0.00527 3.14143 D4 -0.00494 0.00012 0.00034 0.00070 0.00102 -0.00392 D5 -0.00856 0.00029 -0.00155 0.00322 0.00166 -0.00689 D6 3.13467 0.00024 -0.00039 0.00354 0.00315 3.13782 D7 0.00061 -0.00006 0.00065 0.00185 0.00247 0.00307 D8 3.12990 0.00028 -0.00158 0.00299 0.00137 3.13127 D9 -3.13091 -0.00031 -0.00023 -0.00373 -0.00388 -3.13479 D10 -0.00161 0.00003 -0.00246 -0.00260 -0.00498 -0.00659 D11 -3.13884 -0.00023 -0.00236 -0.01100 -0.01310 3.13125 D12 -0.00749 0.00002 -0.00148 -0.00538 -0.00667 -0.01416 D13 -0.00565 0.00018 -0.00109 0.00158 0.00051 -0.00514 D14 -3.14110 -0.00001 -0.00031 -0.00262 -0.00292 3.13917 D15 -3.13474 -0.00017 0.00118 0.00046 0.00167 -3.13307 D16 0.01299 -0.00035 0.00196 -0.00373 -0.00176 0.01123 D17 0.00398 -0.00007 0.00023 -0.00290 -0.00267 0.00131 D18 -3.12977 -0.00035 0.00163 -0.00572 -0.00410 -3.13387 D19 3.13948 0.00012 -0.00055 0.00127 0.00074 3.14022 D20 0.00572 -0.00016 0.00085 -0.00155 -0.00070 0.00503 D21 0.00306 -0.00017 0.00108 0.00051 0.00158 0.00464 D22 3.13718 0.00010 -0.00026 0.00320 0.00294 3.14013 D23 3.02324 -0.00049 0.00758 0.01950 0.02716 3.05040 D24 -2.72271 0.00028 0.02131 0.00513 0.02664 -2.69606 D25 2.48952 0.00045 -0.02599 0.04221 0.01654 2.50607 D26 0.00625 -0.00002 -0.00502 0.00645 0.00113 0.00738 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.103979 0.001800 NO RMS Displacement 0.038924 0.001200 NO Predicted change in Energy=-4.812421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 15:27:17 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 -2.485728 -0.321062 0.127151 2 6 0 -3.080546 -0.105698 1.384825 3 6 0 -2.251502 -0.032655 2.521686 4 6 0 -0.860583 -0.174484 2.352228 5 6 0 -0.354489 -0.389736 1.055458 6 7 0 -1.144824 -0.466532 -0.047543 7 1 0 -2.691925 0.142889 3.500998 8 1 0 -3.093754 -0.383307 -0.772595 9 1 0 -4.157256 0.006091 1.481016 10 1 0 -0.184162 -0.122564 3.201558 11 1 0 0.713407 -0.511336 0.884478 12 47 0 -4.805923 0.709172 5.829771 13 47 0 -6.533840 0.496579 3.776022 14 47 0 -7.572703 0.530353 1.210796 15 47 0 -9.256664 -0.432706 3.216602 16 47 0 -11.475930 -1.513120 4.271302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407812 0.000000 3 C 2.423188 1.408937 0.000000 4 C 2.759266 2.422568 1.408363 0.000000 5 C 2.325650 2.760534 2.424044 1.408572 0.000000 6 N 1.360038 2.434934 2.830888 2.434129 1.359095 7 H 3.411834 2.165874 1.088044 2.184997 3.424611 8 H 1.087710 2.175248 3.418280 3.846450 3.293234 9 H 2.175773 1.086762 2.171726 3.414625 3.846923 10 H 3.845593 3.419042 2.178119 1.087016 2.169363 11 H 3.293055 3.848242 3.420566 2.178349 1.088312 12 Ag 6.242160 4.837198 4.244856 5.332904 6.619435 13 Ag 5.510899 4.243324 4.493536 5.887560 6.809655 14 Ag 5.270343 4.540299 5.509137 6.844868 7.278276 15 Ag 7.443302 6.450331 7.050904 8.444406 9.160847 16 Ag 9.970894 8.988607 9.504893 10.870160 11.631427 6 7 8 9 10 6 N 0.000000 7 H 3.918809 0.000000 8 H 2.081095 4.324575 0.000000 9 H 3.410955 2.499247 2.522188 0.000000 10 H 3.405561 2.539489 4.932303 4.331546 0.000000 11 H 2.079348 4.344016 4.154125 4.934262 2.515082 12 Ag 7.023443 3.195755 6.907697 4.452725 5.381446 13 Ag 6.677480 3.867951 5.770469 3.340027 6.405604 14 Ag 6.625318 5.405289 4.982931 3.465999 7.679842 15 Ag 8.744012 6.596059 7.341498 5.404513 9.077814 16 Ag 11.246312 8.971871 9.847754 7.978514 11.427249 11 12 13 14 15 11 H 0.000000 12 Ag 7.510563 0.000000 13 Ag 7.867624 2.692356 0.000000 14 Ag 8.357704 5.387205 2.767808 0.000000 15 Ag 10.239497 5.285985 2.930920 2.790424 0.000000 16 Ag 12.690708 7.201138 5.358026 5.364481 2.684181 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2714004 0.0840907 0.0682067 Leave Link 202 at Mon Jun 2 15:27:19 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1041.7765855642 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 15:27:20 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= 3240 NPrTT= 20363 LenC2= 3017 LenP2D= 12763. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182606 NUsed= 187265 NTot= 187281 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 15:27:30 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 15:27:30 2008, MaxMem= 62914560 cpu: 0.2 (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= 7580.25849790726 Leave Link 401 at Mon Jun 2 15:27:58 2008, MaxMem= 62914560 cpu: 27.3 (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= 187265 LGW= 187264. 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= -977.303970831187 Grad=3.001D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773039708312D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773044652858D+02 DE=-4.94D-04 ILin= 3 X=4.243D-01 Y=-9.773046234527D+02 DE=-6.53D-04 ILin= 4 X=6.000D-01 Y=-9.773048004910D+02 DE=-8.30D-04 ILin= 5 X=8.485D-01 Y=-9.773049575734D+02 DE=-9.87D-04 ILin= 6 X=1.200D+00 Y=-9.773049931494D+02 DE=-1.02D-03 ILin= 7 X=1.697D+00 Y=-9.773046703404D+02 DE=-7.00D-04 An expanding polynomial of degree 7 produced 1.0815 Iteration 2 EE= -977.305005578895 Delta-E= -0.001034747709 Grad=3.734D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.42D-05 Max=2.49D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.86D-05 Max=9.33D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.29D-05 Max=6.52D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-05 Max=3.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.56D-06 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.55D-06 Max=1.63D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.66D-06 Max=8.16D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=4.88D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.25D-07 Max=1.24D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.59D-07 Max=8.48D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.62D-07 Max=5.51D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.56D-08 Max=1.78D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.56D-08 Max=5.57D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-08 Max=2.71D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.17D-09 Max=1.41D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.30D-09 Max=1.43D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.31D-09 Max=8.43D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 39.98 degrees. ILin= 1 X=0.000D+00 Y=-9.773050055789D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773050160128D+02 DE=-1.04D-05 ILin= 3 X=1.414D+00 Y=-9.773050142236D+02 DE=-8.64D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.305016012847 Delta-E= -0.000010433952 Grad=1.230D-05 QCNR: CnvC1=1.23D-10 CnvC2=1.23D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.16D-08 Max=2.03D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.85D-08 Max=6.65D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-08 Max=4.55D-07 LinEq1: Iter= 3 NonCon= 1 RMS=9.10D-09 Max=3.51D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.74D-09 Max=1.05D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.35D-09 Max=9.71D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-09 Max=3.59D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.94D-10 Max=3.28D-08 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-10 Max=1.62D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-10 Max=4.39D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-10 Max=2.64D-09 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-11 Max=1.21D-09 Linear equations converged to 1.230D-10 1.230D-09 after 11 iterations. Angle between quadratic step and gradient= 67.47 degrees. ILin= 1 X=0.000D+00 Y=-9.773050160128D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773050160129D+02 DE=-3.34D-11 Iteration 4 EE= -977.305016012880 Delta-E= -0.000000000033 Grad=1.580D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305016013 a.u. after 4 cycles Convg = 0.1580D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 15:47:07 2008, MaxMem= 62914560 cpu: 1144.1 (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= 3240 NPrTT= 20363 LenC2= 3017 LenP2D= 12763. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 15:47:23 2008, MaxMem= 62914560 cpu: 14.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 15:47:23 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 Mon Jun 2 15:48:56 2008, MaxMem= 62914560 cpu: 91.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.39631509D+01 4.71971101D-01-6.54078053D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119735 -0.000451730 0.000256462 2 6 0.000344839 0.000246897 0.000897272 3 6 -0.000338169 0.001123296 -0.000559988 4 6 0.000036233 -0.000333200 0.000135713 5 6 -0.000549519 -0.000682816 -0.000148802 6 7 0.000592800 0.000488174 -0.000249145 7 1 0.000081843 -0.000482850 0.000126598 8 1 0.000151941 -0.000023551 0.000011376 9 1 -0.000156291 -0.000201124 -0.000464113 10 1 -0.000013086 0.000063987 -0.000063575 11 1 0.000007794 0.000223780 -0.000029888 12 47 -0.000248340 -0.000016797 -0.000142241 13 47 0.000458559 0.000072837 0.000176800 14 47 -0.000359432 -0.000077498 0.000797291 15 47 -0.000093677 -0.000118299 -0.001037383 16 47 0.000204239 0.000168895 0.000293623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123296 RMS 0.000395451 Leave Link 716 at Mon Jun 2 15:48:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000919316 RMS 0.000269954 Search for a local minimum. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 Trust test= 1.31D+00 RLast= 1.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00041 0.00115 0.00155 0.00302 Eigenvalues --- 0.00604 0.01095 0.01757 0.01961 0.02074 Eigenvalues --- 0.02162 0.02224 0.02723 0.03217 0.03590 Eigenvalues --- 0.04497 0.04850 0.04880 0.06279 0.07476 Eigenvalues --- 0.08601 0.09477 0.14244 0.15841 0.16004 Eigenvalues --- 0.16287 0.17059 0.20254 0.21998 0.26075 Eigenvalues --- 0.27192 0.35168 0.35212 0.35284 0.35369 Eigenvalues --- 0.37237 0.40279 0.42958 0.44365 0.45636 Eigenvalues --- 0.60414 0.652941000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37351626D-04. Quartic linear search produced a step of 0.42339. Iteration 1 RMS(Cart)= 0.09656773 RMS(Int)= 0.00667051 Iteration 2 RMS(Cart)= 0.01289905 RMS(Int)= 0.00012688 Iteration 3 RMS(Cart)= 0.00002407 RMS(Int)= 0.00012544 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66038 0.00024 -0.00164 -0.00249 -0.00407 2.65631 R2 2.57010 0.00014 0.00140 0.00336 0.00476 2.57486 R3 2.05547 -0.00009 -0.00013 -0.00042 -0.00055 2.05492 R4 2.66250 -0.00050 0.00116 0.00265 0.00379 2.66629 R5 2.05368 0.00009 0.00010 -0.00134 -0.00136 2.05232 R6 2.66142 0.00000 -0.00116 -0.00250 -0.00365 2.65777 R7 2.05611 0.00000 -0.00009 0.00004 -0.00005 2.05606 R8 2.66182 0.00005 0.00110 0.00227 0.00340 2.66521 R9 2.05416 -0.00005 -0.00010 -0.00014 -0.00024 2.05392 R10 2.56832 -0.00039 -0.00157 -0.00290 -0.00445 2.56387 R11 2.05661 -0.00001 0.00009 0.00034 0.00043 2.05704 R12 8.41443 0.00007 0.03615 0.04241 0.07852 8.49295 R13 6.31174 0.00005 -0.00129 0.25538 0.25415 6.56589 R14 5.08781 -0.00033 0.00002 -0.00797 -0.00797 5.07985 R15 5.23040 -0.00017 0.00175 0.00571 0.00744 5.23784 R16 5.53864 0.00021 -0.00280 0.01526 0.01244 5.55108 R17 5.27314 -0.00063 -0.00645 -0.01134 -0.01775 5.25539 R18 5.07237 -0.00012 -0.00261 -0.00350 -0.00611 5.06625 A1 2.15039 0.00022 0.00019 -0.00052 -0.00038 2.15000 A2 2.10778 0.00002 0.00066 0.00142 0.00211 2.10989 A3 2.02501 -0.00024 -0.00085 -0.00090 -0.00173 2.02328 A4 2.07163 -0.00002 -0.00081 -0.00114 -0.00188 2.06975 A5 2.10995 -0.00018 0.00377 0.00574 0.00921 2.11916 A6 2.10160 0.00020 -0.00294 -0.00458 -0.00732 2.09427 A7 2.07011 -0.00010 0.00086 0.00178 0.00259 2.07270 A8 2.09029 0.00020 -0.00163 -0.00121 -0.00283 2.08746 A9 2.12271 -0.00009 0.00077 -0.00060 0.00020 2.12290 A10 2.07260 0.00007 -0.00033 -0.00092 -0.00125 2.07135 A11 2.11267 -0.00002 0.00068 0.00150 0.00218 2.11485 A12 2.09791 -0.00005 -0.00034 -0.00057 -0.00092 2.09699 A13 2.14940 0.00022 -0.00031 -0.00025 -0.00055 2.14885 A14 2.11095 -0.00011 0.00002 -0.00091 -0.00090 2.11005 A15 2.02282 -0.00011 0.00030 0.00116 0.00145 2.02427 A16 2.05222 -0.00038 0.00042 0.00107 0.00147 2.05370 A17 2.46688 -0.00050 -0.01142 0.00505 -0.00593 2.46095 A18 1.19397 0.00070 -0.00599 0.05527 0.04941 1.24338 A19 2.07523 0.00010 -0.00751 0.03260 0.02469 2.09993 A20 2.81425 0.00032 0.00240 0.01106 0.01349 2.82774 A21 2.44472 -0.00005 -0.00068 -0.00607 -0.00682 2.43790 A22 2.53346 -0.00084 -0.00185 -0.04076 -0.04262 2.49084 A23 2.73969 0.00092 0.00091 0.04051 0.04141 2.78109 A24 2.99757 -0.00019 -0.01227 -0.00086 -0.01353 2.98403 A25 6.25381 -0.00013 -0.00456 -0.09064 -0.09489 6.15892 D1 0.00310 -0.00010 -0.00157 -0.00606 -0.00759 -0.00449 D2 3.14094 -0.00001 0.00109 -0.00152 -0.00042 3.14052 D3 3.14143 0.00002 -0.00223 -0.00687 -0.00908 3.13235 D4 -0.00392 0.00011 0.00043 -0.00233 -0.00191 -0.00583 D5 -0.00689 0.00026 0.00070 0.00393 0.00464 -0.00226 D6 3.13782 0.00015 0.00133 0.00471 0.00605 -3.13931 D7 0.00307 -0.00012 0.00104 0.00365 0.00465 0.00773 D8 3.13127 0.00024 0.00058 0.00103 0.00156 3.13283 D9 -3.13479 -0.00021 -0.00164 -0.00089 -0.00244 -3.13723 D10 -0.00659 0.00015 -0.00211 -0.00351 -0.00553 -0.01212 D11 3.13125 -0.00015 -0.00554 0.08066 0.07537 -3.07657 D12 -0.01416 -0.00007 -0.00283 0.08529 0.08264 0.06848 D13 -0.00514 0.00017 0.00022 0.00040 0.00064 -0.00450 D14 3.13917 0.00009 -0.00123 -0.00322 -0.00445 3.13472 D15 -3.13307 -0.00019 0.00071 0.00308 0.00382 -3.12925 D16 0.01123 -0.00028 -0.00074 -0.00054 -0.00127 0.00996 D17 0.00131 -0.00001 -0.00113 -0.00262 -0.00374 -0.00242 D18 -3.13387 -0.00024 -0.00174 -0.00273 -0.00447 -3.13834 D19 3.14022 0.00008 0.00031 0.00097 0.00130 3.14152 D20 0.00503 -0.00015 -0.00029 0.00086 0.00057 0.00560 D21 0.00464 -0.00021 0.00067 0.00049 0.00115 0.00579 D22 3.14013 0.00001 0.00125 0.00059 0.00184 -3.14122 D23 3.05040 -0.00050 0.01150 -0.03212 -0.02054 3.02986 D24 -2.69606 0.00025 0.01128 -0.00079 0.01067 -2.68540 D25 2.50607 0.00035 0.00700 -0.04229 -0.03504 2.47103 D26 0.00738 0.00001 0.00048 0.00538 0.00561 0.01299 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.389737 0.001800 NO RMS Displacement 0.104887 0.001200 NO Predicted change in Energy=-8.182977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 15:49:00 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 -2.403315 -0.279582 0.087288 2 6 0 -3.041266 -0.119518 1.329572 3 6 0 -2.249380 -0.095732 2.497094 4 6 0 -0.854425 -0.223432 2.371244 5 6 0 -0.302237 -0.375863 1.082447 6 7 0 -1.053499 -0.408298 -0.046844 7 1 0 -2.725229 0.035537 3.466692 8 1 0 -2.977973 -0.311721 -0.835325 9 1 0 -4.120092 -0.018471 1.403141 10 1 0 -0.206709 -0.203946 3.243833 11 1 0 0.772301 -0.480738 0.943552 12 47 0 -4.866943 0.790440 5.760478 13 47 0 -6.626447 0.540926 3.743553 14 47 0 -7.752900 0.552882 1.211059 15 47 0 -9.353410 -0.437463 3.258425 16 47 0 -11.474901 -1.533137 4.477542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405656 0.000000 3 C 2.421706 1.410942 0.000000 4 C 2.760193 2.424490 1.406430 0.000000 5 C 2.326831 2.762076 2.423029 1.410370 0.000000 6 N 1.362557 2.434981 2.828330 2.433301 1.356740 7 H 3.409296 2.165919 1.088018 2.183341 3.424145 8 H 1.087419 2.174334 3.417970 3.846990 3.292648 9 H 2.178754 1.086043 2.168471 3.412303 3.847934 10 H 3.846372 3.421438 2.177575 1.086889 2.170316 11 H 3.295177 3.850037 3.419397 2.179621 1.088541 12 Ag 6.276902 4.877915 4.276285 5.349313 6.639336 13 Ag 5.645915 4.372301 4.595401 5.981949 6.922256 14 Ag 5.529368 4.760847 5.688877 7.038299 7.509427 15 Ag 7.640999 6.607929 7.152877 8.547844 9.309265 16 Ag 10.155757 9.112313 9.544556 10.906252 11.734325 6 7 8 9 10 6 N 0.000000 7 H 3.916198 0.000000 8 H 2.081977 4.323404 0.000000 9 H 3.414442 2.491346 2.530052 0.000000 10 H 3.404022 2.539678 4.932652 4.328639 0.000000 11 H 2.078383 4.343442 4.154218 4.935628 2.515227 12 Ag 7.050129 3.227735 6.948928 4.494275 5.388886 13 Ag 6.806312 3.943548 5.916461 3.474517 6.482098 14 Ag 6.883906 5.534709 5.266418 3.682476 7.851749 15 Ag 8.933878 6.648300 7.577652 5.568236 9.149693 16 Ag 11.416697 8.946470 10.095356 8.114147 11.413192 11 12 13 14 15 11 H 0.000000 12 Ag 7.524609 0.000000 13 Ag 7.976545 2.688140 0.000000 14 Ag 8.591797 5.392810 2.771745 0.000000 15 Ag 10.387037 5.281704 2.937503 2.781030 0.000000 16 Ag 12.790254 7.121098 5.324283 5.373517 2.680946 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2711906 0.0823983 0.0675479 Leave Link 202 at Mon Jun 2 15:49:02 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1036.0061263264 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 15:49:02 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= 3240 NPrTT= 20363 LenC2= 3006 LenP2D= 12699. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182606 NUsed= 187265 NTot= 187281 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 15:49:12 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 15:49:13 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. 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= 7584.04374982601 Leave Link 401 at Mon Jun 2 15:49:41 2008, MaxMem= 62914560 cpu: 27.0 (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= 187265 LGW= 187264. 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= -977.298995839050 Grad=6.737D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772989958390D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773018262572D+02 DE=-2.83D-03 ILin= 3 X=4.243D-01 Y=-9.773027350690D+02 DE=-3.74D-03 ILin= 4 X=6.000D-01 Y=-9.773037566265D+02 DE=-4.76D-03 ILin= 5 X=8.485D-01 Y=-9.773046737692D+02 DE=-5.68D-03 ILin= 6 X=1.200D+00 Y=-9.773049153353D+02 DE=-5.92D-03 ILin= 7 X=1.697D+00 Y=-9.773031454726D+02 DE=-4.15D-03 An expanding polynomial of degree 7 produced 1.0929 Iteration 2 EE= -977.304972738828 Delta-E= -0.005976899778 Grad=7.936D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.21D-04 Max=4.12D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.44D-05 Max=2.57D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.81D-05 Max=1.39D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.71D-05 Max=1.27D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.87D-05 Max=4.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.08D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.25D-06 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.79D-06 Max=1.39D-04 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-06 Max=1.13D-04 LinEq1: Iter= 9 NonCon= 1 RMS=9.41D-07 Max=4.06D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.91D-07 Max=1.43D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.66D-07 Max=6.08D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-07 Max=1.42D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.40D-08 Max=1.37D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.09D-08 Max=4.06D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-08 Max=2.81D-07 LinEq1: Iter= 16 NonCon= 0 RMS=4.93D-09 Max=8.43D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 41.59 degrees. ILin= 1 X=0.000D+00 Y=-9.773049727388D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773050254399D+02 DE=-5.27D-05 ILin= 3 X=1.414D+00 Y=-9.773050164004D+02 DE=-4.37D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773049727498D+02 DE=-1.10D-08 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773048492898D+02 DE= 1.23D-04 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773045512504D+02 DE= 4.21D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773038829399D+02 DE= 1.09D-03 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773024443931D+02 DE= 2.53D-03 An expanding polynomial of degree 8 produced 1.0000 Iteration 3 EE= -977.305025439911 Delta-E= -0.000052701083 Grad=1.204D-05 QCNR: CnvC1=1.20D-10 CnvC2=1.20D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.42D-07 Max=4.04D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.90D-08 Max=2.26D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.43D-08 Max=1.48D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-08 Max=7.36D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-08 Max=5.25D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-09 Max=1.38D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.37D-09 Max=9.01D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.73D-09 Max=3.90D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-09 Max=3.03D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.99D-10 Max=1.66D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.23D-10 Max=1.28D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-10 Max=3.39D-09 LinEq1: Iter= 12 NonCon= 1 RMS=7.07D-11 Max=1.34D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.30D-11 Max=9.99D-10 Linear equations converged to 1.204D-10 1.204D-09 after 13 iterations. Angle between quadratic step and gradient= 48.57 degrees. ILin= 1 X=0.000D+00 Y=-9.773050254399D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773050254401D+02 DE=-1.48D-10 Iteration 4 EE= -977.305025440059 Delta-E= -0.000000000148 Grad=1.976D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305025440 a.u. after 4 cycles Convg = 0.1976D-06 46 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 16:12:27 2008, MaxMem= 62914560 cpu: 1361.3 (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= 3240 NPrTT= 20363 LenC2= 3006 LenP2D= 12699. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 16:12:43 2008, MaxMem= 62914560 cpu: 14.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 16:12:43 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 Mon Jun 2 16:14:14 2008, MaxMem= 62914560 cpu: 90.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.40773335D+01 3.86047190D-01-6.61041785D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001434407 -0.000603943 -0.000916871 2 6 0.001230693 -0.000490291 0.003446515 3 6 -0.001915098 0.001489651 -0.000634980 4 6 0.001228323 -0.000224476 -0.000982617 5 6 -0.000295955 -0.000453392 0.001533452 6 7 -0.001491670 0.000338510 -0.001253855 7 1 0.000177202 -0.000335103 0.000241462 8 1 0.000092361 0.000221072 -0.000124449 9 1 -0.000571594 0.000060082 -0.001275911 10 1 -0.000113921 -0.000063429 0.000076687 11 1 -0.000130814 0.000179404 -0.000039667 12 47 0.000044673 -0.000043801 -0.000057924 13 47 0.000124346 -0.000061987 -0.000288349 14 47 0.000188447 0.000034042 0.000580553 15 47 0.000011420 -0.000022904 -0.000613044 16 47 -0.000012819 -0.000023435 0.000309000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446515 RMS 0.000860359 Leave Link 716 at Mon Jun 2 16:14:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001443133 RMS 0.000444759 Search for a local minimum. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 66 Trust test= 1.15D-01 RLast= 3.20D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00018 0.00052 0.00145 0.00201 0.00299 Eigenvalues --- 0.00638 0.01245 0.01686 0.01955 0.02041 Eigenvalues --- 0.02165 0.02177 0.02385 0.03061 0.03449 Eigenvalues --- 0.04485 0.04727 0.04863 0.06011 0.07511 Eigenvalues --- 0.08632 0.09415 0.14799 0.15834 0.16009 Eigenvalues --- 0.16287 0.17050 0.20174 0.22292 0.26272 Eigenvalues --- 0.27490 0.35169 0.35213 0.35285 0.35413 Eigenvalues --- 0.37326 0.40704 0.43371 0.45551 0.47038 Eigenvalues --- 0.60262 0.666421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.65479763D-05. Quartic linear search produced a step of -0.49618. Iteration 1 RMS(Cart)= 0.13930275 RMS(Int)= 0.00530856 Iteration 2 RMS(Cart)= 0.01182333 RMS(Int)= 0.00034209 Iteration 3 RMS(Cart)= 0.00007061 RMS(Int)= 0.00034084 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65631 0.00119 0.00202 -0.00303 -0.00118 2.65512 R2 2.57486 -0.00144 -0.00236 0.00284 0.00049 2.57535 R3 2.05492 0.00005 0.00027 -0.00013 0.00014 2.05507 R4 2.66629 -0.00126 -0.00188 0.00309 0.00128 2.66758 R5 2.05232 0.00011 0.00067 0.00079 0.00180 2.05412 R6 2.65777 0.00073 0.00181 -0.00227 -0.00047 2.65730 R7 2.05606 0.00010 0.00002 0.00038 0.00040 2.05646 R8 2.66521 -0.00061 -0.00169 0.00205 0.00029 2.66550 R9 2.05392 -0.00001 0.00012 -0.00019 -0.00007 2.05385 R10 2.56387 0.00085 0.00221 -0.00305 -0.00092 2.56295 R11 2.05704 -0.00014 -0.00022 0.00024 0.00002 2.05706 R12 8.49295 -0.00006 -0.03896 0.24410 0.20494 8.69789 R13 6.56589 -0.00028 -0.12610 0.09764 -0.02839 6.53750 R14 5.07985 0.00002 0.00395 -0.00457 -0.00036 5.07949 R15 5.23784 -0.00043 -0.00369 0.00165 -0.00211 5.23573 R16 5.55108 0.00002 -0.00617 -0.00644 -0.01268 5.53840 R17 5.25539 -0.00013 0.00881 -0.00706 0.00189 5.25728 R18 5.06625 0.00016 0.00303 -0.00495 -0.00191 5.06434 A1 2.15000 0.00016 0.00019 0.00014 0.00050 2.15050 A2 2.10989 0.00004 -0.00105 0.00209 0.00096 2.11085 A3 2.02328 -0.00020 0.00086 -0.00223 -0.00146 2.02183 A4 2.06975 0.00056 0.00093 -0.00091 -0.00021 2.06953 A5 2.11916 -0.00099 -0.00457 0.00676 0.00304 2.12220 A6 2.09427 0.00043 0.00363 -0.00586 -0.00283 2.09145 A7 2.07270 -0.00066 -0.00128 0.00082 -0.00032 2.07238 A8 2.08746 0.00062 0.00140 -0.00104 0.00029 2.08775 A9 2.12290 0.00004 -0.00010 0.00026 0.00009 2.12299 A10 2.07135 0.00012 0.00062 -0.00047 0.00014 2.07149 A11 2.11485 -0.00019 -0.00108 0.00097 -0.00011 2.11474 A12 2.09699 0.00008 0.00046 -0.00050 -0.00003 2.09696 A13 2.14885 0.00044 0.00027 0.00000 0.00020 2.14905 A14 2.11005 -0.00018 0.00045 -0.00119 -0.00071 2.10934 A15 2.02427 -0.00026 -0.00072 0.00120 0.00052 2.02479 A16 2.05370 -0.00062 -0.00073 0.00042 -0.00029 2.05341 A17 2.46095 -0.00139 0.00294 -0.08374 -0.08200 2.37896 A18 1.24338 0.00012 -0.02452 -0.00777 -0.03146 1.21192 A19 2.09993 -0.00011 -0.01225 -0.05621 -0.06949 2.03044 A20 2.82774 -0.00003 -0.00669 0.01415 0.00705 2.83479 A21 2.43790 0.00005 0.00338 -0.01076 -0.00774 2.43016 A22 2.49084 -0.00059 0.02115 -0.01991 0.00120 2.49204 A23 2.78109 0.00070 -0.02054 0.01888 -0.00170 2.77939 A24 2.98403 -0.00002 0.00672 -0.06623 -0.05826 2.92577 A25 6.15892 0.00011 0.04708 0.02481 0.07252 6.23144 D1 -0.00449 0.00015 0.00376 -0.00238 0.00146 -0.00302 D2 3.14052 -0.00001 0.00021 0.00097 0.00108 3.14159 D3 3.13235 0.00028 0.00450 -0.00203 0.00255 3.13490 D4 -0.00583 0.00013 0.00095 0.00132 0.00216 -0.00367 D5 -0.00226 0.00011 -0.00230 0.00348 0.00114 -0.00112 D6 -3.13931 -0.00002 -0.00300 0.00314 0.00010 -3.13921 D7 0.00773 -0.00029 -0.00231 0.00016 -0.00222 0.00550 D8 3.13283 0.00006 -0.00078 0.00323 0.00239 3.13523 D9 -3.13723 -0.00014 0.00121 -0.00311 -0.00183 -3.13906 D10 -0.01212 0.00021 0.00274 -0.00004 0.00279 -0.00933 D11 -3.07657 -0.00011 -0.03739 -0.08316 -0.12002 3.08659 D12 0.06848 -0.00027 -0.04100 -0.07978 -0.12042 -0.05195 D13 -0.00450 0.00018 -0.00032 0.00078 0.00049 -0.00401 D14 3.13472 0.00020 0.00221 0.00104 0.00327 3.13800 D15 -3.12925 -0.00018 -0.00190 -0.00234 -0.00423 -3.13348 D16 0.00996 -0.00015 0.00063 -0.00208 -0.00144 0.00852 D17 -0.00242 0.00009 0.00186 0.00037 0.00225 -0.00018 D18 -3.13834 -0.00014 0.00222 -0.00258 -0.00036 -3.13871 D19 3.14152 0.00006 -0.00064 0.00011 -0.00051 3.14101 D20 0.00560 -0.00017 -0.00028 -0.00284 -0.00312 0.00248 D21 0.00579 -0.00023 -0.00057 -0.00244 -0.00303 0.00275 D22 -3.14122 -0.00001 -0.00091 0.00036 -0.00054 3.14142 D23 3.02986 -0.00027 0.01019 0.07697 0.08775 3.11761 D24 -2.68540 0.00012 -0.00529 0.14959 0.14415 -2.54124 D25 2.47103 0.00003 0.01739 -0.06553 -0.04779 2.42323 D26 0.01299 0.00009 -0.00278 -0.01656 -0.01969 -0.00670 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.486890 0.001800 NO RMS Displacement 0.146128 0.001200 NO Predicted change in Energy=-7.968246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 16:14:18 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 -2.413851 -0.282269 0.061058 2 6 0 -3.084674 -0.046384 1.272860 3 6 0 -2.334650 -0.034905 2.468688 4 6 0 -0.947246 -0.252988 2.398719 5 6 0 -0.360270 -0.479581 1.136306 6 7 0 -1.070584 -0.497913 -0.018918 7 1 0 -2.836041 0.152045 3.416264 8 1 0 -2.954689 -0.305628 -0.882124 9 1 0 -4.157943 0.122562 1.306100 10 1 0 -0.331415 -0.249216 3.294254 11 1 0 0.709871 -0.654980 1.041559 12 47 0 -4.795888 0.885664 5.800071 13 47 0 -6.535949 0.624435 3.768074 14 47 0 -7.698388 0.734367 1.255497 15 47 0 -9.196188 -0.492538 3.253244 16 47 0 -11.228519 -1.790788 4.422099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405030 0.000000 3 C 2.421599 1.411620 0.000000 4 C 2.759790 2.424632 1.406181 0.000000 5 C 2.326431 2.762007 2.423047 1.410522 0.000000 6 N 1.362815 2.434980 2.828502 2.433140 1.356254 7 H 3.409440 2.166881 1.088230 2.183345 3.424413 8 H 1.087495 2.174411 3.418433 3.846626 3.291706 9 H 2.180797 1.086993 2.168134 3.412247 3.848861 10 H 3.845931 3.421638 2.177254 1.086851 2.170401 11 H 3.295138 3.849996 3.419108 2.179339 1.088552 12 Ag 6.322534 4.928753 4.243024 5.260967 6.579461 13 Ag 5.617452 4.311309 4.446802 5.820533 6.803240 14 Ag 5.512401 4.679340 5.552774 6.918074 7.438807 15 Ag 7.498957 6.439842 6.921392 8.296544 9.085980 16 Ag 9.949506 8.904092 9.273610 10.590726 11.429546 6 7 8 9 10 6 N 0.000000 7 H 3.916601 0.000000 8 H 2.081334 4.324313 0.000000 9 H 3.416497 2.490199 2.533672 0.000000 10 H 3.403723 2.539497 4.932229 4.328197 0.000000 11 H 2.078294 4.343271 4.153506 4.936616 2.514669 12 Ag 7.046475 3.172024 7.032846 4.602724 5.243910 13 Ag 6.743233 3.746498 5.942624 3.459495 6.283630 14 Ag 6.860789 5.352610 5.306005 3.593273 7.706896 15 Ag 8.759709 6.394806 7.489493 5.436324 8.868206 16 Ag 11.161442 8.672946 9.939655 7.960112 11.063243 11 12 13 14 15 11 H 0.000000 12 Ag 7.438441 0.000000 13 Ag 7.846828 2.687948 0.000000 14 Ag 8.524956 5.394493 2.770631 0.000000 15 Ag 10.151254 5.267676 2.930793 2.782030 0.000000 16 Ag 12.459666 7.102178 5.318013 5.372672 2.679934 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2561619 0.0846652 0.0699958 Leave Link 202 at Mon Jun 2 16:14:28 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1041.3921887671 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 16:14:29 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= 3240 NPrTT= 20363 LenC2= 3018 LenP2D= 12768. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182606 NUsed= 187265 NTot= 187281 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 16:14:38 2008, MaxMem= 62914560 cpu: 9.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 16:14:39 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= 7579.78981664551 Leave Link 401 at Mon Jun 2 16:15:07 2008, MaxMem= 62914560 cpu: 27.1 (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= 187265 LGW= 187264. 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= -977.293249527228 Grad=9.185D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772932495272D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772987872660D+02 DE=-5.54D-03 ILin= 3 X=4.243D-01 Y=-9.773005693453D+02 DE=-7.32D-03 ILin= 4 X=6.000D-01 Y=-9.773025775423D+02 DE=-9.33D-03 ILin= 5 X=8.485D-01 Y=-9.773043930415D+02 DE=-1.11D-02 ILin= 6 X=1.200D+00 Y=-9.773049107208D+02 DE=-1.17D-02 ILin= 7 X=1.697D+00 Y=-9.773015427224D+02 DE=-8.29D-03 An expanding polynomial of degree 7 produced 1.1000 Iteration 2 EE= -977.305007902153 Delta-E= -0.011758374925 Grad=1.008D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773050079022D+02 DE= 0.00D+00 ILin= 2 X=1.100D+00 Y=-9.773049544293D+02 DE= 5.35D-05 ILin= 3 X=7.778D-01 Y=-9.773050537817D+02 DE=-4.59D-05 A contracting polynomial of degree 3 produced 0.4772 Iteration 3 EE= -977.305083949984 Delta-E= -0.000076047831 Grad=4.184D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.41D-05 Max=1.93D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.66D-05 Max=1.79D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-05 Max=6.69D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-05 Max=4.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.56D-06 Max=2.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.03D-06 Max=1.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.65D-06 Max=4.82D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.91D-06 Max=4.90D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.75D-07 Max=2.21D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.08D-07 Max=9.79D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.08D-07 Max=4.42D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.15D-08 Max=1.14D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.46D-08 Max=3.78D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.44D-08 Max=2.09D-07 LinEq1: Iter= 14 NonCon= 0 RMS=5.93D-09 Max=1.18D-07 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 41.18 degrees. ILin= 1 X=0.000D+00 Y=-9.773050839500D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773051026824D+02 DE=-1.87D-05 ILin= 3 X=1.414D+00 Y=-9.773050994684D+02 DE=-1.55D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773050839502D+02 DE=-1.74D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773050400581D+02 DE= 4.39D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773049340946D+02 DE= 1.50D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773046964623D+02 DE= 3.87D-04 An expanding polynomial of degree 7 produced 1.0000 Iteration 4 EE= -977.305102682383 Delta-E= -0.000018732399 Grad=1.073D-05 QCNR: CnvC1=1.07D-10 CnvC2=1.07D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.56D-08 Max=1.34D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.51D-08 Max=1.09D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.75D-08 Max=6.60D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-08 Max=2.61D-07 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-09 Max=1.45D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-09 Max=1.48D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-09 Max=4.83D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.19D-10 Max=1.70D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.27D-10 Max=8.97D-09 LinEq1: Iter= 9 NonCon= 1 RMS=2.48D-10 Max=6.74D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-10 Max=5.36D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.84D-11 Max=1.56D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.71D-11 Max=1.85D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.93D-11 Max=8.19D-10 Linear equations converged to 1.073D-10 1.073D-09 after 13 iterations. Angle between quadratic step and gradient= 64.57 degrees. ILin= 1 X=0.000D+00 Y=-9.773051026824D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773051026824D+02 DE=-3.27D-11 Iteration 5 EE= -977.305102682415 Delta-E= -0.000000000033 Grad=1.780D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305102682 a.u. after 5 cycles Convg = 0.1780D-06 46 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 16:37:57 2008, MaxMem= 62914560 cpu: 1364.6 (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= 3240 NPrTT= 20363 LenC2= 3018 LenP2D= 12768. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 16:38:13 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 16:38:13 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 Mon Jun 2 16:39:46 2008, MaxMem= 62914560 cpu: 91.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.37960294D+01 4.76211254D-01-6.62019001D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001509546 -0.000643788 -0.001474737 2 6 0.000733153 -0.000061958 0.004367075 3 6 -0.002042249 0.001359613 -0.000965684 4 6 0.001324587 -0.000499906 -0.001025679 5 6 -0.000116471 -0.000049234 0.001871836 6 7 -0.001639237 0.000281513 -0.001445180 7 1 0.000296817 -0.000412899 0.000220803 8 1 0.000026916 0.000142083 -0.000046180 9 1 0.000077884 -0.000232165 -0.001575345 10 1 -0.000129749 0.000008605 0.000113977 11 1 -0.000123054 0.000102854 -0.000096481 12 47 -0.000014449 -0.000047718 0.000009163 13 47 0.000069931 0.000172677 -0.000097778 14 47 0.000184815 -0.000056566 0.000486564 15 47 -0.000175009 -0.000072939 -0.000671037 16 47 0.000016568 0.000009828 0.000328683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367075 RMS 0.000986537 Leave Link 716 at Mon Jun 2 16:39:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001474153 RMS 0.000475945 Search for a local minimum. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 64 65 66 67 Trust test= 9.69D-01 RLast= 3.53D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00027 0.00074 0.00159 0.00203 0.00323 Eigenvalues --- 0.00657 0.01222 0.01629 0.01951 0.02033 Eigenvalues --- 0.02087 0.02170 0.02351 0.03012 0.03344 Eigenvalues --- 0.04264 0.04647 0.04887 0.06025 0.07575 Eigenvalues --- 0.08538 0.09447 0.15574 0.15928 0.16048 Eigenvalues --- 0.16496 0.17049 0.20134 0.22414 0.26276 Eigenvalues --- 0.27245 0.35171 0.35210 0.35288 0.35407 Eigenvalues --- 0.37449 0.40930 0.43446 0.45571 0.50106 Eigenvalues --- 0.59698 0.680081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.55201050D-05. Quartic linear search produced a step of -0.06338. Iteration 1 RMS(Cart)= 0.05214489 RMS(Int)= 0.00088143 Iteration 2 RMS(Cart)= 0.00182917 RMS(Int)= 0.00006739 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00006738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65512 0.00147 0.00008 0.00140 0.00150 2.65662 R2 2.57535 -0.00147 -0.00003 -0.00024 -0.00027 2.57508 R3 2.05507 0.00002 -0.00001 -0.00007 -0.00008 2.05499 R4 2.66758 -0.00141 -0.00008 -0.00153 -0.00162 2.66595 R5 2.05412 -0.00007 -0.00011 -0.00115 -0.00131 2.05281 R6 2.65730 0.00086 0.00003 0.00114 0.00118 2.65847 R7 2.05646 -0.00002 -0.00003 -0.00015 -0.00017 2.05628 R8 2.66550 -0.00071 -0.00002 -0.00065 -0.00065 2.66485 R9 2.05385 0.00002 0.00000 -0.00014 -0.00014 2.05371 R10 2.56295 0.00110 0.00006 0.00082 0.00089 2.56384 R11 2.05706 -0.00013 0.00000 0.00001 0.00001 2.05708 R12 8.69789 -0.00004 -0.01299 0.15765 0.14462 8.84251 R13 6.53750 -0.00003 0.00180 0.07436 0.07620 6.61370 R14 5.07949 0.00008 0.00002 -0.00034 -0.00031 5.07918 R15 5.23573 -0.00034 0.00013 -0.00149 -0.00137 5.23436 R16 5.53840 0.00017 0.00080 -0.00373 -0.00295 5.53544 R17 5.25728 -0.00012 -0.00012 -0.00308 -0.00315 5.25413 R18 5.06434 0.00012 0.00012 -0.00057 -0.00045 5.06389 A1 2.15050 0.00019 -0.00003 0.00000 -0.00006 2.15044 A2 2.11085 -0.00008 -0.00006 -0.00006 -0.00011 2.11074 A3 2.02183 -0.00011 0.00009 0.00007 0.00018 2.02201 A4 2.06953 0.00044 0.00001 0.00097 0.00102 2.07056 A5 2.12220 -0.00120 -0.00019 -0.00549 -0.00581 2.11639 A6 2.09145 0.00076 0.00018 0.00452 0.00479 2.09624 A7 2.07238 -0.00054 0.00002 -0.00115 -0.00115 2.07123 A8 2.08775 0.00069 -0.00002 0.00249 0.00248 2.09023 A9 2.12299 -0.00014 -0.00001 -0.00130 -0.00129 2.12170 A10 2.07149 0.00017 -0.00001 0.00066 0.00066 2.07214 A11 2.11474 -0.00026 0.00001 -0.00062 -0.00061 2.11413 A12 2.09696 0.00009 0.00000 -0.00005 -0.00005 2.09691 A13 2.14905 0.00033 -0.00001 0.00039 0.00038 2.14943 A14 2.10934 -0.00006 0.00004 -0.00029 -0.00025 2.10909 A15 2.02479 -0.00027 -0.00003 -0.00009 -0.00013 2.02466 A16 2.05341 -0.00058 0.00002 -0.00086 -0.00085 2.05256 A17 2.37896 -0.00104 0.00520 -0.05444 -0.04904 2.32991 A18 1.21192 -0.00008 0.00199 -0.01349 -0.01136 1.20056 A19 2.03044 0.00004 0.00440 -0.03744 -0.03334 1.99710 A20 2.83479 0.00007 -0.00045 0.00529 0.00490 2.83969 A21 2.43016 -0.00007 0.00049 -0.00520 -0.00475 2.42542 A22 2.49204 -0.00069 -0.00008 -0.00631 -0.00638 2.48566 A23 2.77939 0.00076 0.00011 0.00602 0.00613 2.78552 A24 2.92577 0.00065 0.00369 -0.03503 -0.03152 2.89425 A25 6.23144 0.00004 -0.00460 -0.04102 -0.04549 6.18595 D1 -0.00302 0.00007 -0.00009 -0.00029 -0.00037 -0.00339 D2 3.14159 -0.00006 -0.00007 -0.00061 -0.00069 3.14090 D3 3.13490 0.00019 -0.00016 0.00166 0.00151 3.13641 D4 -0.00367 0.00006 -0.00014 0.00134 0.00119 -0.00248 D5 -0.00112 0.00009 -0.00007 0.00261 0.00253 0.00142 D6 -3.13921 -0.00003 -0.00001 0.00075 0.00074 -3.13847 D7 0.00550 -0.00020 0.00014 -0.00260 -0.00247 0.00303 D8 3.13523 0.00012 -0.00015 0.00204 0.00188 3.13710 D9 -3.13906 -0.00008 0.00012 -0.00230 -0.00217 -3.14123 D10 -0.00933 0.00024 -0.00018 0.00233 0.00218 -0.00715 D11 3.08659 0.00014 0.00761 0.05030 0.05800 -3.13860 D12 -0.05195 0.00001 0.00763 0.04998 0.05768 0.00574 D13 -0.00401 0.00017 -0.00003 0.00310 0.00307 -0.00093 D14 3.13800 0.00015 -0.00021 0.00098 0.00078 3.13877 D15 -3.13348 -0.00016 0.00027 -0.00166 -0.00139 -3.13487 D16 0.00852 -0.00017 0.00009 -0.00378 -0.00368 0.00484 D17 -0.00018 0.00000 -0.00014 -0.00077 -0.00091 -0.00109 D18 -3.13871 -0.00010 0.00002 -0.00403 -0.00401 3.14047 D19 3.14101 0.00001 0.00003 0.00132 0.00136 -3.14082 D20 0.00248 -0.00009 0.00020 -0.00194 -0.00174 0.00074 D21 0.00275 -0.00012 0.00019 -0.00207 -0.00188 0.00088 D22 3.14142 -0.00003 0.00003 0.00105 0.00108 -3.14068 D23 3.11761 0.00002 -0.00556 -0.03752 -0.04297 3.07464 D24 -2.54124 -0.00016 -0.00914 -0.00638 -0.01552 -2.55676 D25 2.42323 0.00006 0.00303 -0.02833 -0.02516 2.39807 D26 -0.00670 0.00018 0.00125 0.00389 0.00501 -0.00169 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.142496 0.001800 NO RMS Displacement 0.052139 0.001200 NO Predicted change in Energy=-3.422972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 16:39:50 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 -2.393735 -0.276654 0.038561 2 6 0 -3.096930 -0.066236 1.237554 3 6 0 -2.378252 -0.065099 2.451534 4 6 0 -0.987117 -0.270814 2.412577 5 6 0 -0.366370 -0.471083 1.162311 6 7 0 -1.046752 -0.476680 -0.011468 7 1 0 -2.903536 0.100184 3.390044 8 1 0 -2.910913 -0.289723 -0.917948 9 1 0 -4.171829 0.090703 1.240545 10 1 0 -0.394071 -0.275143 3.323273 11 1 0 0.707873 -0.632404 1.092051 12 47 0 -4.771968 0.929726 5.804677 13 47 0 -6.514880 0.668102 3.775393 14 47 0 -7.696831 0.782796 1.272954 15 47 0 -9.157998 -0.488126 3.267990 16 47 0 -11.153113 -1.827664 4.453704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405824 0.000000 3 C 2.422279 1.410762 0.000000 4 C 2.759449 2.423602 1.406803 0.000000 5 C 2.326118 2.761435 2.423756 1.410177 0.000000 6 N 1.362672 2.435518 2.829959 2.433502 1.356727 7 H 3.410915 2.167559 1.088137 2.183059 3.424377 8 H 1.087453 2.175026 3.418713 3.846265 3.291667 9 H 2.177461 1.086299 2.169721 3.412733 3.847499 10 H 3.845516 3.420426 2.177389 1.086779 2.170004 11 H 3.294901 3.849448 3.419679 2.178883 1.088558 12 Ag 6.352907 4.965512 4.238292 5.222330 6.551574 13 Ag 5.642722 4.319983 4.404755 5.770181 6.777176 14 Ag 5.546980 4.677734 5.513189 6.886879 7.437750 15 Ag 7.498612 6.406029 6.841820 8.218409 9.040293 16 Ag 9.931053 8.851459 9.171341 10.485106 11.359023 6 7 8 9 10 6 N 0.000000 7 H 3.917997 0.000000 8 H 2.081287 4.325608 0.000000 9 H 3.414025 2.495798 2.528582 0.000000 10 H 3.403984 2.538256 4.931802 4.329325 0.000000 11 H 2.078633 4.342780 4.153690 4.935224 2.514015 12 Ag 7.048599 3.163799 7.081262 4.679255 5.174461 13 Ag 6.749167 3.675979 5.994452 3.499818 6.209542 14 Ag 6.889090 5.284289 5.371718 3.592448 7.658547 15 Ag 8.749130 6.283255 7.522467 5.413636 8.766688 16 Ag 11.131102 8.538353 9.957598 7.921038 10.929097 11 12 13 14 15 11 H 0.000000 12 Ag 7.394441 0.000000 13 Ag 7.814077 2.687784 0.000000 14 Ag 8.524938 5.395640 2.769903 0.000000 15 Ag 10.104006 5.261402 2.929231 2.780363 0.000000 16 Ag 12.385974 7.081479 5.310570 5.373784 2.679694 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2525153 0.0852017 0.0706285 Leave Link 202 at Mon Jun 2 16:39:52 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1042.4441111107 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 16:39:53 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3018 LenP2D= 12784. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 16:40:02 2008, MaxMem= 62914560 cpu: 9.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 16:40:03 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= 7578.81627910035 Leave Link 401 at Mon Jun 2 16:40:36 2008, MaxMem= 62914560 cpu: 27.2 (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= 187115 LGW= 187114. 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= -977.303298612032 Grad=3.993D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773032986120D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773041783028D+02 DE=-8.80D-04 ILin= 3 X=4.243D-01 Y=-9.773044594818D+02 DE=-1.16D-03 ILin= 4 X=6.000D-01 Y=-9.773047739198D+02 DE=-1.48D-03 ILin= 5 X=8.485D-01 Y=-9.773050521731D+02 DE=-1.75D-03 ILin= 6 X=1.200D+00 Y=-9.773051128036D+02 DE=-1.81D-03 ILin= 7 X=1.697D+00 Y=-9.773045327786D+02 DE=-1.23D-03 An expanding polynomial of degree 7 produced 1.0789 Iteration 2 EE= -977.305135951309 Delta-E= -0.001837339276 Grad=4.996D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.13D-05 Max=3.21D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.24D-05 Max=1.58D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-05 Max=7.97D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.98D-05 Max=6.92D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-05 Max=2.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.59D-06 Max=2.66D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.25D-06 Max=7.27D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.60D-06 Max=7.09D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.46D-06 Max=5.22D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.32D-07 Max=8.41D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.22D-07 Max=8.36D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-07 Max=3.88D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.11D-08 Max=8.47D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.40D-08 Max=5.57D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-08 Max=3.00D-07 LinEq1: Iter= 15 NonCon= 1 RMS=6.08D-09 Max=1.47D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.75D-09 Max=8.29D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 40.28 degrees. ILin= 1 X=0.000D+00 Y=-9.773051359513D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773051549867D+02 DE=-1.90D-05 ILin= 3 X=1.414D+00 Y=-9.773051517165D+02 DE=-1.58D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -977.305154986716 Delta-E= -0.000019035407 Grad=1.235D-05 QCNR: CnvC1=1.23D-10 CnvC2=1.23D-09 LinEq1: Iter= 0 NonCon= 1 RMS=7.41D-08 Max=2.43D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.24D-08 Max=2.20D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-08 Max=4.69D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-08 Max=4.20D-07 LinEq1: Iter= 4 NonCon= 1 RMS=7.03D-09 Max=2.07D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.33D-09 Max=8.77D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-09 Max=9.11D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.16D-09 Max=3.68D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.48D-10 Max=2.39D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.09D-10 Max=8.56D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.87D-10 Max=4.33D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.94D-11 Max=1.83D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.93D-11 Max=1.14D-09 Linear equations converged to 1.235D-10 1.235D-09 after 12 iterations. Angle between quadratic step and gradient= 66.84 degrees. ILin= 1 X=0.000D+00 Y=-9.773051549867D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773051549868D+02 DE=-4.77D-11 Iteration 4 EE= -977.305154986764 Delta-E= -0.000000000048 Grad=1.937D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305154987 a.u. after 4 cycles Convg = 0.1937D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 17:00:18 2008, MaxMem= 62914560 cpu: 1177.4 (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= 3240 NPrTT= 20363 LenC2= 3018 LenP2D= 12784. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 17:00:34 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 17:00:35 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 Mon Jun 2 17:02:08 2008, MaxMem= 62914560 cpu: 91.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.37066621D+01 4.33770725D-01-6.65185136D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001745571 -0.000415582 -0.000905887 2 6 0.000774045 -0.000258007 0.002906579 3 6 -0.001490684 0.000659059 -0.000715938 4 6 0.001008312 -0.000212257 -0.000922160 5 6 -0.000106825 0.000143692 0.001592364 6 7 -0.001614762 0.000115281 -0.001230277 7 1 0.000224315 -0.000098838 0.000194757 8 1 -0.000006731 0.000114214 -0.000064578 9 1 -0.000307337 0.000000476 -0.001005872 10 1 -0.000123166 -0.000017508 0.000155663 11 1 -0.000150160 -0.000005114 -0.000107820 12 47 -0.000012221 -0.000051644 0.000023138 13 47 0.000087095 0.000159935 -0.000003568 14 47 0.000220313 -0.000011186 0.000344905 15 47 -0.000227409 -0.000139491 -0.000566055 16 47 -0.000020355 0.000016970 0.000304750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906579 RMS 0.000748919 Leave Link 716 at Mon Jun 2 17:02:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001493127 RMS 0.000375022 Search for a local minimum. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 65 66 67 68 Trust test= 1.53D+00 RLast= 2.08D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00013 0.00079 0.00195 0.00244 0.00316 Eigenvalues --- 0.00688 0.01227 0.01543 0.01850 0.01976 Eigenvalues --- 0.02148 0.02169 0.02291 0.03010 0.03385 Eigenvalues --- 0.04365 0.04686 0.04909 0.06207 0.07721 Eigenvalues --- 0.08509 0.09578 0.12225 0.15928 0.16023 Eigenvalues --- 0.16251 0.17036 0.19813 0.22069 0.25760 Eigenvalues --- 0.26596 0.35161 0.35229 0.35286 0.35352 Eigenvalues --- 0.37399 0.39775 0.42565 0.43687 0.45842 Eigenvalues --- 0.59403 0.662061000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26275239D-04. Quartic linear search produced a step of 1.33903. Iteration 1 RMS(Cart)= 0.14311525 RMS(Int)= 0.03717685 Iteration 2 RMS(Cart)= 0.02955287 RMS(Int)= 0.00993708 Iteration 3 RMS(Cart)= 0.01418374 RMS(Int)= 0.00043245 Iteration 4 RMS(Cart)= 0.00012675 RMS(Int)= 0.00042257 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00042257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65662 0.00111 0.00201 0.00218 0.00428 2.66090 R2 2.57508 -0.00149 -0.00036 -0.00093 -0.00129 2.57378 R3 2.05499 0.00006 -0.00011 -0.00006 -0.00016 2.05483 R4 2.66595 -0.00106 -0.00217 -0.00304 -0.00525 2.66071 R5 2.05281 0.00034 -0.00176 0.00062 -0.00131 2.05150 R6 2.65847 0.00053 0.00157 0.00102 0.00260 2.66107 R7 2.05628 0.00004 -0.00023 0.00007 -0.00016 2.05612 R8 2.66485 -0.00062 -0.00087 -0.00086 -0.00168 2.66316 R9 2.05371 0.00006 -0.00018 0.00001 -0.00017 2.05354 R10 2.56384 0.00091 0.00120 0.00035 0.00159 2.56543 R11 2.05708 -0.00014 0.00002 -0.00013 -0.00011 2.05697 R12 8.84251 0.00001 0.19365 0.30842 0.50161 9.34412 R13 6.61370 0.00001 0.10203 0.20025 0.30271 6.91641 R14 5.07918 0.00003 -0.00041 -0.00679 -0.00695 5.07223 R15 5.23436 -0.00029 -0.00184 -0.00395 -0.00593 5.22843 R16 5.53544 0.00022 -0.00395 0.02244 0.01841 5.55385 R17 5.25413 -0.00002 -0.00422 -0.00858 -0.01257 5.24155 R18 5.06389 0.00014 -0.00061 0.00026 -0.00034 5.06355 A1 2.15044 0.00021 -0.00008 0.00156 0.00139 2.15183 A2 2.11074 -0.00010 -0.00015 -0.00049 -0.00060 2.11014 A3 2.02201 -0.00011 0.00024 -0.00107 -0.00079 2.02121 A4 2.07056 0.00031 0.00137 0.00085 0.00235 2.07290 A5 2.11639 -0.00072 -0.00778 -0.00420 -0.01242 2.10397 A6 2.09624 0.00042 0.00641 0.00335 0.01008 2.10631 A7 2.07123 -0.00043 -0.00154 -0.00221 -0.00384 2.06739 A8 2.09023 0.00053 0.00332 0.00400 0.00733 2.09757 A9 2.12170 -0.00009 -0.00173 -0.00175 -0.00347 2.11823 A10 2.07214 0.00011 0.00088 0.00162 0.00251 2.07465 A11 2.11413 -0.00024 -0.00082 -0.00183 -0.00265 2.11147 A12 2.09691 0.00013 -0.00006 0.00021 0.00014 2.09705 A13 2.14943 0.00027 0.00051 0.00091 0.00145 2.15088 A14 2.10909 -0.00001 -0.00033 -0.00058 -0.00094 2.10815 A15 2.02466 -0.00026 -0.00018 -0.00033 -0.00054 2.02412 A16 2.05256 -0.00047 -0.00113 -0.00272 -0.00387 2.04869 A17 2.32991 -0.00065 -0.06567 -0.11155 -0.17661 2.15330 A18 1.20056 -0.00013 -0.01522 -0.03278 -0.04795 1.15261 A19 1.99710 0.00003 -0.04465 -0.05297 -0.09948 1.89762 A20 2.83969 0.00004 0.00657 0.00347 0.01088 2.85057 A21 2.42542 -0.00005 -0.00636 0.00030 -0.00724 2.41817 A22 2.48566 -0.00058 -0.00855 -0.01342 -0.02220 2.46346 A23 2.78552 0.00066 0.00821 0.01652 0.02450 2.81002 A24 2.89425 0.00033 -0.04221 -0.07528 -0.11817 2.77607 A25 6.18595 0.00013 -0.06091 0.07171 0.00944 6.19539 D1 -0.00339 0.00011 -0.00050 0.00084 0.00020 -0.00320 D2 3.14090 -0.00004 -0.00093 -0.00067 -0.00142 3.13948 D3 3.13641 0.00016 0.00203 0.00186 0.00375 3.14016 D4 -0.00248 0.00001 0.00159 0.00035 0.00213 -0.00035 D5 0.00142 -0.00002 0.00339 0.00254 0.00599 0.00741 D6 -3.13847 -0.00006 0.00099 0.00157 0.00261 -3.13586 D7 0.00303 -0.00013 -0.00331 -0.00210 -0.00527 -0.00224 D8 3.13710 -0.00002 0.00251 0.00257 0.00524 -3.14084 D9 -3.14123 0.00001 -0.00291 -0.00062 -0.00369 3.13827 D10 -0.00715 0.00012 0.00292 0.00405 0.00682 -0.00033 D11 -3.13860 0.00005 0.07767 -0.04010 0.03655 -3.10204 D12 0.00574 -0.00010 0.07724 -0.04164 0.03492 0.04066 D13 -0.00093 0.00007 0.00412 0.00005 0.00411 0.00317 D14 3.13877 0.00010 0.00104 0.00038 0.00138 3.14015 D15 -3.13487 -0.00004 -0.00185 -0.00473 -0.00658 -3.14145 D16 0.00484 -0.00002 -0.00493 -0.00440 -0.00931 -0.00447 D17 -0.00109 0.00002 -0.00122 0.00355 0.00230 0.00121 D18 3.14047 0.00001 -0.00537 -0.00179 -0.00716 3.13331 D19 -3.14082 0.00000 0.00182 0.00322 0.00501 -3.13581 D20 0.00074 -0.00002 -0.00233 -0.00212 -0.00445 -0.00371 D21 0.00088 -0.00005 -0.00252 -0.00478 -0.00726 -0.00639 D22 -3.14068 -0.00004 0.00145 0.00031 0.00177 -3.13891 D23 3.07464 0.00001 -0.05754 -0.01431 -0.07173 3.00291 D24 -2.55676 -0.00018 -0.02078 0.00330 -0.01849 -2.57526 D25 2.39807 0.00012 -0.03369 0.01172 -0.02156 2.37651 D26 -0.00169 0.00017 0.00670 0.03076 0.03705 0.03535 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.440364 0.001800 NO RMS Displacement 0.156569 0.001200 NO Predicted change in Energy=-1.036679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 17:02:17 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 -2.331681 -0.305056 -0.031936 2 6 0 -3.133213 -0.092960 1.106166 3 6 0 -2.519058 -0.070841 2.372952 4 6 0 -1.126300 -0.265105 2.446795 5 6 0 -0.403629 -0.469418 1.254281 6 7 0 -0.983292 -0.487822 0.026827 7 1 0 -3.116588 0.090559 3.267805 8 1 0 -2.769860 -0.330054 -1.026795 9 1 0 -4.204872 0.049715 1.007514 10 1 0 -0.610005 -0.254650 3.402946 11 1 0 0.674888 -0.615119 1.274390 12 47 0 -4.649309 0.893868 5.859307 13 47 0 -6.414960 0.730833 3.844280 14 47 0 -7.650727 0.952029 1.378726 15 47 0 -9.039320 -0.478283 3.307322 16 47 0 -10.958498 -1.915812 4.503172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408089 0.000000 3 C 2.423521 1.407985 0.000000 4 C 2.756565 2.419632 1.408179 0.000000 5 C 2.323521 2.759399 2.425970 1.409286 0.000000 6 N 1.361987 2.437837 2.834917 2.434399 1.357568 7 H 3.414804 2.169479 1.088051 2.182155 3.424617 8 H 1.087368 2.176640 3.418826 3.843350 3.289647 9 H 2.171444 1.085607 2.172768 3.412953 3.844456 10 H 3.842541 3.415833 2.176960 1.086689 2.169211 11 H 3.292731 3.847412 3.421165 2.177458 1.088500 12 Ag 6.443258 5.085738 4.198012 5.039846 6.410196 13 Ag 5.724622 4.352674 4.240936 5.560106 6.654682 14 Ag 5.644687 4.644807 5.326234 6.722376 7.386232 15 Ag 7.494870 6.314718 6.599460 7.962527 8.876385 16 Ag 9.878448 8.723390 8.897523 10.179668 11.137891 6 7 8 9 10 6 N 0.000000 7 H 3.922935 0.000000 8 H 2.080105 4.329056 0.000000 9 H 3.410172 2.508973 2.518313 0.000000 10 H 3.404686 2.533849 4.928819 4.330565 0.000000 11 H 2.078984 4.341310 4.152469 4.932067 2.512297 12 Ag 7.026135 3.116155 7.242149 4.944696 4.865057 13 Ag 6.749895 3.409036 6.175728 3.660007 5.904528 14 Ag 6.953812 4.986899 5.590451 3.581325 7.424642 15 Ag 8.698352 5.950117 7.623167 5.379571 8.432823 16 Ag 11.026403 8.188236 10.007446 7.854577 10.538561 11 12 13 14 15 11 H 0.000000 12 Ag 7.186486 0.000000 13 Ag 7.660409 2.684108 0.000000 14 Ag 8.472467 5.393283 2.766768 0.000000 15 Ag 9.925591 5.260003 2.938972 2.773709 0.000000 16 Ag 12.143003 7.038414 5.299303 5.378478 2.679514 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2447358 0.0868799 0.0724198 Leave Link 202 at Mon Jun 2 17:02:19 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1046.5818756166 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 17:02:20 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3023 LenP2D= 12833. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 182 182 182 182. Leave Link 302 at Mon Jun 2 17:02:30 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 17:02:30 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= 7575.50270791546 Leave Link 401 at Mon Jun 2 17:02:58 2008, MaxMem= 62914560 cpu: 27.4 (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= 187115 LGW= 187114. 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= -977.291278374609 Grad=1.183D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772912783746D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772979989125D+02 DE=-6.72D-03 ILin= 3 X=4.243D-01 Y=-9.773001328962D+02 DE=-8.85D-03 ILin= 4 X=6.000D-01 Y=-9.773025006965D+02 DE=-1.12D-02 ILin= 5 X=8.485D-01 Y=-9.773045486151D+02 DE=-1.33D-02 ILin= 6 X=1.200D+00 Y=-9.773048428722D+02 DE=-1.36D-02 ILin= 7 X=1.697D+00 Y=-9.773000558638D+02 DE=-8.78D-03 An expanding polynomial of degree 7 produced 1.0582 Iteration 2 EE= -977.305091006210 Delta-E= -0.013812631601 Grad=1.576D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773050910062D+02 DE= 0.00D+00 ILin= 2 X=1.058D+00 Y=-9.773047621598D+02 DE= 3.29D-04 ILin= 3 X=7.483D-01 Y=-9.773051038704D+02 DE=-1.29D-05 A contracting polynomial of degree 3 produced 0.3823 Iteration 3 EE= -977.305245575343 Delta-E= -0.000154569133 Grad=3.409D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.56D-05 Max=1.62D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.64D-05 Max=2.18D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.15D-05 Max=7.58D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-05 Max=3.16D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.66D-06 Max=2.69D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.31D-06 Max=1.12D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.74D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=5.47D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.49D-07 Max=2.85D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.33D-07 Max=6.47D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-07 Max=3.34D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.28D-08 Max=2.28D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.30D-08 Max=6.77D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-08 Max=2.55D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.01D-09 Max=1.89D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.49D-09 Max=7.57D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 48.16 degrees. ILin= 1 X=0.000D+00 Y=-9.773052455753D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773052569732D+02 DE=-1.14D-05 ILin= 3 X=1.414D+00 Y=-9.773052550188D+02 DE=-9.44D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 4 EE= -977.305256973158 Delta-E= -0.000011397815 Grad=9.983D-06 QCNR: CnvC1=9.98D-11 CnvC2=9.98D-10 LinEq1: Iter= 0 NonCon= 1 RMS=4.06D-08 Max=1.24D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.44D-08 Max=1.25D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.94D-08 Max=7.07D-07 LinEq1: Iter= 3 NonCon= 1 RMS=7.87D-09 Max=1.84D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.00D-09 Max=1.02D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-09 Max=4.35D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-09 Max=3.46D-08 LinEq1: Iter= 7 NonCon= 1 RMS=5.44D-10 Max=2.14D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.54D-10 Max=1.29D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-10 Max=7.32D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.30D-10 Max=3.40D-09 LinEq1: Iter= 11 NonCon= 1 RMS=4.64D-11 Max=1.11D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.83D-11 Max=7.74D-10 Linear equations converged to 9.983D-11 9.983D-10 after 12 iterations. Angle between quadratic step and gradient= 60.71 degrees. ILin= 1 X=0.000D+00 Y=-9.773052569732D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773052569732D+02 DE=-1.71D-11 Iteration 5 EE= -977.305256973175 Delta-E= -0.000000000017 Grad=1.417D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305256973 a.u. after 5 cycles Convg = 0.1417D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 17:23:52 2008, MaxMem= 62914560 cpu: 1248.8 (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= 3240 NPrTT= 20363 LenC2= 3023 LenP2D= 12833. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 17:24:08 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 17:24:09 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 Mon Jun 2 17:25:42 2008, MaxMem= 62914560 cpu: 92.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34039865D+01 4.45752548D-01-6.77647978D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001481126 0.000134513 0.000104262 2 6 0.000640306 -0.000397046 -0.001083388 3 6 0.000158610 -0.000684312 0.000106497 4 6 0.000335592 0.000124016 -0.000370450 5 6 0.000415882 0.000990652 0.001337163 6 7 -0.001892660 -0.000468683 -0.000683135 7 1 0.000297307 0.000379421 0.000247729 8 1 -0.000174771 0.000088477 -0.000137468 9 1 -0.000773839 0.000174903 0.000053709 10 1 -0.000113749 -0.000118619 0.000186178 11 1 -0.000148242 -0.000274421 -0.000112132 12 47 0.000053157 0.000069610 0.000332392 13 47 -0.000382486 -0.000011995 0.000083699 14 47 0.000319286 0.000174903 -0.000139176 15 47 -0.000100632 -0.000125349 -0.000157118 16 47 -0.000114887 -0.000056070 0.000231238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892660 RMS 0.000533143 Leave Link 716 at Mon Jun 2 17:25:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001279596 RMS 0.000332674 Search for a local minimum. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 68 69 Trust test= 9.84D-01 RLast= 6.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00082 0.00200 0.00247 0.00327 Eigenvalues --- 0.00750 0.01238 0.01691 0.01888 0.01972 Eigenvalues --- 0.02150 0.02169 0.02255 0.02999 0.03291 Eigenvalues --- 0.04370 0.04753 0.04923 0.06177 0.07805 Eigenvalues --- 0.08571 0.09612 0.11477 0.16000 0.16013 Eigenvalues --- 0.16261 0.17049 0.19654 0.22296 0.26087 Eigenvalues --- 0.26894 0.35153 0.35228 0.35286 0.35352 Eigenvalues --- 0.38196 0.38622 0.41942 0.43565 0.46109 Eigenvalues --- 0.59676 0.659631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.41190415D-05. Quartic linear search produced a step of -0.06456. Iteration 1 RMS(Cart)= 0.03435958 RMS(Int)= 0.00032257 Iteration 2 RMS(Cart)= 0.00065323 RMS(Int)= 0.00006245 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66090 -0.00017 -0.00028 0.00196 0.00169 2.66259 R2 2.57378 -0.00128 0.00008 -0.00244 -0.00236 2.57143 R3 2.05483 0.00019 0.00001 0.00019 0.00020 2.05503 R4 2.66071 0.00071 0.00034 -0.00149 -0.00115 2.65955 R5 2.05150 0.00109 0.00008 0.00027 0.00035 2.05185 R6 2.66107 -0.00013 -0.00017 0.00144 0.00127 2.66235 R7 2.05612 0.00010 0.00001 0.00005 0.00006 2.05618 R8 2.66316 -0.00058 0.00011 -0.00191 -0.00180 2.66136 R9 2.05354 0.00011 0.00001 0.00007 0.00008 2.05363 R10 2.56543 0.00097 -0.00010 0.00256 0.00246 2.56789 R11 2.05697 -0.00011 0.00001 -0.00022 -0.00021 2.05675 R12 9.34412 0.00029 -0.03239 0.17338 0.14107 9.48519 R13 6.91641 0.00014 -0.01954 0.15885 0.13925 7.05566 R14 5.07223 0.00012 0.00045 0.00273 0.00314 5.07537 R15 5.22843 -0.00009 0.00038 -0.00178 -0.00142 5.22701 R16 5.55385 0.00003 -0.00119 0.00434 0.00318 5.55703 R17 5.24155 0.00032 0.00081 0.00286 0.00367 5.24522 R18 5.06355 0.00022 0.00002 0.00440 0.00442 5.06797 A1 2.15183 0.00005 -0.00009 0.00030 0.00021 2.15204 A2 2.11014 -0.00015 0.00004 -0.00133 -0.00129 2.10885 A3 2.02121 0.00010 0.00005 0.00103 0.00109 2.02230 A4 2.07290 -0.00021 -0.00015 0.00035 0.00019 2.07310 A5 2.10397 0.00018 0.00080 -0.00407 -0.00327 2.10070 A6 2.10631 0.00004 -0.00065 0.00373 0.00308 2.10939 A7 2.06739 0.00018 0.00025 -0.00063 -0.00038 2.06700 A8 2.09757 0.00028 -0.00047 0.00440 0.00393 2.10149 A9 2.11823 -0.00046 0.00022 -0.00377 -0.00355 2.11468 A10 2.07465 -0.00020 -0.00016 0.00039 0.00023 2.07488 A11 2.11147 -0.00007 0.00017 -0.00144 -0.00127 2.11021 A12 2.09705 0.00027 -0.00001 0.00105 0.00104 2.09809 A13 2.15088 -0.00011 -0.00009 0.00015 0.00005 2.15093 A14 2.10815 0.00020 0.00006 0.00075 0.00081 2.10896 A15 2.02412 -0.00008 0.00003 -0.00087 -0.00084 2.02329 A16 2.04869 0.00030 0.00025 -0.00054 -0.00029 2.04840 A17 2.15330 0.00096 0.01140 -0.02897 -0.01756 2.13574 A18 1.15261 -0.00026 0.00310 -0.00032 0.00286 1.15547 A19 1.89762 -0.00007 0.00642 -0.00908 -0.00250 1.89513 A20 2.85057 -0.00017 -0.00070 0.00243 0.00150 2.85207 A21 2.41817 0.00009 0.00047 -0.00203 -0.00149 2.41668 A22 2.46346 -0.00030 0.00143 -0.01090 -0.00964 2.45382 A23 2.81002 0.00035 -0.00158 0.01177 0.01001 2.82004 A24 2.77607 0.00043 0.00763 -0.00973 -0.00209 2.77398 A25 6.19539 0.00007 -0.00061 0.02181 0.02142 6.21682 D1 -0.00320 0.00012 -0.00001 0.00211 0.00212 -0.00107 D2 3.13948 0.00005 0.00009 -0.00120 -0.00113 3.13835 D3 3.14016 0.00003 -0.00024 0.00253 0.00231 -3.14071 D4 -0.00035 -0.00004 -0.00014 -0.00078 -0.00094 -0.00129 D5 0.00741 -0.00026 -0.00039 -0.00189 -0.00228 0.00513 D6 -3.13586 -0.00017 -0.00017 -0.00229 -0.00247 -3.13833 D7 -0.00224 0.00005 0.00034 -0.00196 -0.00164 -0.00388 D8 -3.14084 -0.00018 -0.00034 -0.00092 -0.00128 3.14107 D9 3.13827 0.00012 0.00024 0.00136 0.00163 3.13990 D10 -0.00033 -0.00011 -0.00044 0.00240 0.00199 0.00166 D11 -3.10204 -0.00008 -0.00236 -0.03021 -0.03241 -3.13445 D12 0.04066 -0.00015 -0.00225 -0.03358 -0.03573 0.00493 D13 0.00317 -0.00008 -0.00027 0.00171 0.00145 0.00463 D14 3.14015 0.00002 -0.00009 0.00212 0.00204 -3.14099 D15 -3.14145 0.00016 0.00043 0.00067 0.00110 -3.14035 D16 -0.00447 0.00025 0.00060 0.00109 0.00169 -0.00278 D17 0.00121 -0.00007 -0.00015 -0.00158 -0.00172 -0.00052 D18 3.13331 0.00025 0.00046 0.00206 0.00252 3.13583 D19 -3.13581 -0.00016 -0.00032 -0.00199 -0.00230 -3.13811 D20 -0.00371 0.00016 0.00029 0.00165 0.00194 -0.00177 D21 -0.00639 0.00023 0.00047 0.00161 0.00207 -0.00432 D22 -3.13891 -0.00008 -0.00011 -0.00187 -0.00198 -3.14090 D23 3.00291 -0.00002 0.00463 0.01733 0.02204 3.02495 D24 -2.57526 -0.00011 0.00119 0.02727 0.02852 -2.54674 D25 2.37651 0.00013 0.00139 0.01125 0.01259 2.38911 D26 0.03535 0.00007 -0.00239 0.00982 0.00748 0.04283 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.085320 0.001800 NO RMS Displacement 0.034411 0.001200 NO Predicted change in Energy=-3.660117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 17:25:46 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 -2.306055 -0.309816 -0.048630 2 6 0 -3.118374 -0.076461 1.078719 3 6 0 -2.519267 -0.050860 2.351950 4 6 0 -1.129839 -0.265113 2.443891 5 6 0 -0.396615 -0.489989 1.262699 6 7 0 -0.962607 -0.512213 0.027514 7 1 0 -3.121459 0.127588 3.240458 8 1 0 -2.733904 -0.335734 -1.048068 9 1 0 -4.186188 0.082219 0.962365 10 1 0 -0.625927 -0.254492 3.406673 11 1 0 0.678853 -0.653765 1.296339 12 47 0 -4.679390 0.894772 5.890888 13 47 0 -6.438836 0.731826 3.868229 14 47 0 -7.684851 0.984816 1.411753 15 47 0 -9.054195 -0.495329 3.319186 16 47 0 -10.957771 -1.945567 4.529785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408982 0.000000 3 C 2.423902 1.407375 0.000000 4 C 2.756473 2.419412 1.408853 0.000000 5 C 2.323361 2.759135 2.425892 1.408333 0.000000 6 N 1.360740 2.437671 2.835320 2.434729 1.358869 7 H 3.416768 2.171350 1.088083 2.180661 3.423113 8 H 1.087476 2.176755 3.418676 3.843409 3.290343 9 H 2.170415 1.085792 2.174232 3.414210 3.844280 10 H 3.842526 3.415165 2.176842 1.086733 2.169024 11 H 3.291947 3.847021 3.421371 2.176992 1.088387 12 Ag 6.508580 5.151411 4.252579 5.081971 6.455994 13 Ag 5.788495 4.411368 4.274894 5.586418 6.692537 14 Ag 5.721909 4.699993 5.351622 6.752467 7.437449 15 Ag 7.544136 6.358389 6.621056 7.975873 8.898475 16 Ag 9.924200 8.766958 8.918589 10.186419 11.150362 6 7 8 9 10 6 N 0.000000 7 H 3.923391 0.000000 8 H 2.079787 4.330857 0.000000 9 H 3.408632 2.515037 2.515085 0.000000 10 H 3.405656 2.530078 4.928984 4.331683 0.000000 11 H 2.079507 4.339641 4.152626 4.931718 2.513042 12 Ag 7.083307 3.168674 7.310825 5.019345 4.891083 13 Ag 6.803514 3.429896 6.247894 3.733692 5.914031 14 Ag 7.024655 4.990346 5.683876 3.641054 7.439355 15 Ag 8.735512 5.965868 7.684039 5.439270 8.432162 16 Ag 11.055688 8.207808 10.066578 7.917874 10.529393 11 12 13 14 15 11 H 0.000000 12 Ag 7.226245 0.000000 13 Ag 7.693892 2.685768 0.000000 14 Ag 8.523486 5.394771 2.766014 0.000000 15 Ag 9.942295 5.261648 2.940656 2.775650 0.000000 16 Ag 12.146397 7.024115 5.294040 5.387139 2.681854 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2415587 0.0864542 0.0722415 Leave Link 202 at Mon Jun 2 17:25:48 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.9216250470 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 17:25:48 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12797. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 17:26:00 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 17:26:00 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= 7577.57824648621 Leave Link 401 at Mon Jun 2 17:26:28 2008, MaxMem= 62914560 cpu: 27.4 (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= 187115 LGW= 187114. 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= -977.304475249556 Grad=2.514D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773044752496D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773048625277D+02 DE=-3.87D-04 ILin= 3 X=4.243D-01 Y=-9.773049868625D+02 DE=-5.12D-04 ILin= 4 X=6.000D-01 Y=-9.773051266163D+02 DE=-6.51D-04 ILin= 5 X=8.485D-01 Y=-9.773052520923D+02 DE=-7.77D-04 ILin= 6 X=1.200D+00 Y=-9.773052852089D+02 DE=-8.10D-04 ILin= 7 X=1.697D+00 Y=-9.773050433808D+02 DE=-5.68D-04 An expanding polynomial of degree 7 produced 1.0931 Iteration 2 EE= -977.305293030516 Delta-E= -0.000817780960 Grad=2.877D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.77D-05 Max=1.75D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.54D-05 Max=1.12D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-05 Max=4.37D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-05 Max=2.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.77D-06 Max=2.02D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.67D-06 Max=1.30D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=6.78D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=5.18D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-06 Max=2.23D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.70D-07 Max=7.09D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-07 Max=5.00D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.26D-08 Max=2.48D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.84D-08 Max=5.80D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-08 Max=3.50D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.78D-09 Max=1.48D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.27D-09 Max=9.27D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 40.05 degrees. ILin= 1 X=0.000D+00 Y=-9.773052930305D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053002830D+02 DE=-7.25D-06 ILin= 3 X=1.414D+00 Y=-9.773052990399D+02 DE=-6.01D-06 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.305300282966 Delta-E= -0.000007252449 Grad=1.286D-05 QCNR: CnvC1=1.29D-10 CnvC2=1.29D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.99D-08 Max=7.81D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.78D-08 Max=7.22D-07 LinEq1: Iter= 2 NonCon= 1 RMS=7.13D-09 Max=2.23D-07 LinEq1: Iter= 3 NonCon= 1 RMS=5.45D-09 Max=1.74D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.31D-09 Max=1.13D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-09 Max=7.27D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.05D-09 Max=4.79D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.59D-10 Max=1.92D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-10 Max=1.20D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.88D-10 Max=5.35D-09 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-11 Max=1.80D-09 LinEq1: Iter= 11 NonCon= 0 RMS=4.98D-11 Max=1.13D-09 Linear equations converged to 1.286D-10 1.286D-09 after 11 iterations. Angle between quadratic step and gradient= 58.94 degrees. ILin= 1 X=0.000D+00 Y=-9.773053002830D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053002830D+02 DE=-2.34D-11 Iteration 4 EE= -977.305300282989 Delta-E= -0.000000000023 Grad=1.451D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305300283 a.u. after 4 cycles Convg = 0.1451D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 17:45:12 2008, MaxMem= 62914560 cpu: 1119.3 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12797. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 17:45:28 2008, MaxMem= 62914560 cpu: 15.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 17:45:29 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 Mon Jun 2 17:47:01 2008, MaxMem= 62914560 cpu: 91.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34347514D+01 4.70776188D-01-6.83006808D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633413 0.000200974 0.000473777 2 6 0.000492534 -0.000061161 -0.001781403 3 6 0.000549645 -0.000704357 0.000567405 4 6 -0.000133762 0.000297021 -0.000069878 5 6 0.000345308 0.000431352 0.000291416 6 7 -0.000915414 -0.000275292 0.000024639 7 1 -0.000023729 0.000272912 0.000048874 8 1 -0.000104027 -0.000001335 -0.000109868 9 1 -0.000688891 0.000057192 0.000395686 10 1 -0.000061420 -0.000072332 0.000091768 11 1 -0.000097602 -0.000156363 -0.000095034 12 47 0.000077405 0.000013076 0.000090299 13 47 -0.000235966 -0.000010617 0.000199098 14 47 0.000268890 0.000068278 -0.000145335 15 47 -0.000141494 -0.000076518 -0.000068980 16 47 0.000035111 0.000017169 0.000087537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781403 RMS 0.000399593 Leave Link 716 at Mon Jun 2 17:47:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000747382 RMS 0.000222135 Search for a local minimum. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 69 70 Trust test= 1.18D+00 RLast= 2.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00089 0.00189 0.00233 0.00334 Eigenvalues --- 0.00803 0.01254 0.01744 0.01849 0.01977 Eigenvalues --- 0.02148 0.02182 0.02250 0.02999 0.03320 Eigenvalues --- 0.04408 0.04666 0.04875 0.06170 0.07486 Eigenvalues --- 0.08539 0.09540 0.12001 0.15739 0.16025 Eigenvalues --- 0.16399 0.17046 0.19210 0.22101 0.25952 Eigenvalues --- 0.26520 0.35152 0.35191 0.35287 0.35352 Eigenvalues --- 0.37081 0.39078 0.42025 0.43606 0.45175 Eigenvalues --- 0.59287 0.634541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.31888013D-05. Quartic linear search produced a step of 0.28294. Iteration 1 RMS(Cart)= 0.04941870 RMS(Int)= 0.00051471 Iteration 2 RMS(Cart)= 0.00128131 RMS(Int)= 0.00010798 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00010798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66259 -0.00047 0.00048 -0.00067 -0.00016 2.66243 R2 2.57143 -0.00059 -0.00067 -0.00127 -0.00194 2.56948 R3 2.05503 0.00014 0.00006 0.00036 0.00042 2.05545 R4 2.65955 0.00075 -0.00033 0.00131 0.00097 2.66053 R5 2.05185 0.00058 0.00010 0.00114 0.00118 2.05303 R6 2.66235 -0.00028 0.00036 -0.00051 -0.00015 2.66219 R7 2.05618 0.00010 0.00002 0.00032 0.00034 2.05652 R8 2.66136 -0.00008 -0.00051 0.00001 -0.00048 2.66088 R9 2.05363 0.00005 0.00002 0.00007 0.00010 2.05373 R10 2.56789 0.00026 0.00070 0.00049 0.00120 2.56909 R11 2.05675 -0.00008 -0.00006 -0.00025 -0.00031 2.05645 R12 9.48519 0.00010 0.03991 0.12563 0.16561 9.65080 R13 7.05566 0.00004 0.03940 0.08281 0.12216 7.17782 R14 5.07537 0.00004 0.00089 -0.00094 -0.00012 5.07525 R15 5.22701 -0.00003 -0.00040 -0.00074 -0.00115 5.22586 R16 5.55703 -0.00002 0.00090 0.00155 0.00249 5.55953 R17 5.24522 0.00020 0.00104 0.00010 0.00109 5.24631 R18 5.06797 0.00001 0.00125 0.00047 0.00172 5.06969 A1 2.15204 -0.00006 0.00006 -0.00019 -0.00016 2.15188 A2 2.10885 -0.00002 -0.00037 -0.00001 -0.00037 2.10848 A3 2.02230 0.00008 0.00031 0.00020 0.00052 2.02282 A4 2.07310 -0.00009 0.00005 -0.00001 0.00008 2.07317 A5 2.10070 0.00039 -0.00093 0.00087 -0.00019 2.10050 A6 2.10939 -0.00030 0.00087 -0.00085 0.00012 2.10951 A7 2.06700 0.00011 -0.00011 0.00009 -0.00004 2.06697 A8 2.10149 -0.00007 0.00111 0.00082 0.00195 2.10344 A9 2.11468 -0.00004 -0.00100 -0.00092 -0.00191 2.11277 A10 2.07488 -0.00017 0.00006 -0.00032 -0.00026 2.07462 A11 2.11021 0.00000 -0.00036 -0.00056 -0.00093 2.10928 A12 2.09809 0.00017 0.00029 0.00090 0.00119 2.09928 A13 2.15093 -0.00013 0.00001 -0.00017 -0.00015 2.15078 A14 2.10896 0.00017 0.00023 0.00090 0.00112 2.11007 A15 2.02329 -0.00005 -0.00024 -0.00072 -0.00096 2.02233 A16 2.04840 0.00034 -0.00008 0.00062 0.00053 2.04894 A17 2.13574 0.00055 -0.00497 -0.02878 -0.03356 2.10218 A18 1.15547 -0.00062 0.00081 -0.02780 -0.02698 1.12849 A19 1.89513 -0.00014 -0.00071 -0.01461 -0.01519 1.87993 A20 2.85207 -0.00018 0.00043 0.00209 0.00224 2.85431 A21 2.41668 0.00010 -0.00042 -0.00278 -0.00353 2.41316 A22 2.45382 -0.00020 -0.00273 0.00061 -0.00226 2.45156 A23 2.82004 0.00025 0.00283 0.00070 0.00340 2.82343 A24 2.77398 -0.00016 -0.00059 -0.02048 -0.02126 2.75272 A25 6.21682 0.00015 0.00606 0.04792 0.05357 6.27039 D1 -0.00107 0.00007 0.00060 0.00049 0.00105 -0.00003 D2 3.13835 0.00006 -0.00032 0.00374 0.00347 -3.14136 D3 -3.14071 -0.00004 0.00065 -0.00145 -0.00084 -3.14155 D4 -0.00129 -0.00004 -0.00027 0.00180 0.00159 0.00030 D5 0.00513 -0.00018 -0.00065 -0.00228 -0.00291 0.00222 D6 -3.13833 -0.00008 -0.00070 -0.00043 -0.00111 -3.13944 D7 -0.00388 0.00008 -0.00046 0.00221 0.00179 -0.00209 D8 3.14107 -0.00011 -0.00036 0.00209 0.00177 -3.14035 D9 3.13990 0.00009 0.00046 -0.00107 -0.00065 3.13924 D10 0.00166 -0.00011 0.00056 -0.00118 -0.00067 0.00098 D11 -3.13445 -0.00001 -0.00917 -0.01355 -0.02302 3.12572 D12 0.00493 -0.00001 -0.01011 -0.01023 -0.02054 -0.01561 D13 0.00463 -0.00012 0.00041 -0.00303 -0.00264 0.00199 D14 -3.14099 -0.00002 0.00058 0.00098 0.00154 -3.13945 D15 -3.14035 0.00008 0.00031 -0.00291 -0.00261 3.14023 D16 -0.00278 0.00017 0.00048 0.00110 0.00157 -0.00121 D17 -0.00052 0.00000 -0.00049 0.00126 0.00077 0.00025 D18 3.13583 0.00017 0.00071 0.00390 0.00462 3.14045 D19 -3.13811 -0.00009 -0.00065 -0.00271 -0.00338 -3.14149 D20 -0.00177 0.00008 0.00055 -0.00007 0.00048 -0.00129 D21 -0.00432 0.00014 0.00059 0.00138 0.00198 -0.00234 D22 -3.14090 -0.00002 -0.00056 -0.00114 -0.00170 3.14059 D23 3.02495 0.00017 0.00624 -0.03012 -0.02390 3.00106 D24 -2.54674 -0.00025 0.00807 -0.04320 -0.03537 -2.58210 D25 2.38911 -0.00001 0.00356 0.00676 0.01013 2.39924 D26 0.04283 0.00007 0.00212 0.00617 0.00847 0.05130 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.205001 0.001800 NO RMS Displacement 0.050263 0.001200 NO Predicted change in Energy=-2.340234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 17:47:05 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 -2.292291 -0.341950 -0.064585 2 6 0 -3.118284 -0.084783 1.047435 3 6 0 -2.533307 -0.022982 2.326551 4 6 0 -1.143513 -0.224226 2.438862 5 6 0 -0.396583 -0.475835 1.272040 6 7 0 -0.949825 -0.535208 0.031617 7 1 0 -3.144982 0.172771 3.205103 8 1 0 -2.709493 -0.396699 -1.067595 9 1 0 -4.186581 0.062241 0.915416 10 1 0 -0.651430 -0.187083 3.407147 11 1 0 0.678855 -0.634976 1.320423 12 47 0 -4.672267 0.786290 5.947428 13 47 0 -6.426213 0.704773 3.915177 14 47 0 -7.641483 0.991400 1.447702 15 47 0 -9.059819 -0.470642 3.334023 16 47 0 -10.989207 -1.911206 4.517007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408895 0.000000 3 C 2.424327 1.407891 0.000000 4 C 2.756953 2.419758 1.408772 0.000000 5 C 2.323403 2.758808 2.425419 1.408078 0.000000 6 N 1.359712 2.436592 2.834874 2.434964 1.359505 7 H 3.418022 2.173149 1.088264 2.179589 3.422151 8 H 1.087697 2.176638 3.419201 3.844122 3.290852 9 H 2.170739 1.086418 2.175289 3.415145 3.844580 10 H 3.843088 3.415270 2.176252 1.086785 2.169563 11 H 3.291173 3.846492 3.421230 2.177303 1.088225 12 Ag 6.563651 5.213786 4.282619 5.077725 6.460162 13 Ag 5.832962 4.448566 4.267093 5.563225 6.688531 14 Ag 5.716528 4.666660 5.281555 6.684591 7.394066 15 Ag 7.574070 6.378026 6.618970 7.970567 8.905249 16 Ag 9.954391 8.793474 8.936763 10.203052 11.171114 6 7 8 9 10 6 N 0.000000 7 H 3.923131 0.000000 8 H 2.079394 4.332423 0.000000 9 H 3.408025 2.517899 2.514905 0.000000 10 H 3.406528 2.527472 4.929794 4.332226 0.000000 11 H 2.079321 4.338917 4.152145 4.931796 2.514892 12 Ag 7.113350 3.198337 7.379871 5.106984 4.854649 13 Ag 6.827182 3.399076 6.313103 3.798338 5.865290 14 Ag 7.008146 4.896646 5.707720 3.617045 7.354528 15 Ag 8.756829 5.951126 7.726988 5.466449 8.413486 16 Ag 11.081574 8.221674 10.101246 7.946173 10.539166 11 12 13 14 15 11 H 0.000000 12 Ag 7.215517 0.000000 13 Ag 7.681776 2.685706 0.000000 14 Ag 8.478758 5.394984 2.765406 0.000000 15 Ag 9.946023 5.259314 2.941976 2.776229 0.000000 16 Ag 12.165138 7.016147 5.294002 5.390084 2.682762 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2420940 0.0866050 0.0719444 Leave Link 202 at Mon Jun 2 17:47:07 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.6089029220 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 17:47:08 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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 17:47:18 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 17:47:18 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= 7577.82808557723 Leave Link 401 at Mon Jun 2 17:47:47 2008, MaxMem= 62914560 cpu: 27.4 (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= 187115 LGW= 187114. 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= -977.303699538235 Grad=3.496D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773036995382D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773044637592D+02 DE=-7.64D-04 ILin= 3 X=4.243D-01 Y=-9.773047093947D+02 DE=-1.01D-03 ILin= 4 X=6.000D-01 Y=-9.773049858530D+02 DE=-1.29D-03 ILin= 5 X=8.485D-01 Y=-9.773052349678D+02 DE=-1.54D-03 ILin= 6 X=1.200D+00 Y=-9.773053035344D+02 DE=-1.60D-03 ILin= 7 X=1.697D+00 Y=-9.773048330025D+02 DE=-1.13D-03 An expanding polynomial of degree 7 produced 1.0968 Iteration 2 EE= -977.305317875922 Delta-E= -0.001618337687 Grad=3.776D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.90D-05 Max=2.43D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.06D-05 Max=1.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-05 Max=6.57D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-05 Max=3.29D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-06 Max=2.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.69D-06 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=7.97D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-06 Max=5.44D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-06 Max=2.91D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.98D-07 Max=1.51D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-07 Max=6.98D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-07 Max=3.25D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.59D-08 Max=8.60D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.11D-08 Max=3.41D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.08D-08 Max=1.95D-07 LinEq1: Iter= 15 NonCon= 0 RMS=5.24D-09 Max=1.01D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.81 degrees. ILin= 1 X=0.000D+00 Y=-9.773053178759D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053309451D+02 DE=-1.31D-05 ILin= 3 X=1.414D+00 Y=-9.773053287013D+02 DE=-1.08D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -977.305330945066 Delta-E= -0.000013069143 Grad=1.101D-05 QCNR: CnvC1=1.10D-10 CnvC2=1.10D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.32D-08 Max=1.32D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.52D-08 Max=9.54D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.30D-08 Max=3.65D-07 LinEq1: Iter= 3 NonCon= 1 RMS=7.99D-09 Max=1.53D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.48D-09 Max=1.26D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-09 Max=8.96D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.65D-09 Max=6.05D-08 LinEq1: Iter= 7 NonCon= 1 RMS=9.51D-10 Max=2.97D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-10 Max=1.43D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-10 Max=4.38D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-10 Max=2.44D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.10D-11 Max=1.18D-09 LinEq1: Iter= 12 NonCon= 0 RMS=1.92D-11 Max=5.51D-10 Linear equations converged to 1.101D-10 1.101D-09 after 12 iterations. Angle between quadratic step and gradient= 69.23 degrees. ILin= 1 X=0.000D+00 Y=-9.773053309451D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053309451D+02 DE=-2.66D-11 Iteration 4 EE= -977.305330945092 Delta-E= -0.000000000027 Grad=1.616D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305330945 a.u. after 4 cycles Convg = 0.1616D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 18:06:57 2008, MaxMem= 62914560 cpu: 1145.7 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 18:07:13 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 18:07:13 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 Mon Jun 2 18:08:46 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34276277D+01 5.17038052D-01-6.88285183D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043477 0.000171584 0.000338279 2 6 0.000061393 -0.000052580 -0.001222300 3 6 0.000243325 -0.000367951 0.000306825 4 6 -0.000143943 0.000080297 0.000006402 5 6 0.000166499 0.000124776 -0.000253606 6 7 0.000051911 -0.000117255 0.000361113 7 1 -0.000082250 0.000117929 -0.000104980 8 1 -0.000038364 -0.000001745 -0.000008336 9 1 -0.000268890 0.000064101 0.000487049 10 1 -0.000004160 -0.000004034 0.000000684 11 1 0.000001346 -0.000040505 -0.000009630 12 47 0.000100546 0.000064187 0.000076351 13 47 -0.000196980 -0.000101950 0.000182889 14 47 0.000206370 0.000104138 -0.000152309 15 47 -0.000145061 -0.000137209 -0.000060803 16 47 0.000091736 0.000096216 0.000052371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222300 RMS 0.000241896 Leave Link 716 at Mon Jun 2 18:08:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452055 RMS 0.000140439 Search for a local minimum. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 69 70 71 Trust test= 1.31D+00 RLast= 2.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00091 0.00188 0.00223 0.00382 Eigenvalues --- 0.00817 0.01171 0.01755 0.01855 0.01984 Eigenvalues --- 0.02171 0.02180 0.02259 0.03008 0.03214 Eigenvalues --- 0.04295 0.04611 0.04885 0.05928 0.07475 Eigenvalues --- 0.08559 0.09728 0.12254 0.15501 0.16032 Eigenvalues --- 0.16446 0.17049 0.18802 0.22002 0.25707 Eigenvalues --- 0.26300 0.35155 0.35196 0.35284 0.35358 Eigenvalues --- 0.37003 0.39448 0.42168 0.43659 0.45018 Eigenvalues --- 0.59262 0.649751000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72183049D-05. Quartic linear search produced a step of 0.41669. Iteration 1 RMS(Cart)= 0.07177799 RMS(Int)= 0.00123265 Iteration 2 RMS(Cart)= 0.00218337 RMS(Int)= 0.00015002 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00015002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66243 -0.00030 -0.00007 -0.00041 -0.00050 2.66193 R2 2.56948 0.00014 -0.00081 -0.00122 -0.00203 2.56746 R3 2.05545 0.00002 0.00017 0.00023 0.00040 2.05585 R4 2.66053 0.00022 0.00041 0.00027 0.00069 2.66121 R5 2.05303 0.00010 0.00049 0.00152 0.00205 2.05509 R6 2.66219 -0.00007 -0.00006 0.00000 -0.00007 2.66213 R7 2.05652 -0.00002 0.00014 0.00012 0.00026 2.05679 R8 2.66088 0.00005 -0.00020 -0.00041 -0.00062 2.66026 R9 2.05373 0.00000 0.00004 0.00007 0.00011 2.05384 R10 2.56909 -0.00019 0.00050 0.00031 0.00080 2.56989 R11 2.05645 0.00001 -0.00013 -0.00020 -0.00032 2.05612 R12 9.65080 0.00010 0.06901 0.11158 0.18051 9.83131 R13 7.17782 -0.00004 0.05090 0.02918 0.08014 7.25796 R14 5.07525 0.00004 -0.00005 0.00246 0.00248 5.07773 R15 5.22586 0.00002 -0.00048 -0.00039 -0.00090 5.22495 R16 5.55953 -0.00006 0.00104 0.00236 0.00339 5.56291 R17 5.24631 0.00017 0.00046 0.00336 0.00386 5.25017 R18 5.06969 -0.00009 0.00072 0.00086 0.00158 5.07127 A1 2.15188 -0.00002 -0.00006 0.00064 0.00059 2.15248 A2 2.10848 -0.00002 -0.00015 -0.00071 -0.00088 2.10760 A3 2.02282 0.00004 0.00022 0.00008 0.00028 2.02311 A4 2.07317 -0.00012 0.00003 -0.00082 -0.00082 2.07236 A5 2.10050 0.00045 -0.00008 0.00392 0.00395 2.10445 A6 2.10951 -0.00033 0.00005 -0.00311 -0.00313 2.10637 A7 2.06697 0.00011 -0.00002 0.00038 0.00038 2.06735 A8 2.10344 -0.00019 0.00081 0.00038 0.00118 2.10462 A9 2.11277 0.00008 -0.00080 -0.00075 -0.00156 2.11122 A10 2.07462 -0.00002 -0.00011 0.00000 -0.00010 2.07452 A11 2.10928 0.00000 -0.00039 -0.00081 -0.00120 2.10809 A12 2.09928 0.00002 0.00050 0.00080 0.00130 2.10058 A13 2.15078 -0.00014 -0.00006 -0.00051 -0.00059 2.15020 A14 2.11007 0.00008 0.00047 0.00109 0.00156 2.11163 A15 2.02233 0.00006 -0.00040 -0.00058 -0.00098 2.02135 A16 2.04894 0.00019 0.00022 0.00031 0.00053 2.04947 A17 2.10218 0.00040 -0.01398 -0.01215 -0.02629 2.07588 A18 1.12849 -0.00034 -0.01124 -0.02024 -0.03140 1.09709 A19 1.87993 -0.00013 -0.00633 0.00074 -0.00593 1.87401 A20 2.85431 -0.00026 0.00093 0.00086 0.00187 2.85618 A21 2.41316 0.00020 -0.00147 0.00000 -0.00186 2.41130 A22 2.45156 -0.00022 -0.00094 -0.00383 -0.00485 2.44671 A23 2.82343 0.00023 0.00142 0.00411 0.00545 2.82888 A24 2.75272 -0.00021 -0.00886 -0.00860 -0.01731 2.73541 A25 6.27039 -0.00007 0.02232 -0.01286 0.00877 6.27916 D1 -0.00003 -0.00001 0.00044 0.00207 0.00243 0.00240 D2 -3.14136 0.00000 0.00145 -0.00001 0.00152 -3.13985 D3 -3.14155 -0.00003 -0.00035 0.00107 0.00066 -3.14089 D4 0.00030 -0.00002 0.00066 -0.00100 -0.00026 0.00004 D5 0.00222 -0.00005 -0.00121 -0.00346 -0.00464 -0.00242 D6 -3.13944 -0.00004 -0.00046 -0.00251 -0.00295 3.14080 D7 -0.00209 0.00007 0.00074 -0.00001 0.00081 -0.00128 D8 -3.14035 -0.00004 0.00074 -0.00412 -0.00332 3.13951 D9 3.13924 0.00006 -0.00027 0.00208 0.00173 3.14097 D10 0.00098 -0.00005 -0.00028 -0.00203 -0.00241 -0.00142 D11 3.12572 0.00002 -0.00959 0.03312 0.02304 -3.13443 D12 -0.01561 0.00003 -0.00856 0.03100 0.02210 0.00649 D13 0.00199 -0.00005 -0.00110 -0.00050 -0.00162 0.00037 D14 -3.13945 -0.00005 0.00064 -0.00041 0.00022 -3.13924 D15 3.14023 0.00005 -0.00109 0.00364 0.00253 -3.14043 D16 -0.00121 0.00006 0.00065 0.00373 0.00437 0.00316 D17 0.00025 -0.00002 0.00032 -0.00099 -0.00069 -0.00044 D18 3.14045 0.00004 0.00193 0.00197 0.00390 -3.13884 D19 -3.14149 -0.00002 -0.00141 -0.00108 -0.00252 3.13918 D20 -0.00129 0.00003 0.00020 0.00187 0.00207 0.00077 D21 -0.00234 0.00007 0.00083 0.00291 0.00375 0.00142 D22 3.14059 0.00002 -0.00071 0.00009 -0.00062 3.13997 D23 3.00106 0.00003 -0.00996 -0.04643 -0.05632 2.94474 D24 -2.58210 -0.00012 -0.01474 -0.06793 -0.08315 -2.66526 D25 2.39924 0.00015 0.00422 0.04975 0.05386 2.45310 D26 0.05130 0.00001 0.00353 -0.00137 0.00227 0.05356 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.270970 0.001800 NO RMS Displacement 0.072521 0.001200 NO Predicted change in Energy=-2.278731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 18:08:50 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 -2.271770 -0.360447 -0.082022 2 6 0 -3.117220 -0.128513 1.020548 3 6 0 -2.545982 -0.037937 2.304551 4 6 0 -1.150615 -0.185241 2.430222 5 6 0 -0.384626 -0.415890 1.271854 6 7 0 -0.925296 -0.505266 0.027229 7 1 0 -3.170875 0.142505 3.177232 8 1 0 -2.677948 -0.435577 -1.088461 9 1 0 -4.190455 -0.020967 0.881730 10 1 0 -0.670236 -0.124371 3.403237 11 1 0 0.695104 -0.537344 1.329238 12 47 0 -4.683645 0.677422 6.013500 13 47 0 -6.405079 0.632964 3.950794 14 47 0 -7.574123 0.937830 1.463785 15 47 0 -9.079737 -0.439470 3.349248 16 47 0 -11.083923 -1.767815 4.541068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408631 0.000000 3 C 2.423826 1.408254 0.000000 4 C 2.756638 2.420317 1.408737 0.000000 5 C 2.323223 2.759132 2.425030 1.407748 0.000000 6 N 1.358639 2.435807 2.833939 2.434657 1.359927 7 H 3.418199 2.174308 1.088404 2.178737 3.421323 8 H 1.087909 2.176045 3.418781 3.844027 3.291018 9 H 2.173802 1.087506 2.174626 3.415471 3.846101 10 H 3.842873 3.415399 2.175547 1.086843 2.170103 11 H 3.290180 3.846589 3.421298 2.177802 1.088054 12 Ag 6.636995 5.294600 4.340236 5.105524 6.493081 13 Ag 5.859583 4.469474 4.248865 5.530912 6.672530 14 Ag 5.673622 4.604077 5.190492 6.592173 7.318351 15 Ag 7.624190 6.408677 6.628919 7.986252 8.939859 16 Ag 10.050258 8.862828 8.993939 10.277686 11.269003 6 7 8 9 10 6 N 0.000000 7 H 3.922340 0.000000 8 H 2.078801 4.332816 0.000000 9 H 3.409689 2.517061 2.518180 0.000000 10 H 3.406987 2.524975 4.929818 4.331354 0.000000 11 H 2.078930 4.338556 4.151278 4.933112 2.517175 12 Ag 7.166546 3.258685 7.463206 5.202505 4.854256 13 Ag 6.835053 3.361402 6.358253 3.840748 5.810490 14 Ag 6.953640 4.791350 5.689704 3.564728 7.249372 15 Ag 8.805398 5.939944 7.789491 5.492620 8.415575 16 Ag 11.187782 8.253830 10.204258 7.997634 10.603794 11 12 13 14 15 11 H 0.000000 12 Ag 7.235255 0.000000 13 Ag 7.658640 2.687018 0.000000 14 Ag 8.400854 5.396534 2.764927 0.000000 15 Ag 9.981860 5.260353 2.943768 2.778272 0.000000 16 Ag 12.270917 7.007911 5.291857 5.395265 2.683598 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2464710 0.0866730 0.0709844 Leave Link 202 at Mon Jun 2 18:08:52 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.0658967222 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 18:08:53 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12785. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 18:09:03 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 18:09:03 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= 7578.34099731883 Leave Link 401 at Mon Jun 2 18:09:31 2008, MaxMem= 62914560 cpu: 27.4 (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= 187115 LGW= 187114. 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= -977.302332939284 Grad=4.577D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773023329393D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773037400474D+02 DE=-1.41D-03 ILin= 3 X=4.243D-01 Y=-9.773041936200D+02 DE=-1.86D-03 ILin= 4 X=6.000D-01 Y=-9.773047057795D+02 DE=-2.37D-03 ILin= 5 X=8.485D-01 Y=-9.773051714792D+02 DE=-2.84D-03 ILin= 6 X=1.200D+00 Y=-9.773053128272D+02 DE=-2.98D-03 ILin= 7 X=1.697D+00 Y=-9.773044781992D+02 DE=-2.15D-03 An expanding polynomial of degree 7 produced 1.1062 Iteration 2 EE= -977.305334389297 Delta-E= -0.003001450013 Grad=4.440D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=7.94D-05 Max=2.38D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.45D-05 Max=1.89D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-05 Max=9.90D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-05 Max=5.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.98D-06 Max=2.19D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.68D-06 Max=1.08D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-06 Max=9.15D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-06 Max=5.87D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.41D-06 Max=3.71D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.07D-07 Max=1.09D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-07 Max=8.68D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-07 Max=3.29D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.38D-08 Max=1.06D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.07D-08 Max=5.72D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.71D-09 Max=2.16D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.93D-09 Max=1.18D-07 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 39.08 degrees. ILin= 1 X=0.000D+00 Y=-9.773053343893D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053554076D+02 DE=-2.10D-05 ILin= 3 X=1.414D+00 Y=-9.773053518021D+02 DE=-1.74D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.305355407574 Delta-E= -0.000021018277 Grad=1.075D-05 QCNR: CnvC1=1.08D-10 CnvC2=1.08D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.66D-08 Max=1.74D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.17D-08 Max=1.44D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-08 Max=8.14D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-08 Max=4.74D-07 LinEq1: Iter= 4 NonCon= 1 RMS=6.66D-09 Max=1.71D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-09 Max=1.73D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.39D-09 Max=7.79D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-09 Max=3.49D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-10 Max=1.37D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.45D-10 Max=1.16D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.96D-10 Max=5.46D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-10 Max=3.17D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-11 Max=1.31D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.10D-11 Max=6.56D-10 Linear equations converged to 1.075D-10 1.075D-09 after 13 iterations. Angle between quadratic step and gradient= 68.28 degrees. ILin= 1 X=0.000D+00 Y=-9.773053554076D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053554076D+02 DE=-3.39D-11 Iteration 4 EE= -977.305355407608 Delta-E= -0.000000000034 Grad=1.749D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305355408 a.u. after 4 cycles Convg = 0.1749D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 18:29:12 2008, MaxMem= 62914560 cpu: 1175.7 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12785. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 18:29:29 2008, MaxMem= 62914560 cpu: 16.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 18:29:29 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 Mon Jun 2 18:31:02 2008, MaxMem= 62914560 cpu: 91.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34537092D+01 5.03286504D-01-6.94531063D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045441 -0.000107237 -0.000205515 2 6 -0.000562006 0.000209807 -0.000270955 3 6 0.000091208 0.000004068 0.000212413 4 6 -0.000171043 0.000018274 0.000270022 5 6 0.000002299 -0.000420823 -0.000673374 6 7 0.000961480 0.000257918 0.000601083 7 1 -0.000092013 -0.000085571 -0.000199819 8 1 0.000035627 -0.000027750 0.000065701 9 1 0.000523226 -0.000006803 0.000199771 10 1 0.000073334 0.000068464 -0.000103705 11 1 0.000097277 0.000090874 0.000109802 12 47 0.000048886 0.000033834 -0.000146948 13 47 -0.000131790 -0.000089969 0.000334810 14 47 0.000115411 0.000007967 -0.000119445 15 47 -0.000214114 -0.000112693 -0.000028963 16 47 0.000267660 0.000159640 -0.000044877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045441 RMS 0.000305981 Leave Link 716 at Mon Jun 2 18:31:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000905992 RMS 0.000184309 Search for a local minimum. Step number 72 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 Trust test= 1.07D+00 RLast= 2.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00089 0.00166 0.00236 0.00371 Eigenvalues --- 0.00814 0.01176 0.01777 0.01853 0.01987 Eigenvalues --- 0.02174 0.02196 0.02281 0.02994 0.03455 Eigenvalues --- 0.04177 0.04735 0.04882 0.05665 0.07508 Eigenvalues --- 0.08566 0.10013 0.11925 0.15625 0.16044 Eigenvalues --- 0.16408 0.17069 0.18347 0.22009 0.25633 Eigenvalues --- 0.26306 0.35156 0.35220 0.35282 0.35355 Eigenvalues --- 0.37773 0.39965 0.42441 0.43751 0.46192 Eigenvalues --- 0.59224 0.682161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27345593D-05. Quartic linear search produced a step of 0.05716. Iteration 1 RMS(Cart)= 0.02443766 RMS(Int)= 0.00017598 Iteration 2 RMS(Cart)= 0.00025569 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66193 -0.00009 -0.00003 -0.00043 -0.00047 2.66146 R2 2.56746 0.00091 -0.00012 0.00110 0.00098 2.56844 R3 2.05585 -0.00007 0.00002 -0.00010 -0.00007 2.05578 R4 2.66121 0.00004 0.00004 0.00044 0.00048 2.66169 R5 2.05509 -0.00064 0.00012 -0.00072 -0.00059 2.05449 R6 2.66213 0.00007 0.00000 -0.00027 -0.00027 2.66185 R7 2.05679 -0.00012 0.00002 -0.00026 -0.00024 2.05654 R8 2.66026 0.00024 -0.00004 0.00050 0.00047 2.66072 R9 2.05384 -0.00006 0.00001 -0.00009 -0.00009 2.05375 R10 2.56989 -0.00040 0.00005 -0.00073 -0.00069 2.56920 R11 2.05612 0.00009 -0.00002 0.00010 0.00008 2.05621 R12 9.83131 -0.00007 0.01032 0.03866 0.04901 9.88032 R13 7.25796 0.00000 0.00458 0.03002 0.03457 7.29253 R14 5.07773 -0.00004 0.00014 -0.00112 -0.00100 5.07673 R15 5.22495 0.00008 -0.00005 0.00125 0.00119 5.22615 R16 5.56291 -0.00011 0.00019 -0.00141 -0.00121 5.56170 R17 5.25017 0.00005 0.00022 -0.00217 -0.00195 5.24822 R18 5.07127 -0.00030 0.00009 -0.00344 -0.00335 5.06791 A1 2.15248 -0.00019 0.00003 -0.00035 -0.00031 2.15217 A2 2.10760 0.00011 -0.00005 0.00048 0.00042 2.10803 A3 2.02311 0.00008 0.00002 -0.00013 -0.00011 2.02299 A4 2.07236 0.00002 -0.00005 -0.00013 -0.00019 2.07217 A5 2.10445 0.00013 0.00023 0.00084 0.00109 2.10554 A6 2.10637 -0.00015 -0.00018 -0.00071 -0.00091 2.10547 A7 2.06735 0.00009 0.00002 0.00034 0.00036 2.06771 A8 2.10462 -0.00024 0.00007 -0.00082 -0.00075 2.10387 A9 2.11122 0.00015 -0.00009 0.00048 0.00039 2.11160 A10 2.07452 0.00003 -0.00001 -0.00008 -0.00009 2.07443 A11 2.10809 0.00008 -0.00007 0.00036 0.00029 2.10837 A12 2.10058 -0.00012 0.00007 -0.00027 -0.00020 2.10038 A13 2.15020 -0.00006 -0.00003 -0.00023 -0.00027 2.14993 A14 2.11163 -0.00009 0.00009 -0.00021 -0.00012 2.11151 A15 2.02135 0.00015 -0.00006 0.00045 0.00039 2.02174 A16 2.04947 0.00011 0.00003 0.00046 0.00049 2.04996 A17 2.07588 -0.00008 -0.00150 -0.01000 -0.01154 2.06434 A18 1.09709 -0.00038 -0.00180 -0.01351 -0.01519 1.08190 A19 1.87401 -0.00014 -0.00034 -0.00301 -0.00337 1.87064 A20 2.85618 -0.00023 0.00011 -0.00061 -0.00068 2.85549 A21 2.41130 0.00019 -0.00011 -0.00001 -0.00021 2.41109 A22 2.44671 -0.00024 -0.00028 -0.00180 -0.00209 2.44462 A23 2.82888 0.00023 0.00031 0.00100 0.00130 2.83019 A24 2.73541 -0.00008 -0.00099 -0.00787 -0.00883 2.72659 A25 6.27916 -0.00005 0.00050 0.00580 0.00627 6.28543 D1 0.00240 -0.00009 0.00014 -0.00210 -0.00196 0.00044 D2 -3.13985 -0.00005 0.00009 0.00094 0.00104 -3.13881 D3 -3.14089 -0.00002 0.00004 -0.00191 -0.00187 3.14042 D4 0.00004 0.00001 -0.00001 0.00113 0.00112 0.00116 D5 -0.00242 0.00011 -0.00027 0.00160 0.00133 -0.00109 D6 3.14080 0.00004 -0.00017 0.00142 0.00125 -3.14114 D7 -0.00128 0.00004 0.00005 0.00190 0.00195 0.00067 D8 3.13951 0.00004 -0.00019 0.00210 0.00191 3.14143 D9 3.14097 0.00000 0.00010 -0.00114 -0.00104 3.13993 D10 -0.00142 0.00001 -0.00014 -0.00094 -0.00108 -0.00251 D11 -3.13443 0.00003 0.00132 0.00269 0.00399 -3.13044 D12 0.00649 0.00006 0.00126 0.00580 0.00704 0.01354 D13 0.00037 -0.00001 -0.00009 -0.00136 -0.00145 -0.00109 D14 -3.13924 -0.00006 0.00001 -0.00185 -0.00184 -3.14108 D15 -3.14043 -0.00002 0.00014 -0.00156 -0.00141 3.14135 D16 0.00316 -0.00006 0.00025 -0.00205 -0.00180 0.00136 D17 -0.00044 0.00003 -0.00004 0.00092 0.00088 0.00045 D18 -3.13884 -0.00009 0.00022 -0.00149 -0.00127 -3.14011 D19 3.13918 0.00008 -0.00014 0.00141 0.00127 3.14045 D20 0.00077 -0.00004 0.00012 -0.00100 -0.00088 -0.00011 D21 0.00142 -0.00008 0.00021 -0.00100 -0.00078 0.00064 D22 3.13997 0.00003 -0.00004 0.00130 0.00127 3.14124 D23 2.94474 0.00014 -0.00322 -0.00348 -0.00662 2.93812 D24 -2.66526 -0.00011 -0.00475 -0.01596 -0.02081 -2.68607 D25 2.45310 0.00003 0.00308 0.02346 0.02649 2.47959 D26 0.05356 0.00002 0.00013 0.02112 0.02130 0.07486 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.099912 0.001800 NO RMS Displacement 0.024580 0.001200 NO Predicted change in Energy=-6.600108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 18:31:06 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 -2.264466 -0.362424 -0.088553 2 6 0 -3.117798 -0.136484 1.008863 3 6 0 -2.554256 -0.040832 2.296172 4 6 0 -1.158435 -0.174844 2.429805 5 6 0 -0.383809 -0.399707 1.275752 6 7 0 -0.916834 -0.494572 0.028636 7 1 0 -3.186098 0.133460 3.164932 8 1 0 -2.664062 -0.443021 -1.097161 9 1 0 -4.191153 -0.039951 0.865426 10 1 0 -0.683806 -0.107983 3.405194 11 1 0 0.696848 -0.509764 1.339215 12 47 0 -4.678564 0.637510 6.026826 13 47 0 -6.397981 0.614691 3.962775 14 47 0 -7.547847 0.903445 1.464226 15 47 0 -9.080638 -0.432696 3.355875 16 47 0 -11.107524 -1.714944 4.555769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408385 0.000000 3 C 2.423698 1.408507 0.000000 4 C 2.756922 2.420672 1.408592 0.000000 5 C 2.323701 2.759567 2.425054 1.407995 0.000000 6 N 1.359157 2.435840 2.833504 2.434381 1.359563 7 H 3.417670 2.173975 1.088277 2.178733 3.421416 8 H 1.087870 2.176046 3.418848 3.844258 3.291222 9 H 2.173980 1.087191 2.174044 3.415093 3.846253 10 H 3.843110 3.415776 2.175551 1.086796 2.170167 11 H 3.290837 3.847076 3.421306 2.177988 1.088099 12 Ag 6.650233 5.311780 4.346334 5.098018 6.487947 13 Ag 5.869749 4.477662 4.240460 5.515995 6.664785 14 Ag 5.650457 4.573198 5.149733 6.551308 7.284035 15 Ag 7.637357 6.414956 6.623457 7.980312 8.942193 16 Ag 10.079619 8.883006 9.003712 10.289606 11.290989 6 7 8 9 10 6 N 0.000000 7 H 3.921776 0.000000 8 H 2.079154 4.332468 0.000000 9 H 3.409995 2.515539 2.519171 0.000000 10 H 3.406595 2.525368 4.929996 4.330881 0.000000 11 H 2.078897 4.338691 4.151638 4.933331 2.517122 12 Ag 7.170112 3.266797 7.481775 5.228439 4.835991 13 Ag 6.837461 3.344298 6.376821 3.859043 5.786618 14 Ag 6.927171 4.744484 5.676709 3.537789 7.204540 15 Ag 8.816010 5.924744 7.810382 5.501240 8.403252 16 Ag 11.217594 8.252274 10.240384 8.016260 10.609432 11 12 13 14 15 11 H 0.000000 12 Ag 7.223918 0.000000 13 Ag 7.647487 2.686489 0.000000 14 Ag 8.365870 5.396371 2.765559 0.000000 15 Ag 9.983590 5.259047 2.943127 2.777239 0.000000 16 Ag 12.293977 7.002112 5.287593 5.393042 2.681823 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2485576 0.0868233 0.0707484 Leave Link 202 at Mon Jun 2 18:31:08 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.5022010380 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 18:31:09 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 18:31:20 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 18:31:21 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= 7577.89797588480 Leave Link 401 at Mon Jun 2 18:31:49 2008, MaxMem= 62914560 cpu: 27.4 (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= 187115 LGW= 187114. 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= -977.305093721486 Grad=1.420D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773050937215D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773052204563D+02 DE=-1.27D-04 ILin= 3 X=4.243D-01 Y= NaN DE= NaN No minimum found in polynomial. ILin= 4 X=6.000D-01 Y=-9.773053067990D+02 DE=-2.13D-04 No minimum found in polynomial. ILin= 5 X=8.485D-01 Y=-9.773053477356D+02 DE=-2.54D-04 ILin= 6 X=1.200D+00 Y=-9.773053583048D+02 DE=-2.65D-04 ILin= 7 X=1.697D+00 Y=-9.773052786024D+02 DE=-1.85D-04 No minimum found in polynomial. ILin= 8 X=2.400D+00 Y=-9.773049765863D+02 DE= 1.17D-04 No minimum found in polynomial. ILin= 9 X=3.394D+00 Y=-9.773041708769D+02 DE= 9.23D-04 No minimum found in polynomial. ILin=10 X=4.800D+00 Y=-9.773022742968D+02 DE= 2.82D-03 No minimum found in polynomial. ILin=11 X=6.788D+00 Y=-9.772980781570D+02 DE= 7.02D-03 No minimum found in polynomial. ILin=12 X=9.600D+00 Y=-9.772891174173D+02 DE= 1.60D-02 No minimum found in polynomial. ILin=13 X=1.358D+01 Y=-9.772703984577D+02 DE= 3.47D-02 No minimum found in polynomial. ILin=14 X=1.920D+01 Y=-9.772318604552D+02 DE= 7.32D-02 No minimum found in polynomial. ILin=15 X=2.715D+01 Y=-9.771533451666D+02 DE= 1.52D-01 No minimum found in polynomial. ILin=16 X=3.840D+01 Y=-9.769947615720D+02 DE= 3.10D-01 No minimum found in polynomial. The polynomial fit failed. Using point 6. An expanding polynomial of degree 16 produced 1.2000 Iteration 2 EE= -977.305358304754 Delta-E= -0.000264583268 Grad=2.492D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.91D-05 Max=1.20D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.05D-05 Max=8.70D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.51D-05 Max=3.19D-04 LinEq1: Iter= 3 NonCon= 1 RMS=8.06D-06 Max=2.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.31D-06 Max=9.55D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-06 Max=4.99D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-06 Max=2.53D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.29D-07 Max=2.00D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.50D-07 Max=1.82D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=5.50D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-08 Max=3.02D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.83D-08 Max=1.24D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.66D-08 Max=3.38D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.22D-09 Max=1.41D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.53D-09 Max=7.25D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 36.69 degrees. ILin= 1 X=0.000D+00 Y=-9.773053583048D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053636795D+02 DE=-5.37D-06 ILin= 3 X=1.414D+00 Y=-9.773053627571D+02 DE=-4.45D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.305363679504 Delta-E= -0.000005374750 Grad=1.449D-05 QCNR: CnvC1=1.45D-10 CnvC2=1.45D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-08 Max=2.60D-07 LinEq1: Iter= 1 NonCon= 1 RMS=7.33D-09 Max=2.06D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-09 Max=1.37D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.92D-09 Max=6.87D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-09 Max=5.58D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-09 Max=3.42D-08 LinEq1: Iter= 6 NonCon= 1 RMS=5.31D-10 Max=1.29D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-10 Max=9.36D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-10 Max=5.97D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.94D-11 Max=2.93D-09 LinEq1: Iter= 10 NonCon= 1 RMS=4.98D-11 Max=2.16D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-11 Max=9.42D-10 Linear equations converged to 1.449D-10 1.449D-09 after 11 iterations. Angle between quadratic step and gradient= 51.65 degrees. ILin= 1 X=0.000D+00 Y=-9.773053636795D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053636795D+02 DE=-2.23D-11 Iteration 4 EE= -977.305363679526 Delta-E= -0.000000000022 Grad=1.311D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305363680 a.u. after 4 cycles Convg = 0.1311D-06 46 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 18:54:51 2008, MaxMem= 62914560 cpu: 1377.0 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 18:55:07 2008, MaxMem= 62914560 cpu: 14.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 18:55:08 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 Mon Jun 2 18:56:41 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34491376D+01 5.00176387D-01-6.96419499D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620055 -0.000066187 -0.000184623 2 6 -0.000293901 -0.000108610 0.000022200 3 6 0.000008078 0.000084049 0.000047447 4 6 -0.000091448 -0.000032790 0.000189354 5 6 -0.000073560 -0.000122682 -0.000448582 6 7 0.000584301 0.000128262 0.000292022 7 1 -0.000046552 -0.000025867 -0.000075414 8 1 0.000042890 0.000012757 0.000039121 9 1 0.000328798 0.000087093 0.000080474 10 1 0.000041964 0.000014784 -0.000050370 11 1 0.000061084 0.000027656 0.000097196 12 47 0.000054963 0.000069033 -0.000115311 13 47 -0.000126631 -0.000143548 0.000267625 14 47 0.000135920 0.000052177 -0.000135941 15 47 -0.000186650 -0.000036465 -0.000035679 16 47 0.000180798 0.000060339 0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620055 RMS 0.000184655 Leave Link 716 at Mon Jun 2 18:56:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000509988 RMS 0.000118057 Search for a local minimum. Step number 73 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 Trust test= 1.25D+00 RLast= 7.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00098 0.00228 0.00260 0.00332 Eigenvalues --- 0.00875 0.01178 0.01760 0.01896 0.02016 Eigenvalues --- 0.02170 0.02187 0.02243 0.02958 0.03401 Eigenvalues --- 0.04118 0.04668 0.04815 0.05305 0.07593 Eigenvalues --- 0.08517 0.09602 0.11635 0.15515 0.15844 Eigenvalues --- 0.16060 0.17036 0.17563 0.22018 0.25623 Eigenvalues --- 0.26272 0.35157 0.35208 0.35278 0.35364 Eigenvalues --- 0.37400 0.38234 0.41696 0.43469 0.45289 Eigenvalues --- 0.59000 0.649551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.98306285D-06. Quartic linear search produced a step of 0.29685. Iteration 1 RMS(Cart)= 0.02020101 RMS(Int)= 0.00006624 Iteration 2 RMS(Cart)= 0.00015661 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66146 0.00001 -0.00014 -0.00014 -0.00028 2.66118 R2 2.56844 0.00051 0.00029 0.00083 0.00112 2.56955 R3 2.05578 -0.00005 -0.00002 -0.00012 -0.00014 2.05564 R4 2.66169 -0.00003 0.00014 -0.00005 0.00009 2.66178 R5 2.05449 -0.00038 -0.00018 -0.00043 -0.00061 2.05389 R6 2.66185 0.00002 -0.00008 -0.00008 -0.00016 2.66169 R7 2.05654 -0.00004 -0.00007 -0.00010 -0.00017 2.05637 R8 2.66072 0.00015 0.00014 0.00024 0.00038 2.66111 R9 2.05375 -0.00002 -0.00003 -0.00004 -0.00007 2.05368 R10 2.56920 -0.00022 -0.00020 -0.00052 -0.00072 2.56848 R11 2.05621 0.00006 0.00003 0.00013 0.00015 2.05636 R12 9.88032 -0.00006 0.01455 0.02715 0.04171 9.92203 R13 7.29253 0.00000 0.01026 0.01012 0.02037 7.31291 R14 5.07673 -0.00002 -0.00030 -0.00003 -0.00034 5.07639 R15 5.22615 0.00007 0.00035 0.00151 0.00186 5.22801 R16 5.56170 -0.00009 -0.00036 0.00082 0.00047 5.56217 R17 5.24822 0.00010 -0.00058 0.00158 0.00100 5.24922 R18 5.06791 -0.00016 -0.00100 -0.00193 -0.00292 5.06499 A1 2.15217 -0.00012 -0.00009 -0.00008 -0.00017 2.15200 A2 2.10803 0.00009 0.00013 0.00018 0.00031 2.10833 A3 2.02299 0.00003 -0.00003 -0.00010 -0.00014 2.02286 A4 2.07217 0.00006 -0.00006 -0.00006 -0.00011 2.07206 A5 2.10554 0.00003 0.00032 0.00081 0.00113 2.10668 A6 2.10547 -0.00009 -0.00027 -0.00075 -0.00102 2.10445 A7 2.06771 0.00002 0.00011 0.00010 0.00021 2.06792 A8 2.10387 -0.00009 -0.00022 -0.00054 -0.00076 2.10311 A9 2.11160 0.00008 0.00011 0.00043 0.00055 2.11215 A10 2.07443 0.00001 -0.00003 0.00006 0.00003 2.07446 A11 2.10837 0.00005 0.00009 0.00020 0.00028 2.10866 A12 2.10038 -0.00006 -0.00006 -0.00025 -0.00031 2.10007 A13 2.14993 0.00003 -0.00008 -0.00004 -0.00012 2.14981 A14 2.11151 -0.00012 -0.00004 -0.00044 -0.00048 2.11103 A15 2.02174 0.00009 0.00012 0.00049 0.00060 2.02234 A16 2.04996 0.00000 0.00015 0.00002 0.00017 2.05013 A17 2.06434 -0.00008 -0.00343 -0.00882 -0.01224 2.05210 A18 1.08190 -0.00023 -0.00451 -0.00288 -0.00735 1.07455 A19 1.87064 -0.00013 -0.00100 -0.00652 -0.00752 1.86312 A20 2.85549 -0.00025 -0.00020 -0.00045 -0.00072 2.85477 A21 2.41109 0.00022 -0.00006 0.00069 0.00061 2.41170 A22 2.44462 -0.00025 -0.00062 -0.00336 -0.00399 2.44063 A23 2.83019 0.00024 0.00039 0.00313 0.00350 2.83369 A24 2.72659 -0.00001 -0.00262 -0.00753 -0.01015 2.71644 A25 0.00224 -0.00012 0.00186 -0.01561 -0.01369 -0.01145 D1 0.00044 -0.00005 -0.00058 -0.00064 -0.00121 -0.00077 D2 -3.13881 -0.00006 0.00031 -0.00111 -0.00081 -3.13962 D3 3.14042 0.00002 -0.00056 -0.00041 -0.00096 3.13945 D4 0.00116 0.00001 0.00033 -0.00088 -0.00056 0.00061 D5 -0.00109 0.00007 0.00040 0.00069 0.00108 -0.00001 D6 -3.14114 0.00000 0.00037 0.00047 0.00084 -3.14029 D7 0.00067 0.00000 0.00058 -0.00006 0.00051 0.00118 D8 3.14143 0.00001 0.00057 -0.00072 -0.00015 3.14127 D9 3.13993 0.00001 -0.00031 0.00041 0.00011 3.14003 D10 -0.00251 0.00002 -0.00032 -0.00024 -0.00056 -0.00306 D11 -3.13044 0.00001 0.00118 0.00414 0.00536 -3.12508 D12 0.01354 0.00000 0.00209 0.00366 0.00577 0.01931 D13 -0.00109 0.00003 -0.00043 0.00065 0.00022 -0.00086 D14 -3.14108 0.00000 -0.00055 -0.00062 -0.00117 3.14094 D15 3.14135 0.00001 -0.00042 0.00131 0.00089 -3.14094 D16 0.00136 -0.00002 -0.00053 0.00003 -0.00050 0.00086 D17 0.00045 -0.00001 0.00026 -0.00063 -0.00036 0.00008 D18 -3.14011 -0.00004 -0.00038 -0.00107 -0.00145 -3.14155 D19 3.14045 0.00002 0.00038 0.00065 0.00102 3.14147 D20 -0.00011 -0.00001 -0.00026 0.00020 -0.00006 -0.00017 D21 0.00064 -0.00004 -0.00023 -0.00004 -0.00028 0.00036 D22 3.14124 -0.00001 0.00038 0.00038 0.00076 -3.14119 D23 2.93812 0.00006 -0.00197 0.01362 0.01168 2.94980 D24 -2.68607 -0.00001 -0.00618 0.01863 0.01245 -2.67362 D25 2.47959 0.00002 0.00786 -0.00123 0.00663 2.48622 D26 0.07486 -0.00007 0.00632 -0.00081 0.00551 0.08037 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.056206 0.001800 NO RMS Displacement 0.020296 0.001200 NO Predicted change in Energy=-4.095195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 18:56:44 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 -2.258996 -0.352249 -0.094765 2 6 0 -3.121502 -0.131878 0.996406 3 6 0 -2.569321 -0.048250 2.289514 4 6 0 -1.175285 -0.187560 2.434936 5 6 0 -0.390509 -0.405325 1.286144 6 7 0 -0.912241 -0.488717 0.033861 7 1 0 -3.209009 0.121642 3.153275 8 1 0 -2.649345 -0.424521 -1.107536 9 1 0 -4.193037 -0.030705 0.845199 10 1 0 -0.709121 -0.128894 3.414883 11 1 0 0.689384 -0.517774 1.359093 12 47 0 -4.668816 0.667253 6.027320 13 47 0 -6.388135 0.626610 3.963694 14 47 0 -7.538149 0.898773 1.462263 15 47 0 -9.063393 -0.441018 3.358203 16 47 0 -11.078948 -1.725503 4.571263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408238 0.000000 3 C 2.423531 1.408554 0.000000 4 C 2.756981 2.420791 1.408507 0.000000 5 C 2.323999 2.759899 2.425175 1.408196 0.000000 6 N 1.359749 2.436116 2.833354 2.434143 1.359181 7 H 3.417143 2.173480 1.088186 2.178911 3.421668 8 H 1.087796 2.176038 3.418762 3.844231 3.291263 9 H 2.174267 1.086870 2.173202 3.414483 3.846296 10 H 3.843128 3.415936 2.175616 1.086760 2.170128 11 H 3.291511 3.847507 3.421300 2.177950 1.088180 12 Ag 6.657818 5.323804 4.346380 5.083374 6.475576 13 Ag 5.871886 4.477834 4.223938 5.493067 6.648735 14 Ag 5.644364 4.559171 5.125470 6.527806 7.267767 15 Ag 7.630904 6.401541 6.593128 7.946000 8.917041 16 Ag 10.072200 8.867931 8.968462 10.247522 11.259556 6 7 8 9 10 6 N 0.000000 7 H 3.921534 0.000000 8 H 2.079529 4.331978 0.000000 9 H 3.410523 2.513710 2.520169 0.000000 10 H 3.406177 2.525994 4.929923 4.330195 0.000000 11 H 2.079011 4.338826 4.152116 4.933493 2.516608 12 Ag 7.167264 3.269382 7.495092 5.250513 4.810183 13 Ag 6.831761 3.319430 6.387551 3.869823 5.755274 14 Ag 6.918679 4.712208 5.679382 3.526254 7.176660 15 Ag 8.803114 5.884929 7.815568 5.495809 8.360293 16 Ag 11.201768 8.207227 10.246927 8.010722 10.555552 11 12 13 14 15 11 H 0.000000 12 Ag 7.204647 0.000000 13 Ag 7.627899 2.686310 0.000000 14 Ag 8.349224 5.396889 2.766543 0.000000 15 Ag 9.955852 5.259730 2.943375 2.777768 0.000000 16 Ag 12.258478 6.995368 5.282547 5.393511 2.680276 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2476037 0.0871425 0.0709701 Leave Link 202 at Mon Jun 2 18:56:46 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1855855918 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 18:56:48 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12796. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 18:56:57 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 18:56:58 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= 7577.35333119714 Leave Link 401 at Mon Jun 2 18:57:26 2008, MaxMem= 62914560 cpu: 27.4 (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= 187119 LGW= 187118. 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= -977.305080869005 Grad=1.532D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773050808690D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773052164901D+02 DE=-1.36D-04 ILin= 3 X=4.243D-01 Y=-9.773052599605D+02 DE=-1.79D-04 ILin= 4 X=6.000D-01 Y=-9.773053087311D+02 DE=-2.28D-04 ILin= 5 X=8.485D-01 Y=-9.773053522910D+02 DE=-2.71D-04 ILin= 6 X=1.200D+00 Y=-9.773053630688D+02 DE=-2.82D-04 ILin= 7 X=1.697D+00 Y=-9.773052766590D+02 DE=-1.96D-04 An expanding polynomial of degree 7 produced 1.0879 Iteration 2 EE= -977.305366098529 Delta-E= -0.000285229524 Grad=1.881D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-05 Max=1.13D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-05 Max=5.34D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-05 Max=3.73D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.23D-06 Max=1.78D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.35D-06 Max=6.85D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.28D-06 Max=3.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.37D-07 Max=1.38D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=6.95D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-07 Max=3.39D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.03D-08 Max=1.98D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.46D-08 Max=6.20D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=7.31D-07 LinEq1: Iter= 12 NonCon= 1 RMS=9.96D-09 Max=2.61D-07 LinEq1: Iter= 13 NonCon= 0 RMS=6.22D-09 Max=1.06D-07 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 40.92 degrees. ILin= 1 X=0.000D+00 Y=-9.773053660985D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053688713D+02 DE=-2.77D-06 ILin= 3 X=1.414D+00 Y=-9.773053683955D+02 DE=-2.30D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.305368871348 Delta-E= -0.000002772819 Grad=1.669D-05 QCNR: CnvC1=1.67D-10 CnvC2=1.67D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.52D-08 Max=2.11D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.46D-09 Max=2.32D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.44D-09 Max=1.33D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-09 Max=6.59D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.03D-09 Max=2.64D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.48D-10 Max=1.64D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.00D-10 Max=1.62D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-10 Max=6.54D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-10 Max=3.74D-09 LinEq1: Iter= 9 NonCon= 0 RMS=5.93D-11 Max=1.28D-09 Linear equations converged to 1.669D-10 1.669D-09 after 9 iterations. Angle between quadratic step and gradient= 45.26 degrees. ILin= 1 X=0.000D+00 Y=-9.773053688713D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053688714D+02 DE=-3.52D-11 Iteration 4 EE= -977.305368871383 Delta-E= -0.000000000035 Grad=1.188D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305368871 a.u. after 4 cycles Convg = 0.1188D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 19:14:12 2008, MaxMem= 62914560 cpu: 1002.1 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12796. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 19:14:28 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 19:14:29 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 Mon Jun 2 19:16:02 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34111120D+01 4.85770907D-01-6.97202271D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199899 -0.000054395 -0.000135428 2 6 -0.000030354 -0.000211977 0.000112218 3 6 0.000028407 0.000082348 0.000004229 4 6 -0.000041162 0.000017992 0.000148277 5 6 -0.000090946 0.000005717 -0.000147231 6 7 0.000100501 0.000054740 -0.000013637 7 1 0.000033395 0.000014774 0.000042726 8 1 0.000044336 0.000033667 -0.000008567 9 1 0.000126463 0.000088816 -0.000055334 10 1 0.000003850 -0.000017455 -0.000003452 11 1 0.000009708 -0.000011551 0.000047267 12 47 0.000042370 0.000061181 -0.000102237 13 47 -0.000174819 -0.000142611 0.000220212 14 47 0.000130399 0.000029205 -0.000074758 15 47 -0.000064964 0.000050879 -0.000081783 16 47 0.000082716 -0.000001330 0.000047498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220212 RMS 0.000090378 Leave Link 716 at Mon Jun 2 19:16:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237601 RMS 0.000074575 Search for a local minimum. Step number 74 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 Trust test= 1.27D+00 RLast= 5.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00097 0.00177 0.00249 0.00319 Eigenvalues --- 0.00836 0.01187 0.01821 0.01903 0.02027 Eigenvalues --- 0.02172 0.02212 0.02263 0.02887 0.03352 Eigenvalues --- 0.03669 0.04498 0.04761 0.05151 0.07581 Eigenvalues --- 0.08527 0.09278 0.11783 0.14472 0.15702 Eigenvalues --- 0.16052 0.16958 0.17636 0.22032 0.25251 Eigenvalues --- 0.26041 0.35115 0.35217 0.35274 0.35396 Eigenvalues --- 0.37479 0.37905 0.41488 0.43421 0.45059 Eigenvalues --- 0.58850 0.687201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80510533D-06. Quartic linear search produced a step of 0.44840. Iteration 1 RMS(Cart)= 0.01747303 RMS(Int)= 0.00014504 Iteration 2 RMS(Cart)= 0.00021455 RMS(Int)= 0.00002653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66118 0.00002 -0.00012 -0.00033 -0.00046 2.66072 R2 2.56955 0.00005 0.00050 0.00060 0.00110 2.57065 R3 2.05564 -0.00001 -0.00006 -0.00009 -0.00015 2.05549 R4 2.66178 0.00008 0.00004 0.00013 0.00017 2.66195 R5 2.05389 -0.00009 -0.00027 0.00006 -0.00021 2.05368 R6 2.66169 -0.00007 -0.00007 -0.00028 -0.00035 2.66134 R7 2.05637 0.00002 -0.00008 -0.00011 -0.00018 2.05619 R8 2.66111 0.00007 0.00017 0.00035 0.00052 2.66163 R9 2.05368 0.00000 -0.00003 -0.00001 -0.00004 2.05364 R10 2.56848 0.00000 -0.00032 -0.00058 -0.00091 2.56757 R11 2.05636 0.00001 0.00007 0.00008 0.00015 2.05651 R12 9.92203 -0.00005 0.01870 -0.03477 -0.01608 9.90595 R13 7.31291 0.00003 0.00914 -0.02817 -0.01902 7.29388 R14 5.07639 -0.00001 -0.00015 -0.00016 -0.00030 5.07609 R15 5.22801 0.00002 0.00083 0.00148 0.00230 5.23031 R16 5.56217 -0.00009 0.00021 0.00141 0.00160 5.56378 R17 5.24922 0.00007 0.00045 0.00111 0.00159 5.25081 R18 5.06499 -0.00004 -0.00131 -0.00178 -0.00309 5.06190 A1 2.15200 -0.00006 -0.00008 -0.00003 -0.00011 2.15189 A2 2.10833 0.00007 0.00014 0.00020 0.00034 2.10867 A3 2.02286 -0.00001 -0.00006 -0.00017 -0.00023 2.02263 A4 2.07206 0.00008 -0.00005 -0.00015 -0.00020 2.07185 A5 2.10668 -0.00009 0.00051 0.00107 0.00158 2.10825 A6 2.10445 0.00001 -0.00046 -0.00091 -0.00137 2.10307 A7 2.06792 -0.00002 0.00009 0.00027 0.00036 2.06829 A8 2.10311 0.00006 -0.00034 -0.00076 -0.00110 2.10201 A9 2.11215 -0.00004 0.00025 0.00050 0.00074 2.11289 A10 2.07446 -0.00005 0.00001 -0.00018 -0.00016 2.07429 A11 2.10866 0.00003 0.00013 0.00032 0.00044 2.10910 A12 2.10007 0.00002 -0.00014 -0.00014 -0.00028 2.09979 A13 2.14981 0.00009 -0.00006 0.00006 0.00000 2.14981 A14 2.11103 -0.00009 -0.00021 -0.00042 -0.00063 2.11040 A15 2.02234 0.00000 0.00027 0.00037 0.00063 2.02298 A16 2.05013 -0.00004 0.00008 0.00004 0.00012 2.05025 A17 2.05210 -0.00001 -0.00549 0.01282 0.00732 2.05942 A18 1.07455 -0.00024 -0.00330 -0.00519 -0.00839 1.06616 A19 1.86312 -0.00011 -0.00337 0.00982 0.00629 1.86941 A20 2.85477 -0.00024 -0.00032 -0.00419 -0.00450 2.85028 A21 2.41170 0.00020 0.00028 0.00411 0.00437 2.41606 A22 2.44063 -0.00020 -0.00179 -0.00003 -0.00183 2.43880 A23 2.83369 0.00020 0.00157 0.00001 0.00157 2.83526 A24 2.71644 0.00012 -0.00455 0.00905 0.00451 2.72094 A25 6.27173 -0.00007 -0.00614 0.00101 -0.00510 6.26663 D1 -0.00077 0.00000 -0.00054 0.00000 -0.00054 -0.00131 D2 -3.13962 -0.00004 -0.00036 -0.00050 -0.00086 -3.14048 D3 3.13945 0.00005 -0.00043 -0.00003 -0.00046 3.13899 D4 0.00061 0.00001 -0.00025 -0.00053 -0.00078 -0.00018 D5 -0.00001 0.00003 0.00048 0.00037 0.00085 0.00084 D6 -3.14029 -0.00002 0.00038 0.00040 0.00078 -3.13952 D7 0.00118 -0.00003 0.00023 -0.00024 -0.00001 0.00117 D8 3.14127 -0.00002 -0.00007 -0.00047 -0.00054 3.14073 D9 3.14003 0.00001 0.00005 0.00026 0.00031 3.14035 D10 -0.00306 0.00003 -0.00025 0.00003 -0.00021 -0.00328 D11 -3.12508 0.00000 0.00240 -0.00384 -0.00141 -3.12649 D12 0.01931 -0.00004 0.00259 -0.00435 -0.00174 0.01756 D13 -0.00086 0.00003 0.00010 0.00010 0.00020 -0.00066 D14 3.14094 0.00002 -0.00052 -0.00057 -0.00110 3.13984 D15 -3.14094 0.00002 0.00040 0.00034 0.00074 -3.14021 D16 0.00086 0.00001 -0.00022 -0.00034 -0.00056 0.00030 D17 0.00008 0.00000 -0.00016 0.00029 0.00013 0.00021 D18 -3.14155 0.00000 -0.00065 -0.00064 -0.00128 3.14035 D19 3.14147 0.00000 0.00046 0.00096 0.00142 -3.14030 D20 -0.00017 0.00000 -0.00003 0.00003 0.00001 -0.00016 D21 0.00036 -0.00002 -0.00012 -0.00052 -0.00064 -0.00028 D22 -3.14119 -0.00003 0.00034 0.00036 0.00070 -3.14049 D23 2.94980 0.00006 0.00524 0.01024 0.01556 2.96535 D24 -2.67362 -0.00004 0.00558 -0.00851 -0.00299 -2.67660 D25 2.48622 0.00000 0.00297 0.02167 0.02468 2.51090 D26 0.08037 -0.00007 0.00247 0.00148 0.00392 0.08430 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.088225 0.001800 NO RMS Displacement 0.017440 0.001200 NO Predicted change in Energy=-2.998493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 19:16:05 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 -2.260778 -0.343396 -0.093627 2 6 0 -3.120025 -0.128443 1.000877 3 6 0 -2.563791 -0.050509 2.292700 4 6 0 -1.169477 -0.189820 2.433596 5 6 0 -0.387811 -0.401784 1.281266 6 7 0 -0.912961 -0.479275 0.030555 7 1 0 -3.201688 0.115655 3.158387 8 1 0 -2.653746 -0.411687 -1.105577 9 1 0 -4.192114 -0.026569 0.854948 10 1 0 -0.700084 -0.134458 3.412168 11 1 0 0.692516 -0.512825 1.351086 12 47 0 -4.674998 0.670134 6.027956 13 47 0 -6.391286 0.609365 3.962510 14 47 0 -7.524265 0.852086 1.448959 15 47 0 -9.072471 -0.445541 3.356809 16 47 0 -11.103441 -1.691051 4.581138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407995 0.000000 3 C 2.423253 1.408644 0.000000 4 C 2.757060 2.420969 1.408322 0.000000 5 C 2.324166 2.760132 2.425136 1.408472 0.000000 6 N 1.360329 2.436337 2.833086 2.433966 1.358700 7 H 3.416377 2.172810 1.088089 2.179109 3.421875 8 H 1.087717 2.175957 3.418600 3.844219 3.291137 9 H 2.174910 1.086760 2.172358 3.413959 3.846460 10 H 3.843179 3.416208 2.175698 1.086738 2.170189 11 H 3.292089 3.847840 3.421098 2.177884 1.088261 12 Ag 6.658039 5.322330 4.350708 5.093881 6.485372 13 Ag 5.866950 4.474012 4.227697 5.499415 6.652309 14 Ag 5.613648 4.534263 5.112033 6.514477 7.247710 15 Ag 7.636433 6.409570 6.606913 7.960844 8.929340 16 Ag 10.092685 8.887910 8.991882 10.273718 11.286102 6 7 8 9 10 6 N 0.000000 7 H 3.921166 0.000000 8 H 2.079831 4.331249 0.000000 9 H 3.411365 2.511375 2.521616 0.000000 10 H 3.405807 2.526852 4.929875 4.329583 0.000000 11 H 2.079059 4.338911 4.152456 4.933783 2.516060 12 Ag 7.172370 3.272998 7.492869 5.242002 4.825936 13 Ag 6.830626 3.326244 6.379440 3.859756 5.765928 14 Ag 6.891570 4.706288 5.643114 3.496872 7.169164 15 Ag 8.811510 5.900882 7.817548 5.500248 8.378347 16 Ag 11.225956 8.229588 10.265127 8.026296 10.583917 11 12 13 14 15 11 H 0.000000 12 Ag 7.216836 0.000000 13 Ag 7.632765 2.686151 0.000000 14 Ag 8.329950 5.396170 2.767760 0.000000 15 Ag 9.969074 5.264744 2.944224 2.778610 0.000000 16 Ag 12.286825 6.999526 5.280058 5.393384 2.678641 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2493587 0.0871147 0.0706943 Leave Link 202 at Mon Jun 2 19:16:08 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1697836631 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 19:16:08 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 19:16:18 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 19:16:19 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= 7577.40197571691 Leave Link 401 at Mon Jun 2 19:16:47 2008, MaxMem= 62914560 cpu: 27.4 (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= 187119 LGW= 187118. 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= -977.305265155642 Grad=8.302D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-04 Max=4.04D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.55D-05 Max=4.93D-04 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-05 Max=3.30D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.70D-06 Max=2.70D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.26D-06 Max=1.53D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.12D-06 Max=5.82D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=3.37D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.61D-07 Max=1.66D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.81D-07 Max=1.73D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.12D-07 Max=8.55D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-07 Max=3.51D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.84D-08 Max=2.14D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.18D-08 Max=8.38D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.56D-09 Max=3.07D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.99D-09 Max=1.55D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.96D-09 Max=7.86D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 41.12 degrees. ILin= 1 X=0.000D+00 Y=-9.773052651556D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053713406D+02 DE=-1.06D-04 ILin= 3 X=1.414D+00 Y=-9.773053531200D+02 DE=-8.80D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305371340636 Delta-E= -0.000106184994 Grad=2.740D-05 QCNR: CnvC1=2.74D-10 CnvC2=2.74D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.40D-07 Max=6.49D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-07 Max=7.13D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-07 Max=3.93D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.03D-08 Max=9.34D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.39D-08 Max=6.83D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-08 Max=4.53D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-08 Max=4.55D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.66D-09 Max=1.58D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.24D-09 Max=9.80D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-09 Max=4.84D-08 LinEq1: Iter= 10 NonCon= 1 RMS=8.31D-10 Max=1.92D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.70D-10 Max=7.19D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.27D-10 Max=2.98D-09 LinEq1: Iter= 13 NonCon= 0 RMS=6.99D-11 Max=1.40D-09 Linear equations converged to 2.740D-10 2.740D-09 after 13 iterations. Angle between quadratic step and gradient= 45.86 degrees. ILin= 1 X=0.000D+00 Y=-9.773053713406D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053713410D+02 DE=-4.02D-10 Iteration 3 EE= -977.305371341038 Delta-E= -0.000000000402 Grad=4.211D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305371341 a.u. after 3 cycles Convg = 0.4211D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 19:32:50 2008, MaxMem= 62914560 cpu: 959.6 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 19:33:06 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 19:33:06 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 Mon Jun 2 19:34:39 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34263387D+01 4.77699334D-01-6.96865119D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172849 -0.000086092 -0.000166730 2 6 0.000095355 -0.000217502 0.000294350 3 6 -0.000024537 0.000105863 0.000014284 4 6 0.000063594 0.000046233 0.000040836 5 6 -0.000041802 0.000164143 0.000248178 6 7 -0.000367073 -0.000023422 -0.000320174 7 1 0.000057566 0.000015447 0.000134134 8 1 0.000034704 0.000056703 -0.000050267 9 1 0.000069315 0.000047097 -0.000227545 10 1 -0.000016016 -0.000062174 0.000024316 11 1 -0.000032630 -0.000053898 -0.000009391 12 47 0.000041970 0.000055058 -0.000085788 13 47 -0.000209892 -0.000135286 0.000133071 14 47 0.000088816 0.000002796 0.000028864 15 47 0.000081112 0.000177252 -0.000163985 16 47 -0.000013331 -0.000092219 0.000105847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367073 RMS 0.000132119 Leave Link 716 at Mon Jun 2 19:34:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340332 RMS 0.000098956 Search for a local minimum. Step number 75 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 Trust test= 8.24D-01 RLast= 4.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00092 0.00245 0.00285 0.00391 Eigenvalues --- 0.00758 0.01178 0.01813 0.01914 0.02034 Eigenvalues --- 0.02177 0.02212 0.02246 0.02902 0.03209 Eigenvalues --- 0.03648 0.04385 0.04754 0.05115 0.07552 Eigenvalues --- 0.08587 0.08922 0.11560 0.14249 0.15731 Eigenvalues --- 0.16059 0.16889 0.17670 0.22057 0.24934 Eigenvalues --- 0.25847 0.35114 0.35220 0.35273 0.35421 Eigenvalues --- 0.37886 0.38277 0.41540 0.43408 0.45124 Eigenvalues --- 0.58871 0.760861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21936152D-06. Quartic linear search produced a step of -0.16411. Iteration 1 RMS(Cart)= 0.01952344 RMS(Int)= 0.00007676 Iteration 2 RMS(Cart)= 0.00014720 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66072 0.00008 0.00008 0.00000 0.00007 2.66080 R2 2.57065 -0.00034 -0.00018 0.00059 0.00041 2.57106 R3 2.05549 0.00003 0.00002 -0.00010 -0.00008 2.05541 R4 2.66195 0.00016 -0.00003 -0.00008 -0.00010 2.66185 R5 2.05368 0.00003 0.00003 -0.00051 -0.00047 2.05321 R6 2.66134 -0.00006 0.00006 -0.00006 0.00000 2.66134 R7 2.05619 0.00008 0.00003 -0.00007 -0.00004 2.05615 R8 2.66163 -0.00003 -0.00009 0.00023 0.00014 2.66177 R9 2.05364 0.00001 0.00001 -0.00004 -0.00004 2.05360 R10 2.56757 0.00028 0.00015 -0.00030 -0.00015 2.56742 R11 2.05651 -0.00003 -0.00003 0.00010 0.00007 2.05659 R12 9.90595 -0.00006 0.00264 0.01211 0.01476 9.92071 R13 7.29388 0.00006 0.00312 0.01243 0.01555 7.30943 R14 5.07609 0.00002 0.00005 0.00012 0.00016 5.07625 R15 5.23031 -0.00003 -0.00038 0.00159 0.00122 5.23153 R16 5.56378 -0.00011 -0.00026 0.00124 0.00098 5.56476 R17 5.25081 0.00000 -0.00026 0.00042 0.00015 5.25096 R18 5.06190 0.00010 0.00051 -0.00098 -0.00048 5.06142 A1 2.15189 -0.00005 0.00002 -0.00019 -0.00017 2.15172 A2 2.10867 0.00007 -0.00006 0.00027 0.00021 2.10888 A3 2.02263 -0.00002 0.00004 -0.00008 -0.00004 2.02258 A4 2.07185 0.00013 0.00003 0.00021 0.00024 2.07209 A5 2.10825 -0.00023 -0.00026 -0.00049 -0.00074 2.10752 A6 2.10307 0.00010 0.00023 0.00028 0.00050 2.10358 A7 2.06829 -0.00009 -0.00006 -0.00007 -0.00012 2.06816 A8 2.10201 0.00017 0.00018 -0.00012 0.00006 2.10206 A9 2.11289 -0.00009 -0.00012 0.00019 0.00007 2.11296 A10 2.07429 -0.00007 0.00003 -0.00001 0.00002 2.07431 A11 2.10910 0.00002 -0.00007 0.00024 0.00016 2.10926 A12 2.09979 0.00005 0.00005 -0.00023 -0.00018 2.09961 A13 2.14981 0.00012 0.00000 0.00013 0.00013 2.14994 A14 2.11040 -0.00005 0.00010 -0.00047 -0.00037 2.11003 A15 2.02298 -0.00007 -0.00010 0.00034 0.00023 2.02321 A16 2.05025 -0.00004 -0.00002 -0.00008 -0.00010 2.05015 A17 2.05942 -0.00009 -0.00120 -0.00435 -0.00557 2.05385 A18 1.06616 -0.00012 0.00138 -0.00254 -0.00117 1.06499 A19 1.86941 -0.00011 -0.00103 -0.00420 -0.00521 1.86421 A20 2.85028 -0.00019 0.00074 -0.00271 -0.00198 2.84830 A21 2.41606 0.00017 -0.00072 0.00275 0.00204 2.41811 A22 2.43880 -0.00020 0.00030 -0.00256 -0.00227 2.43653 A23 2.83526 0.00020 -0.00026 0.00259 0.00232 2.83759 A24 2.72094 0.00017 -0.00074 -0.00300 -0.00372 2.71722 A25 6.26663 -0.00006 0.00084 -0.00943 -0.00858 6.25806 D1 -0.00131 0.00002 0.00009 -0.00047 -0.00038 -0.00169 D2 -3.14048 -0.00001 0.00014 -0.00097 -0.00083 -3.14131 D3 3.13899 0.00006 0.00008 0.00011 0.00018 3.13918 D4 -0.00018 0.00002 0.00013 -0.00039 -0.00027 -0.00044 D5 0.00084 0.00000 -0.00014 0.00103 0.00089 0.00173 D6 -3.13952 -0.00004 -0.00013 0.00048 0.00035 -3.13916 D7 0.00117 -0.00003 0.00000 -0.00035 -0.00035 0.00082 D8 3.14073 0.00000 0.00009 -0.00012 -0.00003 3.14070 D9 3.14035 0.00000 -0.00005 0.00015 0.00010 3.14045 D10 -0.00328 0.00003 0.00004 0.00038 0.00042 -0.00286 D11 -3.12649 -0.00002 0.00023 -0.00177 -0.00153 -3.12802 D12 0.01756 -0.00005 0.00029 -0.00228 -0.00198 0.01558 D13 -0.00066 0.00003 -0.00003 0.00056 0.00053 -0.00013 D14 3.13984 0.00006 0.00018 -0.00015 0.00003 3.13987 D15 -3.14021 0.00000 -0.00012 0.00033 0.00020 -3.14000 D16 0.00030 0.00003 0.00009 -0.00039 -0.00029 0.00000 D17 0.00021 -0.00001 -0.00002 0.00002 0.00000 0.00021 D18 3.14035 0.00004 0.00021 -0.00089 -0.00068 3.13967 D19 -3.14030 -0.00004 -0.00023 0.00073 0.00049 -3.13980 D20 -0.00016 0.00001 0.00000 -0.00018 -0.00018 -0.00034 D21 -0.00028 0.00000 0.00011 -0.00080 -0.00070 -0.00098 D22 -3.14049 -0.00005 -0.00012 0.00007 -0.00005 -3.14054 D23 2.96535 0.00002 -0.00255 0.01794 0.01538 2.98073 D24 -2.67660 0.00003 0.00049 0.02002 0.02052 -2.65609 D25 2.51090 -0.00007 -0.00405 -0.00436 -0.00842 2.50249 D26 0.08430 -0.00008 -0.00064 -0.00132 -0.00196 0.08234 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.069203 0.001800 NO RMS Displacement 0.019589 0.001200 NO Predicted change in Energy=-2.245893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 19:34:43 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 -2.259127 -0.336076 -0.095972 2 6 0 -3.121697 -0.118755 0.995496 3 6 0 -2.571193 -0.050895 2.290280 4 6 0 -1.178805 -0.202679 2.437219 5 6 0 -0.393320 -0.415904 1.287630 6 7 0 -0.912819 -0.483139 0.034057 7 1 0 -3.211873 0.116824 3.153580 8 1 0 -2.647672 -0.396652 -1.110072 9 1 0 -4.191828 -0.007146 0.844256 10 1 0 -0.713502 -0.155429 3.418146 11 1 0 0.685767 -0.535758 1.362476 12 47 0 -4.669101 0.706755 6.023356 13 47 0 -6.390303 0.629125 3.962455 14 47 0 -7.527637 0.861935 1.449224 15 47 0 -9.060965 -0.453645 3.356912 16 47 0 -11.072351 -1.726678 4.584708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408034 0.000000 3 C 2.423409 1.408590 0.000000 4 C 2.757162 2.420834 1.408323 0.000000 5 C 2.324212 2.760014 2.425215 1.408547 0.000000 6 N 1.360544 2.436449 2.833299 2.434049 1.358619 7 H 3.416494 2.172776 1.088065 2.179133 3.421959 8 H 1.087675 2.176085 3.418742 3.844278 3.291117 9 H 2.174295 1.086513 2.172408 3.413806 3.846079 10 H 3.843255 3.416135 2.175781 1.086718 2.170129 11 H 3.292316 3.847772 3.421067 2.177761 1.088300 12 Ag 6.658952 5.324969 4.348690 5.086218 6.478407 13 Ag 5.871035 4.477270 4.224239 5.493446 6.649103 14 Ag 5.619613 4.536510 5.109498 6.512849 7.249652 15 Ag 7.628973 6.400261 6.589161 7.939601 8.911308 16 Ag 10.075488 8.870217 8.963388 10.237994 11.253023 6 7 8 9 10 6 N 0.000000 7 H 3.921355 0.000000 8 H 2.079958 4.331364 0.000000 9 H 3.410996 2.511704 2.521018 0.000000 10 H 3.405756 2.527048 4.929904 4.329624 0.000000 11 H 2.079169 4.338837 4.152669 4.933449 2.515627 12 Ag 7.169184 3.272177 7.495964 5.249811 4.814274 13 Ag 6.831711 3.319510 6.386708 3.867984 5.756549 14 Ag 6.896937 4.699558 5.652264 3.499844 7.165480 15 Ag 8.799688 5.880362 7.815851 5.497390 8.353012 16 Ag 11.201379 8.199618 10.255472 8.018064 10.542079 11 12 13 14 15 11 H 0.000000 12 Ag 7.207097 0.000000 13 Ag 7.628080 2.686238 0.000000 14 Ag 8.331931 5.396109 2.768404 0.000000 15 Ag 9.949035 5.267344 2.944742 2.778691 0.000000 16 Ag 12.249669 6.999494 5.278123 5.394180 2.678389 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2476355 0.0872561 0.0709440 Leave Link 202 at Mon Jun 2 19:34:45 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.3699751283 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 19:34:46 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12796. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 19:34:55 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 19:34:56 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= 7577.27752880884 Leave Link 401 at Mon Jun 2 19:35:24 2008, MaxMem= 62914560 cpu: 27.5 (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= 187119 LGW= 187118. 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= -977.305151288650 Grad=1.246D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773051512887D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773052550009D+02 DE=-1.04D-04 ILin= 3 X=4.243D-01 Y=-9.773052884552D+02 DE=-1.37D-04 ILin= 4 X=6.000D-01 Y=-9.773053262621D+02 DE=-1.75D-04 ILin= 5 X=8.485D-01 Y=-9.773053607195D+02 DE=-2.09D-04 ILin= 6 X=1.200D+00 Y=-9.773053714306D+02 DE=-2.20D-04 ILin= 7 X=1.697D+00 Y=-9.773053105404D+02 DE=-1.59D-04 An expanding polynomial of degree 7 produced 1.1088 Iteration 2 EE= -977.305372930667 Delta-E= -0.000221642017 Grad=1.174D-03 QCNR: CnvC1=1.17D-08 CnvC2=1.17D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.84D-05 Max=4.65D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-05 Max=4.65D-04 LinEq1: Iter= 2 NonCon= 1 RMS=9.13D-06 Max=2.84D-04 LinEq1: Iter= 3 NonCon= 1 RMS=5.02D-06 Max=1.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-06 Max=4.95D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.60D-07 Max=2.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.44D-07 Max=1.38D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.39D-07 Max=8.76D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=2.69D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=1.15D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.77D-08 Max=1.00D-06 LinEq1: Iter= 12 NonCon= 1 RMS=9.51D-09 Max=2.30D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.97D-09 Max=1.24D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.35D-09 Max=3.67D-08 Linear equations converged to 1.174D-08 1.174D-07 after 14 iterations. Angle between quadratic step and gradient= 38.63 degrees. ILin= 1 X=0.000D+00 Y=-9.773053729307D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053743444D+02 DE=-1.41D-06 ILin= 3 X=1.414D+00 Y=-9.773053741019D+02 DE=-1.17D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053729307D+02 DE=-6.98D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053696183D+02 DE= 3.31D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053616214D+02 DE= 1.13D-05 An expanding polynomial of degree 6 produced 1.0000 Iteration 3 EE= -977.305374344389 Delta-E= -0.000001413722 Grad=1.739D-05 QCNR: CnvC1=1.74D-10 CnvC2=1.74D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.18D-08 Max=1.33D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.07D-09 Max=1.04D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.29D-09 Max=8.40D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-09 Max=3.26D-08 LinEq1: Iter= 4 NonCon= 1 RMS=8.28D-10 Max=3.43D-08 LinEq1: Iter= 5 NonCon= 1 RMS=3.92D-10 Max=1.10D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-10 Max=6.14D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-10 Max=3.95D-09 LinEq1: Iter= 8 NonCon= 1 RMS=8.00D-11 Max=2.46D-09 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-11 Max=1.23D-09 Linear equations converged to 1.739D-10 1.739D-09 after 9 iterations. Angle between quadratic step and gradient= 40.93 degrees. ILin= 1 X=0.000D+00 Y=-9.773053743444D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053743444D+02 DE=-3.50D-11 Iteration 4 EE= -977.305374344424 Delta-E= -0.000000000035 Grad=8.421D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305374344 a.u. after 4 cycles Convg = 0.8421D-07 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 19:54:14 2008, MaxMem= 62914560 cpu: 1124.9 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12796. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 19:54:30 2008, MaxMem= 62914560 cpu: 15.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 19:54:30 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 Mon Jun 2 19:56:03 2008, MaxMem= 62914560 cpu: 92.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34025578D+01 4.73346955D-01-6.96935487D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385614 -0.000029230 -0.000040678 2 6 0.000226532 -0.000222559 0.000123464 3 6 0.000006774 0.000037334 0.000026001 4 6 0.000072292 0.000057797 -0.000009278 5 6 -0.000015154 0.000234497 0.000348472 6 7 -0.000548249 -0.000088285 -0.000382210 7 1 0.000075133 0.000047595 0.000149892 8 1 0.000019550 0.000052569 -0.000067138 9 1 -0.000112953 0.000042368 -0.000176633 10 1 -0.000033348 -0.000067807 0.000044455 11 1 -0.000055177 -0.000069272 -0.000041442 12 47 0.000027007 0.000050766 -0.000079992 13 47 -0.000230667 -0.000138258 0.000097866 14 47 0.000095016 0.000001239 0.000065001 15 47 0.000126919 0.000168016 -0.000165727 16 47 -0.000039291 -0.000076769 0.000107947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548249 RMS 0.000158506 Leave Link 716 at Mon Jun 2 19:56:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000500733 RMS 0.000109651 Search for a local minimum. Step number 76 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 Trust test= 1.34D+00 RLast= 3.70D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00086 0.00235 0.00300 0.00394 Eigenvalues --- 0.00616 0.01205 0.01825 0.01920 0.02045 Eigenvalues --- 0.02177 0.02201 0.02313 0.02899 0.03076 Eigenvalues --- 0.03626 0.04391 0.04797 0.05160 0.07567 Eigenvalues --- 0.08048 0.08770 0.11069 0.12751 0.15922 Eigenvalues --- 0.16103 0.16704 0.17391 0.22074 0.24716 Eigenvalues --- 0.25764 0.35143 0.35227 0.35273 0.35370 Eigenvalues --- 0.38021 0.39780 0.41839 0.43385 0.46031 Eigenvalues --- 0.58663 0.815021000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.33911332D-06. Quartic linear search produced a step of 0.65088. Iteration 1 RMS(Cart)= 0.01796066 RMS(Int)= 0.00008109 Iteration 2 RMS(Cart)= 0.00014698 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 0.00004 0.00005 -0.00005 -0.00001 2.66079 R2 2.57106 -0.00050 0.00026 0.00012 0.00039 2.57144 R3 2.05541 0.00005 -0.00005 -0.00002 -0.00007 2.05533 R4 2.66185 0.00020 -0.00007 -0.00001 -0.00008 2.66177 R5 2.05321 0.00020 -0.00030 0.00008 -0.00021 2.05301 R6 2.66134 -0.00008 0.00000 -0.00006 -0.00006 2.66129 R7 2.05615 0.00008 -0.00003 -0.00001 -0.00004 2.05611 R8 2.66177 -0.00007 0.00009 0.00011 0.00020 2.66197 R9 2.05360 0.00002 -0.00002 0.00000 -0.00003 2.05357 R10 2.56742 0.00031 -0.00010 -0.00014 -0.00024 2.56717 R11 2.05659 -0.00005 0.00005 0.00002 0.00007 2.05666 R12 9.92071 -0.00004 0.00960 -0.00165 0.00794 9.92864 R13 7.30943 0.00006 0.01012 0.00283 0.01296 7.32239 R14 5.07625 0.00000 0.00011 -0.00032 -0.00020 5.07605 R15 5.23153 -0.00006 0.00079 0.00087 0.00166 5.23319 R16 5.56476 -0.00012 0.00064 0.00216 0.00280 5.56755 R17 5.25096 -0.00001 0.00010 0.00061 0.00072 5.25168 R18 5.06142 0.00011 -0.00031 -0.00052 -0.00083 5.06060 A1 2.15172 0.00000 -0.00011 -0.00001 -0.00011 2.15160 A2 2.10888 0.00004 0.00014 0.00008 0.00021 2.10909 A3 2.02258 -0.00003 -0.00003 -0.00006 -0.00010 2.02249 A4 2.07209 0.00009 0.00015 0.00012 0.00026 2.07235 A5 2.10752 -0.00017 -0.00048 -0.00015 -0.00059 2.10693 A6 2.10358 0.00009 0.00033 0.00003 0.00033 2.10390 A7 2.06816 -0.00008 -0.00008 -0.00009 -0.00017 2.06799 A8 2.10206 0.00019 0.00004 0.00008 0.00011 2.10217 A9 2.11296 -0.00011 0.00005 0.00002 0.00006 2.11302 A10 2.07431 -0.00008 0.00001 -0.00002 -0.00001 2.07430 A11 2.10926 0.00000 0.00011 0.00011 0.00022 2.10948 A12 2.09961 0.00008 -0.00012 -0.00009 -0.00021 2.09940 A13 2.14994 0.00010 0.00009 0.00013 0.00021 2.15016 A14 2.11003 -0.00001 -0.00024 -0.00027 -0.00051 2.10952 A15 2.02321 -0.00010 0.00015 0.00014 0.00030 2.02351 A16 2.05015 -0.00003 -0.00006 -0.00012 -0.00019 2.04996 A17 2.05385 0.00001 -0.00362 0.00347 -0.00022 2.05363 A18 1.06499 -0.00012 -0.00076 -0.00418 -0.00493 1.06006 A19 1.86421 -0.00008 -0.00339 0.00372 0.00029 1.86450 A20 2.84830 -0.00018 -0.00129 -0.00456 -0.00584 2.84246 A21 2.41811 0.00017 0.00133 0.00493 0.00625 2.42436 A22 2.43653 -0.00017 -0.00148 -0.00429 -0.00578 2.43076 A23 2.83759 0.00017 0.00151 0.00448 0.00598 2.84357 A24 2.71722 0.00016 -0.00242 0.00344 0.00108 2.71831 A25 6.25806 -0.00004 -0.00558 -0.00523 -0.01080 6.24726 D1 -0.00169 0.00004 -0.00025 0.00023 -0.00002 -0.00171 D2 -3.14131 0.00000 -0.00054 -0.00008 -0.00062 3.14126 D3 3.13918 0.00005 0.00012 0.00012 0.00024 3.13942 D4 -0.00044 0.00002 -0.00017 -0.00018 -0.00036 -0.00080 D5 0.00173 -0.00004 0.00058 0.00008 0.00065 0.00239 D6 -3.13916 -0.00005 0.00023 0.00018 0.00041 -3.13876 D7 0.00082 -0.00002 -0.00023 -0.00045 -0.00068 0.00014 D8 3.14070 -0.00002 -0.00002 -0.00043 -0.00045 3.14025 D9 3.14045 0.00001 0.00007 -0.00015 -0.00008 3.14036 D10 -0.00286 0.00001 0.00027 -0.00013 0.00015 -0.00271 D11 -3.12802 -0.00003 -0.00099 -0.00408 -0.00506 -3.13308 D12 0.01558 -0.00006 -0.00129 -0.00439 -0.00567 0.00991 D13 -0.00013 0.00001 0.00034 0.00039 0.00073 0.00060 D14 3.13987 0.00005 0.00002 0.00005 0.00007 3.13994 D15 -3.14000 0.00001 0.00013 0.00037 0.00050 -3.13950 D16 0.00000 0.00005 -0.00019 0.00003 -0.00016 -0.00016 D17 0.00021 -0.00002 0.00000 -0.00009 -0.00009 0.00012 D18 3.13967 0.00006 -0.00044 -0.00009 -0.00053 3.13914 D19 -3.13980 -0.00005 0.00032 0.00025 0.00057 -3.13923 D20 -0.00034 0.00002 -0.00012 0.00025 0.00013 -0.00021 D21 -0.00098 0.00003 -0.00045 -0.00014 -0.00060 -0.00158 D22 -3.14054 -0.00005 -0.00003 -0.00015 -0.00018 -3.14072 D23 2.98073 0.00000 0.01001 0.01663 0.02665 3.00738 D24 -2.65609 -0.00001 0.01335 0.00622 0.01957 -2.63652 D25 2.50249 -0.00001 -0.00548 0.01113 0.00567 2.50816 D26 0.08234 -0.00007 -0.00128 -0.00264 -0.00393 0.07840 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.077069 0.001800 NO RMS Displacement 0.017983 0.001200 NO Predicted change in Energy=-2.585429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 19:56:07 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 -2.256738 -0.322883 -0.097913 2 6 0 -3.120066 -0.105180 0.992871 3 6 0 -2.572596 -0.050997 2.289541 4 6 0 -1.182158 -0.217140 2.439084 5 6 0 -0.395554 -0.429584 1.289986 6 7 0 -0.911949 -0.482947 0.034605 7 1 0 -3.213985 0.117069 3.152220 8 1 0 -2.642995 -0.372899 -1.113419 9 1 0 -4.188504 0.017565 0.839090 10 1 0 -0.718821 -0.180843 3.421392 11 1 0 0.682200 -0.559746 1.367339 12 47 0 -4.672320 0.747538 6.019602 13 47 0 -6.396307 0.636478 3.962703 14 47 0 -7.526883 0.844002 1.443245 15 47 0 -9.060696 -0.464820 3.355738 16 47 0 -11.059052 -1.743728 4.597668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408027 0.000000 3 C 2.423556 1.408549 0.000000 4 C 2.757219 2.420652 1.408292 0.000000 5 C 2.324146 2.759797 2.425273 1.408653 0.000000 6 N 1.360749 2.436547 2.833561 2.434171 1.358490 7 H 3.416613 2.172787 1.088045 2.179124 3.422031 8 H 1.087635 2.176174 3.418876 3.844293 3.290982 9 H 2.173844 1.086404 2.172479 3.413676 3.845740 10 H 3.843288 3.416052 2.175875 1.086705 2.170083 11 H 3.292480 3.847608 3.420962 2.177578 1.088338 12 Ag 6.663695 5.329601 4.354292 5.092342 6.484259 13 Ag 5.877500 4.483716 4.229995 5.498857 6.654993 14 Ag 5.613485 4.530322 5.105114 6.509474 7.245782 15 Ag 7.631625 6.403402 6.588130 7.935550 8.908044 16 Ag 10.077104 8.871691 8.956156 10.224628 11.241794 6 7 8 9 10 6 N 0.000000 7 H 3.921596 0.000000 8 H 2.080046 4.331487 0.000000 9 H 3.410794 2.512003 2.520586 0.000000 10 H 3.405715 2.527261 4.929893 4.329705 0.000000 11 H 2.079276 4.338679 4.152830 4.933163 2.515067 12 Ag 7.174585 3.278126 7.500236 5.254012 4.821073 13 Ag 6.838219 3.324732 6.393216 3.874843 5.761500 14 Ag 6.892199 4.695756 5.645329 3.491815 7.163315 15 Ag 8.799564 5.879119 7.821042 5.504949 8.346965 16 Ag 11.197090 8.191274 10.262832 8.027048 10.523622 11 12 13 14 15 11 H 0.000000 12 Ag 7.212727 0.000000 13 Ag 7.633618 2.686131 0.000000 14 Ag 8.328584 5.394523 2.769285 0.000000 15 Ag 9.944182 5.274829 2.946223 2.779070 0.000000 16 Ag 12.234944 7.001332 5.273496 5.396569 2.677952 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2468581 0.0872852 0.0709736 Leave Link 202 at Mon Jun 2 19:56:09 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2058418797 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 19:56:10 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12795. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 19:56:19 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 19:56:20 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= 7577.45724177377 Leave Link 401 at Mon Jun 2 19:56:48 2008, MaxMem= 62914560 cpu: 27.4 (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= 187119 LGW= 187118. 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= -977.305102412586 Grad=1.357D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773051024126D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773052301300D+02 DE=-1.28D-04 ILin= 3 X=4.243D-01 Y=-9.773052714138D+02 DE=-1.69D-04 ILin= 4 X=6.000D-01 Y=-9.773053181793D+02 DE=-2.16D-04 ILin= 5 X=8.485D-01 Y=-9.773053610782D+02 DE=-2.59D-04 ILin= 6 X=1.200D+00 Y=-9.773053752706D+02 DE=-2.73D-04 ILin= 7 X=1.697D+00 Y=-9.773053023900D+02 DE=-2.00D-04 An expanding polynomial of degree 7 produced 1.1159 Iteration 2 EE= -977.305376830242 Delta-E= -0.000274417656 Grad=1.069D-03 QCNR: CnvC1=1.07D-08 CnvC2=1.07D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.58D-05 Max=4.90D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-05 Max=5.91D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.26D-06 Max=1.92D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.55D-06 Max=9.71D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.22D-06 Max=7.10D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.62D-07 Max=1.50D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-07 Max=1.23D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.05D-07 Max=5.03D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-07 Max=3.24D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.96D-08 Max=1.12D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.07D-08 Max=5.03D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.47D-09 Max=2.10D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.00D-09 Max=1.27D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.58D-09 Max=4.74D-08 Linear equations converged to 1.069D-08 1.069D-07 after 14 iterations. Angle between quadratic step and gradient= 36.63 degrees. ILin= 1 X=0.000D+00 Y=-9.773053768302D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053781888D+02 DE=-1.36D-06 ILin= 3 X=1.414D+00 Y=-9.773053779557D+02 DE=-1.13D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.305378188751 Delta-E= -0.000001358510 Grad=1.686D-05 QCNR: CnvC1=1.69D-10 CnvC2=1.69D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.04D-08 Max=1.09D-07 LinEq1: Iter= 1 NonCon= 1 RMS=5.24D-09 Max=2.63D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-09 Max=5.65D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-09 Max=3.33D-08 LinEq1: Iter= 4 NonCon= 1 RMS=8.08D-10 Max=1.49D-08 LinEq1: Iter= 5 NonCon= 1 RMS=3.18D-10 Max=5.36D-09 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-10 Max=5.13D-09 LinEq1: Iter= 7 NonCon= 1 RMS=9.40D-11 Max=2.61D-09 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-11 Max=1.28D-09 Linear equations converged to 1.686D-10 1.686D-09 after 8 iterations. Angle between quadratic step and gradient= 39.81 degrees. ILin= 1 X=0.000D+00 Y=-9.773053781888D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053781888D+02 DE=-3.16D-11 Iteration 4 EE= -977.305378188783 Delta-E= -0.000000000032 Grad=9.560D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305378189 a.u. after 4 cycles Convg = 0.9560D-07 34 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 20:13:36 2008, MaxMem= 62914560 cpu: 1003.9 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12795. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 20:13:52 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 20:13:52 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 Mon Jun 2 20:15:25 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.33984144D+01 4.65588303D-01-6.97116276D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573752 -0.000016834 0.000040915 2 6 0.000246470 -0.000179006 -0.000010517 3 6 0.000027410 -0.000029033 0.000064636 4 6 0.000107818 0.000087289 -0.000077002 5 6 0.000045523 0.000272969 0.000506431 6 7 -0.000727522 -0.000126109 -0.000440248 7 1 0.000074709 0.000058943 0.000131823 8 1 -0.000000667 0.000054477 -0.000079260 9 1 -0.000198139 0.000020555 -0.000137648 10 1 -0.000045876 -0.000076166 0.000055974 11 1 -0.000073829 -0.000078029 -0.000083250 12 47 0.000023776 0.000040796 -0.000061541 13 47 -0.000265084 -0.000134596 0.000025532 14 47 0.000063204 -0.000011816 0.000124526 15 47 0.000226877 0.000197185 -0.000165577 16 47 -0.000078420 -0.000080623 0.000105205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727522 RMS 0.000199325 Leave Link 716 at Mon Jun 2 20:15:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000627627 RMS 0.000121145 Search for a local minimum. Step number 77 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 Trust test= 1.49D+00 RLast= 4.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00087 0.00222 0.00304 0.00357 Eigenvalues --- 0.00522 0.01206 0.01827 0.01915 0.02037 Eigenvalues --- 0.02173 0.02196 0.02327 0.02946 0.03027 Eigenvalues --- 0.03587 0.04353 0.04777 0.05186 0.07192 Eigenvalues --- 0.07656 0.08873 0.10445 0.12010 0.15962 Eigenvalues --- 0.16201 0.16495 0.17299 0.22074 0.24764 Eigenvalues --- 0.25735 0.35176 0.35228 0.35274 0.35342 Eigenvalues --- 0.37960 0.39602 0.41918 0.43378 0.46420 Eigenvalues --- 0.58618 0.769911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44502406D-06. Quartic linear search produced a step of 0.83724. Iteration 1 RMS(Cart)= 0.01475320 RMS(Int)= 0.00006194 Iteration 2 RMS(Cart)= 0.00010389 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66079 0.00002 -0.00001 0.00014 0.00012 2.66090 R2 2.57144 -0.00063 0.00032 -0.00054 -0.00022 2.57122 R3 2.05533 0.00007 -0.00006 0.00007 0.00001 2.05534 R4 2.66177 0.00023 -0.00006 0.00000 -0.00006 2.66171 R5 2.05301 0.00028 -0.00017 0.00014 -0.00001 2.05300 R6 2.66129 -0.00007 -0.00005 0.00009 0.00004 2.66133 R7 2.05611 0.00007 -0.00003 0.00002 -0.00001 2.05610 R8 2.66197 -0.00013 0.00017 -0.00017 -0.00001 2.66196 R9 2.05357 0.00003 -0.00002 0.00003 0.00001 2.05358 R10 2.56717 0.00038 -0.00020 0.00039 0.00018 2.56735 R11 2.05666 -0.00007 0.00006 -0.00008 -0.00002 2.05664 R12 9.92864 -0.00003 0.00665 -0.00405 0.00257 9.93121 R13 7.32239 0.00006 0.01085 0.00341 0.01428 7.33668 R14 5.07605 0.00000 -0.00017 0.00016 0.00001 5.07606 R15 5.23319 -0.00010 0.00139 -0.00071 0.00067 5.23386 R16 5.56755 -0.00015 0.00234 -0.00070 0.00165 5.56920 R17 5.25168 -0.00005 0.00060 -0.00049 0.00012 5.25180 R18 5.06060 0.00015 -0.00069 0.00131 0.00062 5.06122 A1 2.15160 0.00002 -0.00010 0.00001 -0.00007 2.15153 A2 2.10909 0.00001 0.00018 -0.00015 0.00002 2.10911 A3 2.02249 -0.00003 -0.00008 0.00014 0.00005 2.02254 A4 2.07235 0.00005 0.00022 0.00010 0.00030 2.07265 A5 2.10693 -0.00012 -0.00049 -0.00061 -0.00104 2.10589 A6 2.10390 0.00008 0.00027 0.00052 0.00075 2.10465 A7 2.06799 -0.00005 -0.00014 -0.00011 -0.00024 2.06776 A8 2.10217 0.00017 0.00009 0.00029 0.00038 2.10254 A9 2.11302 -0.00011 0.00005 -0.00018 -0.00014 2.11288 A10 2.07430 -0.00009 -0.00001 -0.00002 -0.00002 2.07428 A11 2.10948 -0.00001 0.00018 -0.00012 0.00006 2.10955 A12 2.09940 0.00010 -0.00018 0.00014 -0.00004 2.09936 A13 2.15016 0.00006 0.00018 0.00003 0.00020 2.15036 A14 2.10952 0.00006 -0.00043 0.00029 -0.00013 2.10938 A15 2.02351 -0.00012 0.00025 -0.00032 -0.00007 2.02344 A16 2.04996 0.00001 -0.00016 -0.00001 -0.00017 2.04980 A17 2.05363 0.00005 -0.00018 0.00296 0.00269 2.05633 A18 1.06006 -0.00006 -0.00413 0.00080 -0.00332 1.05674 A19 1.86450 -0.00006 0.00024 0.00157 0.00174 1.86624 A20 2.84246 -0.00015 -0.00489 -0.00186 -0.00672 2.83573 A21 2.42436 0.00014 0.00523 0.00198 0.00719 2.43154 A22 2.43076 -0.00011 -0.00484 -0.00077 -0.00563 2.42512 A23 2.84357 0.00011 0.00501 0.00099 0.00598 2.84954 A24 2.71831 0.00011 0.00091 0.00317 0.00416 2.72247 A25 6.24726 -0.00002 -0.00904 0.00110 -0.00792 6.23934 D1 -0.00171 0.00005 -0.00002 0.00059 0.00058 -0.00113 D2 3.14126 0.00002 -0.00052 0.00014 -0.00038 3.14088 D3 3.13942 0.00004 0.00020 0.00067 0.00087 3.14029 D4 -0.00080 0.00001 -0.00030 0.00022 -0.00008 -0.00088 D5 0.00239 -0.00006 0.00055 -0.00062 -0.00007 0.00232 D6 -3.13876 -0.00006 0.00034 -0.00069 -0.00035 -3.13911 D7 0.00014 -0.00001 -0.00057 -0.00018 -0.00075 -0.00061 D8 3.14025 -0.00003 -0.00038 -0.00036 -0.00074 3.13951 D9 3.14036 0.00002 -0.00007 0.00027 0.00020 3.14057 D10 -0.00271 0.00000 0.00012 0.00009 0.00021 -0.00250 D11 -3.13308 -0.00004 -0.00424 -0.00173 -0.00596 -3.13904 D12 0.00991 -0.00006 -0.00475 -0.00219 -0.00693 0.00298 D13 0.00060 -0.00001 0.00061 -0.00017 0.00045 0.00105 D14 3.13994 0.00005 0.00006 0.00052 0.00057 3.14052 D15 -3.13950 0.00001 0.00042 0.00002 0.00044 -3.13906 D16 -0.00016 0.00006 -0.00014 0.00070 0.00057 0.00040 D17 0.00012 -0.00001 -0.00008 0.00014 0.00007 0.00019 D18 3.13914 0.00008 -0.00044 0.00085 0.00041 3.13955 D19 -3.13923 -0.00007 0.00048 -0.00054 -0.00006 -3.13929 D20 -0.00021 0.00002 0.00011 0.00017 0.00028 0.00006 D21 -0.00158 0.00005 -0.00050 0.00024 -0.00026 -0.00184 D22 -3.14072 -0.00004 -0.00015 -0.00043 -0.00058 -3.14130 D23 3.00738 -0.00004 0.02231 -0.00018 0.02214 3.02952 D24 -2.63652 -0.00001 0.01638 -0.00122 0.01517 -2.62135 D25 2.50816 0.00001 0.00475 -0.00303 0.00174 2.50990 D26 0.07840 -0.00006 -0.00329 -0.00526 -0.00858 0.06982 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.064813 0.001800 NO RMS Displacement 0.014770 0.001200 NO Predicted change in Energy=-2.699164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 20:15:29 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 -2.255190 -0.312873 -0.098670 2 6 0 -3.117032 -0.093878 0.993111 3 6 0 -2.569722 -0.049893 2.290197 4 6 0 -1.180698 -0.228070 2.439236 5 6 0 -0.395579 -0.441279 1.289271 6 7 0 -0.911866 -0.484266 0.033345 7 1 0 -3.209769 0.119555 3.153595 8 1 0 -2.641561 -0.354369 -1.114523 9 1 0 -4.184230 0.038357 0.838625 10 1 0 -0.717290 -0.200476 3.421799 11 1 0 0.680993 -0.580938 1.366376 12 47 0 -4.679961 0.781835 6.017468 13 47 0 -6.406545 0.640589 3.964593 14 47 0 -7.528382 0.829026 1.439345 15 47 0 -9.066259 -0.472191 3.353852 16 47 0 -11.053334 -1.759246 4.606133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408090 0.000000 3 C 2.423794 1.408515 0.000000 4 C 2.757297 2.420470 1.408313 0.000000 5 C 2.324010 2.759475 2.425269 1.408647 0.000000 6 N 1.360633 2.436454 2.833822 2.434382 1.358584 7 H 3.416935 2.172981 1.088039 2.179056 3.421973 8 H 1.087641 2.176246 3.419062 3.844382 3.290930 9 H 2.173265 1.086400 2.172898 3.413816 3.845388 10 H 3.843367 3.415941 2.175937 1.086710 2.170059 11 H 3.292322 3.847278 3.420906 2.177484 1.088328 12 Ag 6.669711 5.334209 4.363190 5.105732 6.496751 13 Ag 5.886675 4.493333 4.242827 5.512781 6.667795 14 Ag 5.610346 4.528894 5.107324 6.512321 7.246590 15 Ag 7.637798 6.411671 6.596567 7.942178 8.913144 16 Ag 10.081395 8.877628 8.958635 10.222959 11.239500 6 7 8 9 10 6 N 0.000000 7 H 3.921851 0.000000 8 H 2.079981 4.331777 0.000000 9 H 3.410275 2.513016 2.519692 0.000000 10 H 3.405879 2.527213 4.929982 4.330069 0.000000 11 H 2.079307 4.338533 4.152778 4.932792 2.514897 12 Ag 7.184099 3.286616 7.504087 5.255371 4.837891 13 Ag 6.849197 3.338947 6.400192 3.882402 5.776645 14 Ag 6.890563 4.700257 5.639475 3.488463 7.168052 15 Ag 8.804547 5.889714 7.826685 5.515545 8.353665 16 Ag 11.197560 8.195198 10.269251 8.038040 10.519802 11 12 13 14 15 11 H 0.000000 12 Ag 7.227007 0.000000 13 Ag 7.646963 2.686138 0.000000 14 Ag 8.329895 5.392118 2.769640 0.000000 15 Ag 9.948407 5.282711 2.947094 2.779132 0.000000 16 Ag 12.230244 7.004916 5.269102 5.399352 2.678281 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2461696 0.0872175 0.0709385 Leave Link 202 at Mon Jun 2 20:15:31 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.7642574745 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 20:15:32 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12791. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 20:15:41 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 20:15:43 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= 7577.84027051592 Leave Link 401 at Mon Jun 2 20:16:11 2008, MaxMem= 62914560 cpu: 27.4 (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= 187119 LGW= 187118. 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= -977.305206484182 Grad=1.083D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773052064842D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773052878606D+02 DE=-8.14D-05 ILin= 3 X=4.243D-01 Y=-9.773053141575D+02 DE=-1.08D-04 ILin= 4 X=6.000D-01 Y=-9.773053439366D+02 DE=-1.37D-04 ILin= 5 X=8.485D-01 Y=-9.773053712297D+02 DE=-1.65D-04 ILin= 6 X=1.200D+00 Y=-9.773053801857D+02 DE=-1.74D-04 ILin= 7 X=1.697D+00 Y=-9.773053335664D+02 DE=-1.27D-04 An expanding polynomial of degree 7 produced 1.1149 Iteration 2 EE= -977.305381203546 Delta-E= -0.000174719363 Grad=8.905D-04 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-05 Max=2.52D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.57D-06 Max=2.25D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.67D-06 Max=1.50D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.36D-06 Max=7.52D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.06D-06 Max=4.94D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.17D-07 Max=1.79D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.98D-07 Max=1.94D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.48D-07 Max=9.05D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-07 Max=3.08D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-08 Max=1.66D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.72D-08 Max=4.84D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.61D-09 Max=1.93D-07 LinEq1: Iter= 13 NonCon= 1 RMS=6.10D-09 Max=1.33D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.02D-09 Max=6.36D-08 Linear equations converged to 8.905D-09 8.905D-08 after 14 iterations. Angle between quadratic step and gradient= 37.01 degrees. ILin= 1 X=0.000D+00 Y=-9.773053812035D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053821120D+02 DE=-9.08D-07 ILin= 3 X=1.414D+00 Y=-9.773053819562D+02 DE=-7.53D-07 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053812036D+02 DE=-8.39D-11 An expanding polynomial of degree 4 produced 1.0000 Iteration 3 EE= -977.305382112006 Delta-E= -0.000000908461 Grad=1.358D-05 QCNR: CnvC1=1.36D-10 CnvC2=1.36D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.67D-08 Max=9.35D-08 LinEq1: Iter= 1 NonCon= 1 RMS=3.11D-09 Max=7.90D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-09 Max=4.51D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-09 Max=3.38D-08 LinEq1: Iter= 4 NonCon= 1 RMS=6.93D-10 Max=2.20D-08 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-10 Max=1.11D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-10 Max=5.62D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-10 Max=3.07D-09 LinEq1: Iter= 8 NonCon= 1 RMS=7.36D-11 Max=1.60D-09 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-11 Max=9.69D-10 Linear equations converged to 1.358D-10 1.358D-09 after 9 iterations. Angle between quadratic step and gradient= 39.88 degrees. ILin= 1 X=0.000D+00 Y=-9.773053821120D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053821120D+02 DE=-2.21D-11 Iteration 4 EE= -977.305382112028 Delta-E= -0.000000000022 Grad=8.738D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305382112 a.u. after 4 cycles Convg = 0.8738D-07 36 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 20:33:52 2008, MaxMem= 62914560 cpu: 1056.5 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12791. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 20:34:09 2008, MaxMem= 62914560 cpu: 16.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 20:34:09 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 Mon Jun 2 20:35:42 2008, MaxMem= 62914560 cpu: 91.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34069192D+01 4.60797260D-01-6.97320630D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541967 -0.000000123 0.000102402 2 6 0.000189940 -0.000081104 -0.000150160 3 6 0.000030825 -0.000062486 0.000076866 4 6 0.000111139 0.000076608 -0.000106913 5 6 0.000076355 0.000221780 0.000471790 6 7 -0.000637006 -0.000123109 -0.000343498 7 1 0.000046148 0.000044521 0.000080198 8 1 -0.000013515 0.000034966 -0.000066254 9 1 -0.000220822 -0.000007389 -0.000040433 10 1 -0.000041783 -0.000060465 0.000044160 11 1 -0.000064639 -0.000060101 -0.000088669 12 47 0.000021348 0.000031852 -0.000052172 13 47 -0.000258172 -0.000122550 -0.000014539 14 47 0.000028292 -0.000013707 0.000142796 15 47 0.000263574 0.000170382 -0.000133261 16 47 -0.000073651 -0.000049074 0.000077687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637006 RMS 0.000179915 Leave Link 716 at Mon Jun 2 20:35:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000524062 RMS 0.000100034 Search for a local minimum. Step number 78 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 Trust test= 1.45D+00 RLast= 3.70D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00088 0.00220 0.00304 0.00344 Eigenvalues --- 0.00455 0.01205 0.01817 0.01904 0.02011 Eigenvalues --- 0.02169 0.02191 0.02276 0.02961 0.03023 Eigenvalues --- 0.03562 0.04339 0.04775 0.05166 0.06321 Eigenvalues --- 0.07571 0.08748 0.09847 0.12338 0.15946 Eigenvalues --- 0.16103 0.16526 0.17220 0.22077 0.24877 Eigenvalues --- 0.25864 0.35197 0.35221 0.35274 0.35323 Eigenvalues --- 0.37832 0.38727 0.41743 0.43382 0.45985 Eigenvalues --- 0.58189 0.650071000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31797572D-06. Quartic linear search produced a step of 0.85659. Iteration 1 RMS(Cart)= 0.00941810 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00005077 RMS(Int)= 0.00001908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66090 0.00000 0.00010 0.00012 0.00022 2.66112 R2 2.57122 -0.00052 -0.00019 -0.00055 -0.00074 2.57049 R3 2.05534 0.00006 0.00001 0.00009 0.00010 2.05544 R4 2.66171 0.00019 -0.00005 0.00001 -0.00004 2.66167 R5 2.05300 0.00025 -0.00001 0.00025 0.00025 2.05325 R6 2.66133 -0.00003 0.00003 0.00011 0.00014 2.66147 R7 2.05610 0.00004 -0.00001 0.00003 0.00003 2.05612 R8 2.66196 -0.00014 -0.00001 -0.00024 -0.00025 2.66171 R9 2.05358 0.00002 0.00001 0.00002 0.00003 2.05362 R10 2.56735 0.00032 0.00015 0.00038 0.00053 2.56788 R11 2.05664 -0.00006 -0.00002 -0.00008 -0.00010 2.05654 R12 9.93121 -0.00002 0.00220 0.00969 0.01186 9.94307 R13 7.33668 0.00004 0.01224 0.00647 0.01873 7.35540 R14 5.07606 -0.00001 0.00001 0.00016 0.00019 5.07626 R15 5.23386 -0.00010 0.00058 -0.00112 -0.00056 5.23331 R16 5.56920 -0.00017 0.00141 -0.00202 -0.00061 5.56859 R17 5.25180 -0.00008 0.00010 -0.00090 -0.00079 5.25100 R18 5.06122 0.00012 0.00053 0.00113 0.00167 5.06288 A1 2.15153 0.00003 -0.00006 0.00007 0.00002 2.15155 A2 2.10911 -0.00001 0.00002 -0.00020 -0.00019 2.10893 A3 2.02254 -0.00002 0.00004 0.00013 0.00017 2.02271 A4 2.07265 0.00000 0.00025 -0.00005 0.00019 2.07284 A5 2.10589 -0.00002 -0.00089 -0.00012 -0.00098 2.10491 A6 2.10465 0.00002 0.00064 0.00017 0.00078 2.10543 A7 2.06776 -0.00002 -0.00020 -0.00003 -0.00022 2.06753 A8 2.10254 0.00010 0.00032 0.00029 0.00061 2.10316 A9 2.11288 -0.00007 -0.00012 -0.00027 -0.00039 2.11249 A10 2.07428 -0.00007 -0.00002 0.00002 0.00000 2.07428 A11 2.10955 -0.00001 0.00005 -0.00022 -0.00016 2.10939 A12 2.09936 0.00008 -0.00003 0.00020 0.00016 2.09952 A13 2.15036 0.00002 0.00017 -0.00008 0.00009 2.15045 A14 2.10938 0.00008 -0.00011 0.00040 0.00029 2.10967 A15 2.02344 -0.00010 -0.00006 -0.00032 -0.00038 2.02306 A16 2.04980 0.00004 -0.00014 0.00006 -0.00008 2.04971 A17 2.05633 0.00006 0.00231 -0.00085 0.00140 2.05773 A18 1.05674 0.00000 -0.00284 -0.00081 -0.00365 1.05310 A19 1.86624 -0.00005 0.00149 -0.00038 0.00103 1.86727 A20 2.83573 -0.00011 -0.00576 -0.00066 -0.00640 2.82933 A21 2.43154 0.00012 0.00616 0.00076 0.00687 2.43841 A22 2.42512 -0.00006 -0.00483 -0.00037 -0.00521 2.41991 A23 2.84954 0.00005 0.00512 0.00021 0.00531 2.85485 A24 2.72247 0.00002 0.00357 -0.00009 0.00354 2.72601 A25 6.23934 -0.00002 -0.00679 0.00319 -0.00358 6.23575 D1 -0.00113 0.00004 0.00049 0.00034 0.00084 -0.00029 D2 3.14088 0.00003 -0.00032 0.00066 0.00033 3.14122 D3 3.14029 0.00002 0.00075 0.00003 0.00077 3.14107 D4 -0.00088 0.00001 -0.00007 0.00034 0.00027 -0.00061 D5 0.00232 -0.00006 -0.00006 -0.00072 -0.00078 0.00154 D6 -3.13911 -0.00005 -0.00030 -0.00042 -0.00072 -3.13983 D7 -0.00061 0.00001 -0.00064 0.00021 -0.00043 -0.00103 D8 3.13951 -0.00001 -0.00063 0.00007 -0.00056 3.13895 D9 3.14057 0.00001 0.00017 -0.00010 0.00008 3.14064 D10 -0.00250 -0.00001 0.00018 -0.00024 -0.00006 -0.00256 D11 -3.13904 -0.00004 -0.00510 -0.00093 -0.00602 3.13812 D12 0.00298 -0.00005 -0.00594 -0.00061 -0.00654 -0.00356 D13 0.00105 -0.00002 0.00038 -0.00036 0.00003 0.00107 D14 3.14052 0.00003 0.00049 0.00026 0.00075 3.14127 D15 -3.13906 0.00000 0.00037 -0.00021 0.00016 -3.13890 D16 0.00040 0.00005 0.00048 0.00040 0.00089 0.00129 D17 0.00019 -0.00001 0.00006 -0.00003 0.00002 0.00021 D18 3.13955 0.00006 0.00035 0.00077 0.00111 3.14066 D19 -3.13929 -0.00006 -0.00005 -0.00065 -0.00070 -3.13999 D20 0.00006 0.00002 0.00024 0.00015 0.00039 0.00046 D21 -0.00184 0.00005 -0.00022 0.00056 0.00034 -0.00150 D22 -3.14130 -0.00002 -0.00050 -0.00020 -0.00070 3.14118 D23 3.02952 -0.00008 0.01896 -0.00535 0.01361 3.04314 D24 -2.62135 0.00001 0.01299 -0.00562 0.00737 -2.61398 D25 2.50990 0.00004 0.00149 0.00284 0.00437 2.51427 D26 0.06982 -0.00004 -0.00735 -0.00036 -0.00775 0.06207 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.038939 0.001800 NO RMS Displacement 0.009431 0.001200 NO Predicted change in Energy=-2.168029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 20:35:46 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 -2.253165 -0.307166 -0.099893 2 6 0 -3.113934 -0.086669 0.992580 3 6 0 -2.566522 -0.048015 2.289772 4 6 0 -1.178300 -0.233370 2.438238 5 6 0 -0.394477 -0.448032 1.287823 6 7 0 -0.911132 -0.485847 0.031579 7 1 0 -3.205253 0.122914 3.153869 8 1 0 -2.639956 -0.343901 -1.115825 9 1 0 -4.180469 0.051127 0.837429 10 1 0 -0.714871 -0.210757 3.420937 11 1 0 0.681222 -0.594217 1.364254 12 47 0 -4.688608 0.802441 6.020307 13 47 0 -6.415676 0.638085 3.969427 14 47 0 -7.527308 0.817219 1.439316 15 47 0 -9.072609 -0.476843 3.352086 16 47 0 -11.055367 -1.765085 4.611854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408204 0.000000 3 C 2.424015 1.408496 0.000000 4 C 2.757333 2.420357 1.408389 0.000000 5 C 2.323858 2.759202 2.425220 1.408514 0.000000 6 N 1.360244 2.436227 2.833981 2.434570 1.358864 7 H 3.417368 2.173347 1.088053 2.178900 3.421778 8 H 1.087693 2.176280 3.419215 3.844479 3.290979 9 H 2.172889 1.086534 2.173466 3.414168 3.845224 10 H 3.843421 3.415819 2.175921 1.086727 2.170052 11 H 3.291921 3.846940 3.420929 2.177492 1.088274 12 Ag 6.679780 5.343048 4.375319 5.121170 6.511501 13 Ag 5.897403 4.504264 4.255345 5.525765 6.680231 14 Ag 5.608029 4.527081 5.106986 6.512410 7.245763 15 Ag 7.645245 6.420694 6.606177 7.950756 8.920313 16 Ag 10.089839 8.887215 8.966655 10.228744 11.244482 6 7 8 9 10 6 N 0.000000 7 H 3.922024 0.000000 8 H 2.079788 4.332178 0.000000 9 H 3.409736 2.514377 2.518815 0.000000 10 H 3.406162 2.526790 4.930100 4.330527 0.000000 11 H 2.079268 4.338397 4.152550 4.932550 2.515166 12 Ag 7.196796 3.298267 7.512354 5.261644 4.855295 13 Ag 6.860749 3.352216 6.409380 3.892310 5.789694 14 Ag 6.888649 4.701267 5.635881 3.485756 7.168881 15 Ag 8.811104 5.901260 7.833194 5.525874 8.362256 16 Ag 11.203610 8.204545 10.278386 8.050412 10.524262 11 12 13 14 15 11 H 0.000000 12 Ag 7.243242 0.000000 13 Ag 7.659729 2.686240 0.000000 14 Ag 8.329330 5.389240 2.769346 0.000000 15 Ag 9.955022 5.289181 2.946773 2.778712 0.000000 16 Ag 12.233779 7.007963 5.264473 5.401897 2.679162 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2457896 0.0871398 0.0708550 Leave Link 202 at Mon Jun 2 20:35:52 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.3136709435 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 20:35:52 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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 20:36:02 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 20:36:03 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= 7578.19028652250 Leave Link 401 at Mon Jun 2 20:36:31 2008, MaxMem= 62914560 cpu: 27.4 (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= 187119 LGW= 187118. 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= -977.305321161888 Grad=6.515D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=8.38D-05 Max=2.39D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.25D-06 Max=1.60D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.53D-06 Max=1.60D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.49D-06 Max=1.12D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.20D-06 Max=3.89D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.98D-07 Max=1.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.95D-07 Max=2.42D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.09D-07 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-07 Max=8.13D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=4.89D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.11D-08 Max=1.28D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-08 Max=5.44D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=3.00D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.29D-09 Max=1.58D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.68D-09 Max=1.22D-07 LinEq1: Iter= 15 NonCon= 0 RMS=1.66D-09 Max=5.14D-08 Linear equations converged to 1.204D-08 1.204D-07 after 15 iterations. Angle between quadratic step and gradient= 31.04 degrees. ILin= 1 X=0.000D+00 Y=-9.773053211619D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053850213D+02 DE=-6.39D-05 ILin= 3 X=1.414D+00 Y=-9.773053740632D+02 DE=-5.29D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305385021310 Delta-E= -0.000063859422 Grad=1.285D-05 QCNR: CnvC1=1.28D-10 CnvC2=1.28D-09 LinEq1: Iter= 0 NonCon= 1 RMS=7.68D-08 Max=1.52D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.43D-08 Max=1.54D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-08 Max=1.33D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.56D-08 Max=4.10D-07 LinEq1: Iter= 4 NonCon= 1 RMS=9.14D-09 Max=2.72D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.46D-09 Max=1.15D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.60D-09 Max=9.29D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-09 Max=5.68D-08 LinEq1: Iter= 8 NonCon= 1 RMS=8.19D-10 Max=2.28D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.63D-10 Max=1.21D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-10 Max=5.46D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-10 Max=2.93D-09 LinEq1: Iter= 12 NonCon= 1 RMS=7.46D-11 Max=2.17D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.45D-11 Max=7.62D-10 Linear equations converged to 1.285D-10 1.285D-09 after 13 iterations. Angle between quadratic step and gradient= 55.94 degrees. ILin= 1 X=0.000D+00 Y=-9.773053850213D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053850213D+02 DE=-3.50D-11 Iteration 3 EE= -977.305385021345 Delta-E= -0.000000000035 Grad=2.016D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305385021 a.u. after 3 cycles Convg = 0.2016D-06 33 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 20:52:11 2008, MaxMem= 62914560 cpu: 936.1 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 20:52:28 2008, MaxMem= 62914560 cpu: 16.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 20:52:28 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 Mon Jun 2 20:54:01 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34197579D+01 4.59149753D-01-6.97935993D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294688 0.000005099 0.000116664 2 6 0.000061690 0.000010312 -0.000235070 3 6 0.000030548 -0.000055456 0.000067033 4 6 0.000073165 0.000051699 -0.000073958 5 6 0.000063796 0.000094388 0.000254916 6 7 -0.000314976 -0.000074886 -0.000136547 7 1 0.000004544 0.000015588 0.000006069 8 1 -0.000011719 0.000011980 -0.000033345 9 1 -0.000144393 -0.000026062 0.000067997 10 1 -0.000022722 -0.000030915 0.000017580 11 1 -0.000032630 -0.000024163 -0.000058661 12 47 0.000018687 0.000019859 -0.000052776 13 47 -0.000205904 -0.000093660 -0.000003968 14 47 -0.000001556 -0.000007580 0.000099377 15 47 0.000214476 0.000109328 -0.000064629 16 47 -0.000027694 -0.000005529 0.000029318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314976 RMS 0.000106675 Leave Link 716 at Mon Jun 2 20:54:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237090 RMS 0.000055712 Search for a local minimum. Step number 79 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 Trust test= 1.34D+00 RLast= 3.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00092 0.00210 0.00298 0.00350 Eigenvalues --- 0.00469 0.01191 0.01762 0.01856 0.01979 Eigenvalues --- 0.02171 0.02188 0.02256 0.02877 0.02962 Eigenvalues --- 0.03585 0.04293 0.04734 0.04886 0.05327 Eigenvalues --- 0.07593 0.08697 0.09930 0.13596 0.15699 Eigenvalues --- 0.16021 0.16729 0.17132 0.22060 0.24862 Eigenvalues --- 0.25939 0.35110 0.35219 0.35274 0.35335 Eigenvalues --- 0.37132 0.37971 0.41533 0.43389 0.44936 Eigenvalues --- 0.56785 0.616851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32280009D-06. Quartic linear search produced a step of 0.47607. Iteration 1 RMS(Cart)= 0.00330620 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 -0.00002 0.00010 0.00002 0.00012 2.66124 R2 2.57049 -0.00024 -0.00035 -0.00023 -0.00058 2.56990 R3 2.05544 0.00003 0.00005 0.00004 0.00009 2.05553 R4 2.66167 0.00010 -0.00002 0.00007 0.00005 2.66173 R5 2.05325 0.00012 0.00012 0.00006 0.00019 2.05344 R6 2.66147 0.00001 0.00007 0.00000 0.00007 2.66154 R7 2.05612 0.00001 0.00001 0.00000 0.00001 2.05613 R8 2.66171 -0.00008 -0.00012 -0.00007 -0.00020 2.66151 R9 2.05362 0.00001 0.00001 0.00001 0.00003 2.05364 R10 2.56788 0.00015 0.00025 0.00014 0.00039 2.56827 R11 2.05654 -0.00003 -0.00005 -0.00005 -0.00009 2.05644 R12 9.94307 -0.00002 0.00564 0.00280 0.00844 9.95150 R13 7.35540 0.00002 0.00891 0.00434 0.01326 7.36866 R14 5.07626 -0.00002 0.00009 -0.00020 -0.00010 5.07616 R15 5.23331 -0.00006 -0.00026 -0.00075 -0.00101 5.23229 R16 5.56859 -0.00016 -0.00029 -0.00265 -0.00294 5.56565 R17 5.25100 -0.00007 -0.00038 -0.00065 -0.00103 5.24997 R18 5.06288 0.00004 0.00079 0.00052 0.00131 5.06420 A1 2.15155 0.00002 0.00001 0.00002 0.00003 2.15158 A2 2.10893 -0.00001 -0.00009 -0.00007 -0.00016 2.10877 A3 2.02271 -0.00001 0.00008 0.00005 0.00013 2.02284 A4 2.07284 -0.00003 0.00009 -0.00009 0.00000 2.07284 A5 2.10491 0.00007 -0.00046 0.00022 -0.00024 2.10467 A6 2.10543 -0.00004 0.00037 -0.00013 0.00024 2.10567 A7 2.06753 0.00002 -0.00011 0.00007 -0.00003 2.06750 A8 2.10316 0.00000 0.00029 -0.00003 0.00026 2.10342 A9 2.11249 -0.00001 -0.00019 -0.00004 -0.00023 2.11227 A10 2.07428 -0.00003 0.00000 -0.00002 -0.00002 2.07426 A11 2.10939 -0.00001 -0.00008 -0.00011 -0.00018 2.10920 A12 2.09952 0.00004 0.00008 0.00013 0.00020 2.09972 A13 2.15045 -0.00002 0.00004 -0.00008 -0.00004 2.15041 A14 2.10967 0.00007 0.00014 0.00027 0.00041 2.11007 A15 2.02306 -0.00005 -0.00018 -0.00019 -0.00037 2.02270 A16 2.04971 0.00005 -0.00004 0.00010 0.00006 2.04977 A17 2.05773 0.00005 0.00067 -0.00038 0.00027 2.05800 A18 1.05310 0.00003 -0.00174 0.00097 -0.00077 1.05233 A19 1.86727 -0.00004 0.00049 -0.00093 -0.00046 1.86681 A20 2.82933 -0.00008 -0.00305 0.00026 -0.00279 2.82654 A21 2.43841 0.00009 0.00327 -0.00051 0.00274 2.44115 A22 2.41991 -0.00002 -0.00248 0.00051 -0.00198 2.41793 A23 2.85485 0.00001 0.00253 -0.00071 0.00181 2.85667 A24 2.72601 -0.00007 0.00168 -0.00083 0.00087 2.72688 A25 6.23575 -0.00002 -0.00171 0.00214 0.00044 6.23620 D1 -0.00029 0.00001 0.00040 0.00010 0.00050 0.00021 D2 3.14122 0.00002 0.00016 0.00032 0.00048 -3.14149 D3 3.14107 0.00000 0.00037 -0.00001 0.00036 3.14142 D4 -0.00061 0.00001 0.00013 0.00021 0.00034 -0.00027 D5 0.00154 -0.00004 -0.00037 -0.00041 -0.00078 0.00076 D6 -3.13983 -0.00002 -0.00034 -0.00030 -0.00064 -3.14047 D7 -0.00103 0.00002 -0.00020 0.00031 0.00011 -0.00093 D8 3.13895 0.00000 -0.00027 -0.00002 -0.00029 3.13866 D9 3.14064 0.00000 0.00004 0.00009 0.00013 3.14077 D10 -0.00256 -0.00001 -0.00003 -0.00025 -0.00027 -0.00283 D11 3.13812 -0.00003 -0.00287 0.00297 0.00011 3.13823 D12 -0.00356 -0.00002 -0.00311 0.00319 0.00009 -0.00347 D13 0.00107 -0.00002 0.00001 -0.00041 -0.00039 0.00068 D14 3.14127 0.00001 0.00036 -0.00002 0.00034 -3.14158 D15 -3.13890 -0.00001 0.00008 -0.00007 0.00001 -3.13889 D16 0.00129 0.00002 0.00042 0.00032 0.00074 0.00203 D17 0.00021 0.00000 0.00001 0.00010 0.00011 0.00032 D18 3.14066 0.00003 0.00053 0.00040 0.00093 3.14159 D19 -3.13999 -0.00003 -0.00033 -0.00028 -0.00062 -3.14061 D20 0.00046 0.00000 0.00019 0.00002 0.00020 0.00066 D21 -0.00150 0.00003 0.00016 0.00031 0.00047 -0.00103 D22 3.14118 0.00000 -0.00033 0.00002 -0.00031 3.14087 D23 3.04314 -0.00009 0.00648 -0.01029 -0.00381 3.03932 D24 -2.61398 0.00002 0.00351 -0.00732 -0.00381 -2.61779 D25 2.51427 0.00004 0.00208 -0.00329 -0.00120 2.51307 D26 0.06207 -0.00001 -0.00369 0.00033 -0.00337 0.05870 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008459 0.001800 NO RMS Displacement 0.003305 0.001200 NO Predicted change in Energy=-9.989169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 20:54:05 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 -2.251905 -0.308640 -0.100628 2 6 0 -3.112679 -0.088604 0.992015 3 6 0 -2.564916 -0.048386 2.289043 4 6 0 -1.176341 -0.231647 2.437148 5 6 0 -0.392747 -0.446309 1.286704 6 7 0 -0.909972 -0.485948 0.030526 7 1 0 -3.203356 0.122483 3.153376 8 1 0 -2.639086 -0.346187 -1.116434 9 1 0 -4.179506 0.047653 0.836829 10 1 0 -0.712827 -0.208060 3.419800 11 1 0 0.683043 -0.591796 1.362470 12 47 0 -4.692201 0.800696 6.023541 13 47 0 -6.420152 0.635109 3.973574 14 47 0 -7.527428 0.819171 1.442492 15 47 0 -9.076652 -0.474228 3.351741 16 47 0 -11.059700 -1.763425 4.611554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408267 0.000000 3 C 2.424094 1.408525 0.000000 4 C 2.757367 2.420388 1.408425 0.000000 5 C 2.323814 2.759135 2.425148 1.408411 0.000000 6 N 1.359935 2.436034 2.833936 2.434635 1.359072 7 H 3.417552 2.173536 1.088059 2.178802 3.421624 8 H 1.087741 2.176280 3.419277 3.844566 3.291069 9 H 2.172883 1.086632 2.173718 3.414386 3.845248 10 H 3.843474 3.415802 2.175854 1.086741 2.170095 11 H 3.291619 3.846810 3.420975 2.177602 1.088224 12 Ag 6.685141 5.348083 4.380954 5.127301 6.517511 13 Ag 5.904580 4.511411 4.262354 5.532579 6.687178 14 Ag 5.611089 4.529568 5.108407 6.513821 7.247715 15 Ag 7.650062 6.425417 6.611610 7.956773 8.926106 16 Ag 10.094469 8.891637 8.971999 10.234997 11.250480 6 7 8 9 10 6 N 0.000000 7 H 3.921987 0.000000 8 H 2.079636 4.332357 0.000000 9 H 3.409503 2.514927 2.518579 0.000000 10 H 3.406357 2.526455 4.930210 4.330704 0.000000 11 H 2.079177 4.338391 4.152328 4.932503 2.515614 12 Ag 7.202564 3.303707 7.517304 5.266109 4.861324 13 Ag 6.867785 3.359061 6.416196 3.899329 5.795788 14 Ag 6.891132 4.702137 5.639330 3.488645 7.169640 15 Ag 8.816193 5.906862 7.837298 5.529844 8.368336 16 Ag 11.208689 8.210059 10.282273 8.053919 10.530774 11 12 13 14 15 11 H 0.000000 12 Ag 7.249680 0.000000 13 Ag 7.666717 2.686187 0.000000 14 Ag 8.331210 5.387473 2.768811 0.000000 15 Ag 9.961058 5.290308 2.945216 2.778167 0.000000 16 Ag 12.240150 7.008100 5.261690 5.402749 2.679857 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2457606 0.0870855 0.0708084 Leave Link 202 at Mon Jun 2 20:54:07 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.1027151627 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 20:54:08 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12786. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 20:54:17 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 20:54:18 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 Mon Jun 2 20:54:19 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= 187119 LGW= 187118. 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= -977.305381676954 Grad=1.791D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.32D-05 Max=6.51D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.95D-06 Max=2.79D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.98D-06 Max=7.78D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-06 Max=4.34D-05 LinEq1: Iter= 4 NonCon= 1 RMS=8.99D-07 Max=2.65D-05 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-07 Max=1.51D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-07 Max=8.60D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-07 Max=4.60D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.23D-07 Max=4.77D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.56D-08 Max=2.90D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.39D-08 Max=9.49D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.32D-08 Max=6.13D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-08 Max=2.58D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.26D-09 Max=8.43D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 31.92 degrees. ILin= 1 X=0.000D+00 Y=-9.773053816770D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053864412D+02 DE=-4.76D-06 ILin= 3 X=1.414D+00 Y=-9.773053856237D+02 DE=-3.95D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053816766D+02 DE= 3.97D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053705124D+02 DE= 1.12D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053435595D+02 DE= 3.81D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773052831129D+02 DE= 9.86D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773051529677D+02 DE= 2.29D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.773048795881D+02 DE= 5.02D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.773043143079D+02 DE= 1.07D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.773031575364D+02 DE= 2.22D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.773008069152D+02 DE= 4.57D-03 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.772960533804D+02 DE= 9.33D-03 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.772864734538D+02 DE= 1.89D-02 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.772671995456D+02 DE= 3.82D-02 Reject polynomial minimum 1.000D+00. ILin=16 X=1.280D+02 Y=-9.772285925949D+02 DE= 7.68D-02 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -977.305386441192 Delta-E= -0.000004764238 Grad=1.644D-05 QCNR: CnvC1=1.64D-10 CnvC2=1.64D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.14D-08 Max=3.49D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-08 Max=6.30D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-09 Max=1.31D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.78D-09 Max=5.59D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.52D-09 Max=5.02D-08 LinEq1: Iter= 5 NonCon= 1 RMS=7.17D-10 Max=1.63D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.03D-10 Max=9.24D-09 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-10 Max=6.34D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-10 Max=2.90D-09 LinEq1: Iter= 9 NonCon= 1 RMS=8.28D-11 Max=2.38D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.17D-11 Max=7.40D-10 Linear equations converged to 1.644D-10 1.644D-09 after 10 iterations. Angle between quadratic step and gradient= 41.03 degrees. ILin= 1 X=0.000D+00 Y=-9.773053864412D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053864412D+02 DE=-3.05D-11 Iteration 3 EE= -977.305386441223 Delta-E= -0.000000000030 Grad=9.888D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305386441 a.u. after 3 cycles Convg = 0.9888D-07 41 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 21:14:37 2008, MaxMem= 62914560 cpu: 1212.8 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12786. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 21:14:52 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 21:14:53 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 Mon Jun 2 21:16:25 2008, MaxMem= 62914560 cpu: 91.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34281478D+01 4.59270863D-01-6.98409583D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070805 0.000003248 0.000094375 2 6 -0.000003217 0.000036158 -0.000207416 3 6 0.000001586 -0.000008372 0.000027803 4 6 0.000052113 0.000013824 -0.000033743 5 6 0.000023990 0.000004656 0.000071781 6 7 -0.000050969 -0.000028722 0.000001219 7 1 -0.000016150 -0.000006817 -0.000022380 8 1 -0.000003761 -0.000002645 -0.000007586 9 1 -0.000081299 -0.000021594 0.000104567 10 1 -0.000006089 -0.000008770 -0.000003764 11 1 -0.000004758 0.000000928 -0.000020308 12 47 0.000026053 0.000014823 -0.000045184 13 47 -0.000145511 -0.000070946 0.000021580 14 47 -0.000004492 0.000003465 0.000037360 15 47 0.000129906 0.000045590 -0.000018149 16 47 0.000011794 0.000025174 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207416 RMS 0.000054561 Leave Link 716 at Mon Jun 2 21:16:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122984 RMS 0.000033938 Search for a local minimum. Step number 80 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 Trust test= 1.42D+00 RLast= 1.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00088 0.00228 0.00295 0.00343 Eigenvalues --- 0.00456 0.01185 0.01476 0.01839 0.01964 Eigenvalues --- 0.02165 0.02184 0.02279 0.02755 0.02965 Eigenvalues --- 0.03670 0.03753 0.04378 0.04819 0.05262 Eigenvalues --- 0.07633 0.08803 0.10200 0.13902 0.15586 Eigenvalues --- 0.16024 0.16813 0.16947 0.22007 0.24697 Eigenvalues --- 0.25821 0.35080 0.35226 0.35274 0.35350 Eigenvalues --- 0.37657 0.38041 0.41536 0.43365 0.44543 Eigenvalues --- 0.57265 0.649101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.77279282D-07. Quartic linear search produced a step of 0.73114. Iteration 1 RMS(Cart)= 0.00563076 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66124 -0.00002 0.00009 0.00000 0.00009 2.66133 R2 2.56990 -0.00002 -0.00043 -0.00002 -0.00045 2.56945 R3 2.05553 0.00001 0.00007 0.00001 0.00007 2.05561 R4 2.66173 0.00002 0.00004 -0.00001 0.00003 2.66176 R5 2.05344 0.00002 0.00014 0.00007 0.00020 2.05364 R6 2.66154 0.00004 0.00005 0.00004 0.00009 2.66163 R7 2.05613 -0.00001 0.00001 -0.00001 0.00000 2.05613 R8 2.66151 -0.00004 -0.00014 -0.00006 -0.00021 2.66130 R9 2.05364 -0.00001 0.00002 -0.00001 0.00001 2.05366 R10 2.56827 0.00002 0.00029 0.00002 0.00031 2.56858 R11 2.05644 -0.00001 -0.00007 0.00000 -0.00007 2.05637 R12 9.95150 -0.00002 0.00617 0.01240 0.01857 9.97007 R13 7.36866 0.00000 0.00970 0.00483 0.01453 7.38319 R14 5.07616 -0.00001 -0.00007 0.00013 0.00006 5.07622 R15 5.23229 -0.00001 -0.00074 -0.00011 -0.00085 5.23145 R16 5.56565 -0.00012 -0.00215 -0.00228 -0.00443 5.56122 R17 5.24997 -0.00004 -0.00075 -0.00044 -0.00119 5.24878 R18 5.06420 -0.00002 0.00096 -0.00004 0.00091 5.06511 A1 2.15158 0.00000 0.00002 0.00005 0.00007 2.15165 A2 2.10877 0.00000 -0.00012 -0.00002 -0.00014 2.10862 A3 2.02284 0.00000 0.00009 -0.00002 0.00007 2.02291 A4 2.07284 -0.00003 0.00000 -0.00009 -0.00009 2.07275 A5 2.10467 0.00010 -0.00018 0.00026 0.00008 2.10475 A6 2.10567 -0.00007 0.00018 -0.00017 0.00001 2.10568 A7 2.06750 0.00003 -0.00003 0.00005 0.00003 2.06752 A8 2.10342 -0.00004 0.00019 0.00002 0.00021 2.10363 A9 2.11227 0.00001 -0.00017 -0.00007 -0.00024 2.11203 A10 2.07426 -0.00001 -0.00001 0.00002 0.00000 2.07426 A11 2.10920 0.00000 -0.00013 -0.00006 -0.00020 2.10900 A12 2.09972 0.00001 0.00015 0.00005 0.00020 2.09992 A13 2.15041 -0.00003 -0.00003 -0.00005 -0.00008 2.15033 A14 2.11007 0.00003 0.00030 0.00007 0.00037 2.11044 A15 2.02270 -0.00001 -0.00027 -0.00002 -0.00029 2.02241 A16 2.04977 0.00004 0.00004 0.00003 0.00007 2.04985 A17 2.05800 0.00002 0.00020 -0.00348 -0.00328 2.05473 A18 1.05233 0.00002 -0.00056 -0.00310 -0.00366 1.04866 A19 1.86681 -0.00004 -0.00034 -0.00279 -0.00313 1.86367 A20 2.82654 -0.00007 -0.00204 -0.00118 -0.00322 2.82332 A21 2.44115 0.00008 0.00200 0.00101 0.00301 2.44416 A22 2.41793 -0.00002 -0.00145 -0.00008 -0.00153 2.41640 A23 2.85667 0.00000 0.00133 -0.00026 0.00107 2.85774 A24 2.72688 -0.00011 0.00064 -0.00280 -0.00217 2.72471 A25 6.23620 -0.00002 0.00032 0.00295 0.00327 6.23947 D1 0.00021 0.00000 0.00037 -0.00002 0.00035 0.00056 D2 -3.14149 0.00001 0.00035 0.00016 0.00051 -3.14097 D3 3.14142 -0.00001 0.00026 -0.00012 0.00015 3.14157 D4 -0.00027 0.00001 0.00025 0.00006 0.00031 0.00003 D5 0.00076 -0.00001 -0.00057 -0.00005 -0.00062 0.00013 D6 -3.14047 0.00000 -0.00047 0.00004 -0.00043 -3.14090 D7 -0.00093 0.00001 0.00008 0.00005 0.00013 -0.00079 D8 3.13866 0.00001 -0.00021 0.00024 0.00003 3.13869 D9 3.14077 0.00000 0.00009 -0.00012 -0.00003 3.14074 D10 -0.00283 0.00000 -0.00020 0.00007 -0.00013 -0.00297 D11 3.13823 -0.00003 0.00008 -0.00114 -0.00106 3.13716 D12 -0.00347 -0.00001 0.00006 -0.00096 -0.00090 -0.00437 D13 0.00068 -0.00001 -0.00029 -0.00002 -0.00031 0.00037 D14 -3.14158 0.00000 0.00025 -0.00002 0.00023 -3.14136 D15 -3.13889 -0.00001 0.00001 -0.00021 -0.00021 -3.13910 D16 0.00203 0.00000 0.00054 -0.00021 0.00033 0.00236 D17 0.00032 0.00000 0.00008 -0.00005 0.00003 0.00035 D18 3.14159 0.00000 0.00068 -0.00008 0.00060 -3.14100 D19 -3.14061 -0.00001 -0.00045 -0.00005 -0.00050 -3.14111 D20 0.00066 -0.00001 0.00015 -0.00008 0.00007 0.00073 D21 -0.00103 0.00001 0.00034 0.00009 0.00043 -0.00060 D22 3.14087 0.00001 -0.00023 0.00011 -0.00012 3.14076 D23 3.03932 -0.00007 -0.00279 -0.00356 -0.00635 3.03297 D24 -2.61779 0.00002 -0.00279 -0.00342 -0.00621 -2.62399 D25 2.51307 0.00004 -0.00088 0.00363 0.00275 2.51582 D26 0.05870 0.00000 -0.00247 0.00244 -0.00003 0.05867 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.015747 0.001800 NO RMS Displacement 0.005638 0.001200 NO Predicted change in Energy=-7.882123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 21:16:30 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251070 -0.312201 -0.102121 2 6 0 -3.113338 -0.091381 0.989248 3 6 0 -2.566768 -0.047215 2.286667 4 6 0 -1.177904 -0.227304 2.436400 5 6 0 -0.392964 -0.443222 1.287242 6 7 0 -0.909204 -0.486985 0.030619 7 1 0 -3.206104 0.124306 3.150207 8 1 0 -2.637348 -0.352617 -1.118202 9 1 0 -4.180417 0.042332 0.832830 10 1 0 -0.715528 -0.200795 3.419521 11 1 0 0.682959 -0.586934 1.363927 12 47 0 -4.691113 0.792363 6.030150 13 47 0 -6.419518 0.629253 3.980327 14 47 0 -7.520277 0.821767 1.447522 15 47 0 -9.075113 -0.471849 3.351136 16 47 0 -11.062718 -1.757636 4.608278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408316 0.000000 3 C 2.424086 1.408540 0.000000 4 C 2.757351 2.420461 1.408473 0.000000 5 C 2.323802 2.759171 2.425097 1.408302 0.000000 6 N 1.359696 2.435914 2.833844 2.434629 1.359235 7 H 3.417641 2.173677 1.088058 2.178703 3.421473 8 H 1.087780 2.176271 3.419267 3.844591 3.291144 9 H 2.173064 1.086740 2.173827 3.414560 3.845393 10 H 3.843470 3.415800 2.175783 1.086748 2.170123 11 H 3.291398 3.846795 3.421034 2.177692 1.088185 12 Ag 6.691683 5.355471 4.385362 5.128099 6.518890 13 Ag 5.910049 4.516270 4.262602 5.530997 6.687470 14 Ag 5.608192 4.523822 5.098681 6.504162 7.240474 15 Ag 7.649709 6.423865 6.608477 7.953770 8.924135 16 Ag 10.095657 8.891931 8.971989 10.235649 11.251693 6 7 8 9 10 6 N 0.000000 7 H 3.921894 0.000000 8 H 2.079502 4.332465 0.000000 9 H 3.409480 2.515201 2.518645 0.000000 10 H 3.406475 2.526101 4.930251 4.330766 0.000000 11 H 2.079106 4.338372 4.152145 4.932592 2.516017 12 Ag 7.206520 3.308417 7.525149 5.275935 4.858705 13 Ag 6.870935 3.357097 6.423696 3.907018 5.791285 14 Ag 6.886707 4.690168 5.639602 3.484255 7.158143 15 Ag 8.815222 5.902630 7.837986 5.528499 8.364258 16 Ag 11.209967 8.209388 10.283652 8.053568 10.530965 11 12 13 14 15 11 H 0.000000 12 Ag 7.249603 0.000000 13 Ag 7.666150 2.686218 0.000000 14 Ag 8.323732 5.385676 2.768362 0.000000 15 Ag 9.959028 5.291012 2.942871 2.777536 0.000000 16 Ag 12.241621 7.008678 5.258409 5.403017 2.680341 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2458238 0.0871319 0.0707971 Leave Link 202 at Mon Jun 2 21:16:32 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.2062083261 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 21:16:34 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12787. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 21:16:44 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 21:16:45 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. Leave Link 401 at Mon Jun 2 21:16:46 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= 187119 LGW= 187118. 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= -977.305367715377 Grad=3.779D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.52D-05 Max=1.20D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.68D-06 Max=2.28D-04 LinEq1: Iter= 2 NonCon= 1 RMS=4.23D-06 Max=1.31D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.77D-06 Max=7.34D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-06 Max=4.92D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-06 Max=2.82D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.75D-07 Max=1.83D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-07 Max=1.24D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-07 Max=8.79D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-07 Max=2.45D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.69D-08 Max=1.17D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.37D-08 Max=7.96D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=4.51D-07 LinEq1: Iter= 13 NonCon= 0 RMS=5.18D-09 Max=8.81D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 31.08 degrees. ILin= 1 X=0.000D+00 Y=-9.773053677154D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053875131D+02 DE=-1.98D-05 ILin= 3 X=1.414D+00 Y=-9.773053841162D+02 DE=-1.64D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305387513103 Delta-E= -0.000019797726 Grad=1.231D-05 QCNR: CnvC1=1.23D-10 CnvC2=1.23D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.66D-08 Max=7.46D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-08 Max=9.25D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-08 Max=3.38D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.62D-09 Max=1.77D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.00D-09 Max=7.45D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-09 Max=3.61D-08 LinEq1: Iter= 6 NonCon= 1 RMS=9.07D-10 Max=2.37D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.23D-10 Max=1.89D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.73D-10 Max=1.02D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-10 Max=5.88D-09 LinEq1: Iter= 10 NonCon= 1 RMS=8.13D-11 Max=2.15D-09 LinEq1: Iter= 11 NonCon= 1 RMS=4.38D-11 Max=1.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.20D-11 Max=4.24D-10 Linear equations converged to 1.231D-10 1.231D-09 after 12 iterations. Angle between quadratic step and gradient= 45.99 degrees. ILin= 1 X=0.000D+00 Y=-9.773053875131D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053875131D+02 DE=-1.80D-11 Iteration 3 EE= -977.305387513121 Delta-E= -0.000000000018 Grad=1.654D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305387513 a.u. after 3 cycles Convg = 0.1654D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 21:30:56 2008, MaxMem= 62914560 cpu: 846.8 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12787. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 21:31:12 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 21:31:13 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 Mon Jun 2 21:32:46 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34270241D+01 4.62222511D-01-6.99050032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114990 -0.000004423 0.000056503 2 6 -0.000045715 0.000046950 -0.000164215 3 6 -0.000005176 0.000017224 0.000002164 4 6 0.000013521 -0.000002247 0.000016170 5 6 -0.000008642 -0.000059433 -0.000084856 6 7 0.000148225 0.000013078 0.000099292 7 1 -0.000027145 -0.000020677 -0.000032960 8 1 0.000003731 -0.000010884 0.000009722 9 1 -0.000003334 -0.000020046 0.000113088 10 1 0.000006131 0.000005166 -0.000016298 11 1 0.000015299 0.000015760 0.000011766 12 47 0.000024634 0.000008671 -0.000041548 13 47 -0.000069482 -0.000038472 0.000055882 14 47 -0.000009233 0.000017746 -0.000024905 15 47 0.000028643 -0.000007646 0.000018450 16 47 0.000043535 0.000039233 -0.000018255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164215 RMS 0.000051185 Leave Link 716 at Mon Jun 2 21:32:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144500 RMS 0.000036247 Search for a local minimum. Step number 81 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 Trust test= 1.36D+00 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00088 0.00212 0.00285 0.00328 Eigenvalues --- 0.00478 0.01115 0.01380 0.01835 0.01959 Eigenvalues --- 0.02163 0.02182 0.02270 0.02572 0.02986 Eigenvalues --- 0.03453 0.03726 0.04389 0.04840 0.05368 Eigenvalues --- 0.07669 0.08950 0.10324 0.11980 0.15890 Eigenvalues --- 0.16070 0.16580 0.17032 0.22012 0.24777 Eigenvalues --- 0.25786 0.35164 0.35230 0.35276 0.35338 Eigenvalues --- 0.37956 0.38837 0.41734 0.43354 0.44992 Eigenvalues --- 0.57756 0.688971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.94884057D-07. Quartic linear search produced a step of 0.53959. Iteration 1 RMS(Cart)= 0.00727511 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66133 -0.00003 0.00005 -0.00009 -0.00004 2.66129 R2 2.56945 0.00014 -0.00024 0.00009 -0.00015 2.56930 R3 2.05561 -0.00001 0.00004 0.00000 0.00004 2.05564 R4 2.66176 -0.00002 0.00002 0.00009 0.00010 2.66186 R5 2.05364 -0.00006 0.00011 -0.00004 0.00007 2.05371 R6 2.66163 0.00003 0.00005 -0.00008 -0.00003 2.66160 R7 2.05613 -0.00001 0.00000 0.00001 0.00001 2.05614 R8 2.66130 0.00001 -0.00011 0.00007 -0.00004 2.66126 R9 2.05366 -0.00001 0.00001 0.00000 0.00001 2.05366 R10 2.56858 -0.00007 0.00017 -0.00009 0.00007 2.56865 R11 2.05637 0.00001 -0.00004 0.00000 -0.00004 2.05634 R12 9.97007 -0.00002 0.01002 -0.00355 0.00647 9.97654 R13 7.38319 0.00000 0.00784 0.00577 0.01361 7.39680 R14 5.07622 -0.00001 0.00003 -0.00039 -0.00036 5.07586 R15 5.23145 0.00003 -0.00046 0.00004 -0.00042 5.23102 R16 5.56122 -0.00007 -0.00239 -0.00155 -0.00395 5.55728 R17 5.24878 -0.00001 -0.00064 -0.00018 -0.00082 5.24796 R18 5.06511 -0.00006 0.00049 -0.00005 0.00044 5.06555 A1 2.15165 -0.00001 0.00004 -0.00002 0.00002 2.15167 A2 2.10862 0.00001 -0.00008 0.00007 -0.00001 2.10861 A3 2.02291 0.00000 0.00004 -0.00004 0.00000 2.02290 A4 2.07275 -0.00002 -0.00005 -0.00006 -0.00011 2.07264 A5 2.10475 0.00010 0.00004 0.00047 0.00051 2.10527 A6 2.10568 -0.00008 0.00000 -0.00040 -0.00040 2.10528 A7 2.06752 0.00003 0.00001 0.00009 0.00011 2.06763 A8 2.10363 -0.00006 0.00011 -0.00018 -0.00007 2.10356 A9 2.11203 0.00003 -0.00013 0.00009 -0.00004 2.11199 A10 2.07426 0.00001 0.00000 -0.00004 -0.00004 2.07422 A11 2.10900 0.00001 -0.00011 0.00001 -0.00010 2.10890 A12 2.09992 -0.00001 0.00011 0.00003 0.00014 2.10006 A13 2.15033 -0.00002 -0.00004 -0.00004 -0.00008 2.15025 A14 2.11044 0.00000 0.00020 0.00002 0.00022 2.11066 A15 2.02241 0.00002 -0.00015 0.00002 -0.00013 2.02228 A16 2.04985 0.00002 0.00004 0.00007 0.00011 2.04996 A17 2.05473 -0.00001 -0.00177 -0.00030 -0.00207 2.05265 A18 1.04866 0.00002 -0.00198 0.00202 0.00005 1.04871 A19 1.86367 -0.00003 -0.00169 -0.00075 -0.00244 1.86123 A20 2.82332 -0.00005 -0.00174 -0.00075 -0.00248 2.82084 A21 2.44416 0.00005 0.00162 0.00050 0.00212 2.44628 A22 2.41640 -0.00002 -0.00083 -0.00041 -0.00124 2.41516 A23 2.85774 0.00000 0.00058 0.00022 0.00079 2.85853 A24 2.72471 -0.00011 -0.00117 -0.00166 -0.00282 2.72189 A25 6.23947 -0.00002 0.00177 0.00050 0.00226 6.24173 D1 0.00056 -0.00001 0.00019 -0.00018 0.00001 0.00057 D2 -3.14097 0.00000 0.00028 0.00007 0.00035 -3.14062 D3 3.14157 -0.00001 0.00008 -0.00022 -0.00014 3.14143 D4 0.00003 0.00000 0.00017 0.00003 0.00020 0.00023 D5 0.00013 0.00001 -0.00034 0.00002 -0.00032 -0.00018 D6 -3.14090 0.00001 -0.00023 0.00006 -0.00017 -3.14107 D7 -0.00079 0.00001 0.00007 0.00029 0.00036 -0.00043 D8 3.13869 0.00001 0.00002 0.00006 0.00007 3.13876 D9 3.14074 -0.00001 -0.00002 0.00004 0.00002 3.14076 D10 -0.00297 0.00000 -0.00007 -0.00019 -0.00027 -0.00323 D11 3.13716 -0.00001 -0.00057 0.00386 0.00328 3.14045 D12 -0.00437 0.00000 -0.00048 0.00412 0.00363 -0.00074 D13 0.00037 0.00000 -0.00017 -0.00025 -0.00042 -0.00005 D14 -3.14136 -0.00001 0.00012 -0.00016 -0.00003 -3.14139 D15 -3.13910 -0.00001 -0.00011 -0.00002 -0.00013 -3.13923 D16 0.00236 -0.00001 0.00018 0.00008 0.00026 0.00261 D17 0.00035 0.00000 0.00002 0.00010 0.00012 0.00046 D18 -3.14100 -0.00001 0.00032 0.00001 0.00033 -3.14066 D19 -3.14111 0.00001 -0.00027 0.00000 -0.00027 -3.14138 D20 0.00073 -0.00001 0.00004 -0.00009 -0.00005 0.00068 D21 -0.00060 -0.00001 0.00023 0.00002 0.00025 -0.00035 D22 3.14076 0.00001 -0.00006 0.00011 0.00004 3.14080 D23 3.03297 -0.00006 -0.00343 -0.00960 -0.01302 3.01995 D24 -2.62399 0.00002 -0.00335 -0.00567 -0.00903 -2.63302 D25 2.51582 0.00002 0.00148 -0.00491 -0.00343 2.51239 D26 0.05867 0.00000 -0.00002 0.00148 0.00147 0.06014 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.025093 0.001800 NO RMS Displacement 0.007278 0.001200 NO Predicted change in Energy=-6.487675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 21:32:49 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 -2.249564 -0.317192 -0.103162 2 6 0 -3.113735 -0.097812 0.986963 3 6 0 -2.568382 -0.048837 2.284782 4 6 0 -1.178875 -0.222408 2.436085 5 6 0 -0.392066 -0.437408 1.288063 6 7 0 -0.907184 -0.486133 0.031122 7 1 0 -3.209191 0.121655 3.147437 8 1 0 -2.634770 -0.361346 -1.119517 9 1 0 -4.181370 0.030904 0.829881 10 1 0 -0.717603 -0.191973 3.419614 11 1 0 0.684377 -0.576494 1.365727 12 47 0 -4.687279 0.779085 6.031410 13 47 0 -6.420222 0.626538 3.984858 14 47 0 -7.519948 0.832593 1.452914 15 47 0 -9.075943 -0.466210 3.351410 16 47 0 -11.064669 -1.753078 4.606166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408294 0.000000 3 C 2.424033 1.408596 0.000000 4 C 2.757378 2.420570 1.408456 0.000000 5 C 2.323846 2.759251 2.425033 1.408278 0.000000 6 N 1.359617 2.435835 2.833688 2.434588 1.359273 7 H 3.417582 2.173690 1.088062 2.178666 3.421406 8 H 1.087800 2.176261 3.419256 3.844637 3.291192 9 H 2.173388 1.086779 2.173667 3.414533 3.845526 10 H 3.843505 3.415860 2.175710 1.086751 2.170189 11 H 3.291334 3.846849 3.421041 2.177786 1.088166 12 Ag 6.691581 5.356439 4.383196 5.122328 6.513681 13 Ag 5.915820 4.521606 4.264161 5.530924 6.689047 14 Ag 5.614296 4.527414 5.097738 6.502988 7.242015 15 Ag 7.652171 6.424504 6.607591 7.953675 8.925691 16 Ag 10.096813 8.891338 8.971074 10.236265 11.253677 6 7 8 9 10 6 N 0.000000 7 H 3.921743 0.000000 8 H 2.079445 4.332452 0.000000 9 H 3.409639 2.514843 2.519123 0.000000 10 H 3.406516 2.525956 4.930306 4.330597 0.000000 11 H 2.079039 4.338407 4.152042 4.932702 2.516318 12 Ag 7.203704 3.306699 7.526562 5.279359 4.850026 13 Ag 6.874857 3.356621 6.431190 3.914220 5.788724 14 Ag 6.891239 4.686092 5.648704 3.489553 7.154686 15 Ag 8.817785 5.899658 7.841485 5.528298 8.363116 16 Ag 11.212078 8.206769 10.285114 8.051257 10.531227 11 12 13 14 15 11 H 0.000000 12 Ag 7.242988 0.000000 13 Ag 7.666972 2.686027 0.000000 14 Ag 8.324906 5.384190 2.768139 0.000000 15 Ag 9.960871 5.290892 2.940784 2.777102 0.000000 16 Ag 12.244381 7.008158 5.255424 5.403124 2.680574 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2460141 0.0871135 0.0708015 Leave Link 202 at Mon Jun 2 21:32:51 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.2523174389 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 21:32:52 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12786. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 21:33:02 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 21:33:02 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 Mon Jun 2 21:33:04 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305342795076 Grad=5.640D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=6.84D-05 Max=2.03D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.28D-06 Max=2.21D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.54D-06 Max=1.55D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.23D-06 Max=8.79D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.80D-06 Max=5.22D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-06 Max=3.82D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.46D-07 Max=1.58D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.69D-05 Max=3.86D-04 LinEq1: Iter= 8 NonCon= 1 RMS=6.37D-06 Max=2.43D-04 LinEq1: Iter= 9 NonCon= 1 RMS=3.24D-06 Max=7.64D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-06 Max=3.15D-05 LinEq1: Iter= 11 NonCon= 1 RMS=6.99D-07 Max=1.89D-05 LinEq1: Iter= 12 NonCon= 1 RMS=3.55D-07 Max=8.33D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.00D-07 Max=4.69D-06 LinEq1: Iter= 14 NonCon= 1 RMS=8.03D-08 Max=1.87D-06 LinEq1: Iter= 15 NonCon= 1 RMS=4.43D-08 Max=9.98D-07 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-08 Max=4.49D-07 LinEq1: Iter= 17 NonCon= 1 RMS=9.41D-09 Max=1.69D-07 LinEq1: Iter= 18 NonCon= 0 RMS=2.89D-09 Max=3.83D-08 Linear equations converged to 1.204D-08 1.204D-07 after 18 iterations. Angle between quadratic step and gradient= 29.54 degrees. ILin= 1 X=0.000D+00 Y=-9.773053427951D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053883929D+02 DE=-4.56D-05 ILin= 3 X=1.414D+00 Y=-9.773053805657D+02 DE=-3.78D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 2 EE= -977.305388392906 Delta-E= -0.000045597831 Grad=5.932D-05 QCNR: CnvC1=5.93D-10 CnvC2=5.93D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.06D-07 Max=1.16D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.95D-07 Max=7.78D-06 LinEq1: Iter= 2 NonCon= 1 RMS=9.37D-08 Max=2.37D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.04D-08 Max=1.72D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-08 Max=1.24D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-08 Max=2.80D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-08 Max=3.07D-07 LinEq1: Iter= 7 NonCon= 1 RMS=8.68D-09 Max=2.74D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-09 Max=7.44D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.42D-09 Max=5.95D-08 LinEq1: Iter= 10 NonCon= 1 RMS=8.49D-10 Max=1.89D-08 LinEq1: Iter= 11 NonCon= 1 RMS=5.94D-10 Max=1.38D-08 LinEq1: Iter= 12 NonCon= 0 RMS=2.12D-10 Max=4.58D-09 Linear equations converged to 5.932D-10 5.932D-09 after 12 iterations. Angle between quadratic step and gradient= 31.32 degrees. ILin= 1 X=0.000D+00 Y=-9.773053883929D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053883982D+02 DE=-5.32D-09 Iteration 3 EE= -977.305388398222 Delta-E= -0.000000005316 Grad=6.969D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305388398 a.u. after 3 cycles Convg = 0.6969D-06 35 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 21:50:32 2008, MaxMem= 62914560 cpu: 1044.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12786. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 21:50:47 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 21:50:48 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 Mon Jun 2 21:52:21 2008, MaxMem= 62914560 cpu: 91.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34259588D+01 4.63307737D-01-6.99431546D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195162 -0.000014733 0.000008988 2 6 -0.000055679 0.000022033 -0.000049835 3 6 -0.000041365 0.000059849 -0.000033322 4 6 0.000014856 -0.000031114 0.000034396 5 6 -0.000033649 -0.000076296 -0.000134720 6 7 0.000221782 0.000034215 0.000116293 7 1 -0.000020131 -0.000025079 -0.000019985 8 1 0.000008438 -0.000009476 0.000018744 9 1 0.000031429 -0.000004604 0.000069002 10 1 0.000012471 0.000013048 -0.000021603 11 1 0.000024307 0.000022111 0.000030390 12 47 0.000035006 0.000007139 -0.000022034 13 47 -0.000017885 -0.000021028 0.000057983 14 47 0.000002293 0.000023832 -0.000064573 15 47 -0.000042222 -0.000046119 0.000035454 16 47 0.000055512 0.000046221 -0.000025176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221782 RMS 0.000060273 Leave Link 716 at Mon Jun 2 21:52:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198664 RMS 0.000038814 Search for a local minimum. Step number 82 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 Trust test= 1.36D+00 RLast= 2.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00082 0.00250 0.00274 0.00339 Eigenvalues --- 0.00440 0.00910 0.01329 0.01830 0.01956 Eigenvalues --- 0.02169 0.02181 0.02264 0.02369 0.02987 Eigenvalues --- 0.03514 0.03789 0.04432 0.04856 0.05728 Eigenvalues --- 0.07584 0.09027 0.09802 0.10891 0.15818 Eigenvalues --- 0.16033 0.16626 0.17036 0.22057 0.24936 Eigenvalues --- 0.25923 0.35195 0.35231 0.35280 0.35340 Eigenvalues --- 0.38019 0.38613 0.41704 0.43352 0.45109 Eigenvalues --- 0.57710 0.668951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02036698D-06. Quartic linear search produced a step of 0.58738. Iteration 1 RMS(Cart)= 0.00964569 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66129 -0.00001 -0.00002 -0.00003 -0.00006 2.66123 R2 2.56930 0.00020 -0.00009 0.00015 0.00007 2.56937 R3 2.05564 -0.00002 0.00002 -0.00002 0.00000 2.05565 R4 2.66186 -0.00005 0.00006 -0.00002 0.00004 2.66190 R5 2.05371 -0.00009 0.00004 -0.00001 0.00004 2.05375 R6 2.66160 0.00005 -0.00002 0.00004 0.00002 2.66161 R7 2.05614 -0.00001 0.00000 -0.00001 0.00000 2.05614 R8 2.66126 0.00002 -0.00003 -0.00001 -0.00004 2.66122 R9 2.05366 -0.00001 0.00000 -0.00002 -0.00001 2.05365 R10 2.56865 -0.00009 0.00004 -0.00008 -0.00004 2.56862 R11 2.05634 0.00002 -0.00002 0.00003 0.00000 2.05634 R12 9.97654 -0.00002 0.00380 0.00965 0.01345 9.98999 R13 7.39680 -0.00001 0.00800 0.00399 0.01198 7.40879 R14 5.07586 0.00001 -0.00021 0.00021 0.00000 5.07586 R15 5.23102 0.00005 -0.00025 0.00039 0.00014 5.23117 R16 5.55728 -0.00002 -0.00232 -0.00155 -0.00387 5.55341 R17 5.24796 0.00002 -0.00048 -0.00012 -0.00060 5.24737 R18 5.06555 -0.00007 0.00026 -0.00044 -0.00018 5.06537 A1 2.15167 -0.00002 0.00001 0.00002 0.00003 2.15170 A2 2.10861 0.00001 -0.00001 0.00003 0.00002 2.10864 A3 2.02290 0.00001 0.00000 -0.00005 -0.00005 2.02285 A4 2.07264 0.00000 -0.00007 -0.00007 -0.00013 2.07250 A5 2.10527 0.00005 0.00030 0.00026 0.00057 2.10583 A6 2.10528 -0.00005 -0.00023 -0.00019 -0.00043 2.10485 A7 2.06763 0.00001 0.00006 0.00005 0.00011 2.06774 A8 2.10356 -0.00003 -0.00004 0.00000 -0.00004 2.10352 A9 2.11199 0.00002 -0.00002 -0.00005 -0.00007 2.11192 A10 2.07422 0.00002 -0.00002 0.00002 -0.00001 2.07421 A11 2.10890 0.00001 -0.00006 -0.00001 -0.00007 2.10883 A12 2.10006 -0.00003 0.00008 0.00000 0.00008 2.10014 A13 2.15025 -0.00001 -0.00005 -0.00003 -0.00008 2.15017 A14 2.11066 -0.00003 0.00013 -0.00006 0.00007 2.11073 A15 2.02228 0.00004 -0.00008 0.00009 0.00001 2.02229 A16 2.04996 0.00000 0.00007 0.00002 0.00008 2.05004 A17 2.05265 -0.00005 -0.00122 -0.00452 -0.00574 2.04691 A18 1.04871 -0.00001 0.00003 -0.00374 -0.00371 1.04500 A19 1.86123 -0.00003 -0.00143 -0.00357 -0.00500 1.85623 A20 2.82084 -0.00004 -0.00146 -0.00236 -0.00382 2.81702 A21 2.44628 0.00004 0.00125 0.00218 0.00343 2.44971 A22 2.41516 -0.00002 -0.00073 -0.00017 -0.00091 2.41425 A23 2.85853 0.00000 0.00047 -0.00018 0.00028 2.85881 A24 2.72189 -0.00009 -0.00166 -0.00410 -0.00575 2.71615 A25 6.24173 -0.00001 0.00133 0.00314 0.00445 6.24619 D1 0.00057 -0.00001 0.00001 -0.00016 -0.00016 0.00041 D2 -3.14062 -0.00001 0.00021 -0.00005 0.00016 -3.14046 D3 3.14143 0.00000 -0.00008 -0.00012 -0.00020 3.14122 D4 0.00023 0.00000 0.00012 -0.00001 0.00011 0.00035 D5 -0.00018 0.00002 -0.00019 0.00020 0.00002 -0.00016 D6 -3.14107 0.00001 -0.00010 0.00016 0.00006 -3.14101 D7 -0.00043 0.00000 0.00021 -0.00002 0.00020 -0.00024 D8 3.13876 0.00001 0.00004 0.00033 0.00037 3.13913 D9 3.14076 -0.00001 0.00001 -0.00013 -0.00012 3.14064 D10 -0.00323 0.00001 -0.00016 0.00021 0.00005 -0.00318 D11 3.14045 -0.00001 0.00193 -0.00084 0.00108 3.14153 D12 -0.00074 0.00000 0.00213 -0.00072 0.00141 0.00067 D13 -0.00005 0.00001 -0.00025 0.00015 -0.00010 -0.00015 D14 -3.14139 0.00000 -0.00002 -0.00010 -0.00012 -3.14152 D15 -3.13923 -0.00001 -0.00008 -0.00020 -0.00028 -3.13951 D16 0.00261 -0.00002 0.00015 -0.00045 -0.00030 0.00231 D17 0.00046 0.00000 0.00007 -0.00011 -0.00004 0.00042 D18 -3.14066 -0.00002 0.00020 -0.00041 -0.00022 -3.14088 D19 -3.14138 0.00001 -0.00016 0.00014 -0.00002 -3.14140 D20 0.00068 -0.00001 -0.00003 -0.00016 -0.00019 0.00048 D21 -0.00035 -0.00002 0.00015 -0.00006 0.00009 -0.00026 D22 3.14080 0.00001 0.00003 0.00023 0.00025 3.14105 D23 3.01995 -0.00003 -0.00765 -0.00491 -0.01256 3.00738 D24 -2.63302 0.00001 -0.00530 -0.00461 -0.00992 -2.64294 D25 2.51239 0.00001 -0.00201 0.00405 0.00204 2.51443 D26 0.06014 0.00001 0.00086 0.00377 0.00464 0.06478 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.031948 0.001800 NO RMS Displacement 0.009671 0.001200 NO Predicted change in Energy=-6.471305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 21:52:24 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 -2.249128 -0.323165 -0.104615 2 6 0 -3.116353 -0.103722 0.983029 3 6 0 -2.573653 -0.048462 2.281732 4 6 0 -1.183738 -0.215812 2.436344 5 6 0 -0.393785 -0.431261 1.290593 6 7 0 -0.906304 -0.486192 0.032867 7 1 0 -3.216843 0.121904 3.142637 8 1 0 -2.632090 -0.372291 -1.121591 9 1 0 -4.184307 0.020042 0.824010 10 1 0 -0.724625 -0.180270 3.420704 11 1 0 0.683098 -0.565464 1.370733 12 47 0 -4.677156 0.762178 6.034880 13 47 0 -6.415003 0.620453 3.991708 14 47 0 -7.510443 0.840520 1.459004 15 47 0 -9.070849 -0.462089 3.350798 16 47 0 -11.065244 -1.744486 4.600919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408263 0.000000 3 C 2.423929 1.408619 0.000000 4 C 2.757364 2.420679 1.408465 0.000000 5 C 2.323916 2.759393 2.425019 1.408258 0.000000 6 N 1.359652 2.435858 2.833558 2.434497 1.359253 7 H 3.417486 2.173687 1.088060 2.178628 3.421362 8 H 1.087802 2.176250 3.419194 3.844621 3.291218 9 H 2.173719 1.086799 2.173443 3.414478 3.845703 10 H 3.843488 3.415916 2.175668 1.086744 2.170213 11 H 3.291399 3.846992 3.421058 2.177812 1.088168 12 Ag 6.690791 5.357899 4.378125 5.109783 6.502293 13 Ag 5.918175 4.523016 4.257633 5.521289 6.682604 14 Ag 5.610749 4.519533 5.083214 6.488315 7.231363 15 Ag 7.648207 6.418005 6.597541 7.943765 8.918343 16 Ag 10.093865 8.886288 8.964499 10.230659 11.250016 6 7 8 9 10 6 N 0.000000 7 H 3.921612 0.000000 8 H 2.079443 4.332413 0.000000 9 H 3.409909 2.514437 2.519656 0.000000 10 H 3.406470 2.525823 4.930288 4.330397 0.000000 11 H 2.079031 4.338394 4.152044 4.932885 2.516435 12 Ag 7.197354 3.302655 7.528903 5.286476 4.831627 13 Ag 6.873343 3.346296 6.437530 3.920562 5.774738 14 Ag 6.885396 4.667551 5.650549 3.484191 7.137058 15 Ag 8.813004 5.886745 7.840149 5.522264 8.351273 16 Ag 11.209570 8.198011 10.283390 8.045241 10.524641 11 12 13 14 15 11 H 0.000000 12 Ag 7.228362 0.000000 13 Ag 7.658913 2.686029 0.000000 14 Ag 8.313766 5.382592 2.768214 0.000000 15 Ag 9.953434 5.292227 2.938738 2.776786 0.000000 16 Ag 12.241231 7.010512 5.252506 5.402823 2.680477 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2463651 0.0871997 0.0708357 Leave Link 202 at Mon Jun 2 21:52:26 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.6507187418 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 21:52:29 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12788. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 21:52:39 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 21:52:39 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. Leave Link 401 at Mon Jun 2 21:52:40 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= 187119 LGW= 187118. 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= -977.305327191497 Grad=6.808D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=7.79D-05 Max=2.17D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-05 Max=3.61D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-06 Max=2.19D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.82D-06 Max=1.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-06 Max=5.79D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-06 Max=4.61D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=3.45D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.48D-07 Max=1.91D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.86D-07 Max=1.38D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=4.45D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.44D-08 Max=1.69D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-08 Max=1.27D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-08 Max=5.39D-07 LinEq1: Iter= 13 NonCon= 1 RMS=6.50D-09 Max=1.42D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.04D-09 Max=7.98D-08 Linear equations converged to 1.204D-08 1.204D-07 after 14 iterations. Angle between quadratic step and gradient= 30.16 degrees. ILin= 1 X=0.000D+00 Y=-9.773053271915D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053892209D+02 DE=-6.20D-05 ILin= 3 X=1.414D+00 Y=-9.773053785779D+02 DE=-5.14D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305389220896 Delta-E= -0.000062029399 Grad=1.154D-05 QCNR: CnvC1=1.15D-10 CnvC2=1.15D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.21D-08 Max=1.31D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.82D-08 Max=1.13D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-08 Max=9.93D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-08 Max=3.95D-07 LinEq1: Iter= 4 NonCon= 1 RMS=7.28D-09 Max=2.13D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.98D-09 Max=1.15D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-09 Max=4.82D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-09 Max=3.85D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.38D-10 Max=1.33D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.24D-10 Max=1.15D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.88D-10 Max=5.20D-09 LinEq1: Iter= 11 NonCon= 1 RMS=9.57D-11 Max=2.47D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.59D-11 Max=1.29D-09 LinEq1: Iter= 13 NonCon= 0 RMS=1.85D-11 Max=3.71D-10 Linear equations converged to 1.154D-10 1.154D-09 after 13 iterations. Angle between quadratic step and gradient= 52.98 degrees. ILin= 1 X=0.000D+00 Y=-9.773053892209D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053892209D+02 DE=-2.48D-11 Iteration 3 EE= -977.305389220921 Delta-E= -0.000000000025 Grad=1.849D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305389221 a.u. after 3 cycles Convg = 0.1849D-06 32 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 22:07:47 2008, MaxMem= 62914560 cpu: 902.5 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12788. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 22:08:02 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 22:08:03 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 Mon Jun 2 22:09:36 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34135128D+01 4.67094485D-01-6.99831053D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187215 -0.000021834 -0.000026834 2 6 -0.000032421 -0.000005741 0.000030529 3 6 -0.000034115 0.000054620 -0.000043037 4 6 -0.000009157 -0.000021234 0.000050203 5 6 -0.000040831 -0.000057707 -0.000139178 6 7 0.000194539 0.000038974 0.000084925 7 1 -0.000008225 -0.000016305 0.000005572 8 1 0.000010455 -0.000005537 0.000014953 9 1 0.000057392 0.000002361 0.000020859 10 1 0.000010119 0.000009085 -0.000014559 11 1 0.000020290 0.000013337 0.000032966 12 47 0.000028510 0.000003052 -0.000011482 13 47 0.000031701 0.000002664 0.000057802 14 47 0.000002298 0.000027950 -0.000079775 15 47 -0.000096001 -0.000055561 0.000033343 16 47 0.000052662 0.000031877 -0.000016287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194539 RMS 0.000056775 Leave Link 716 at Mon Jun 2 22:09:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161592 RMS 0.000031754 Search for a local minimum. Step number 83 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 Trust test= 1.27D+00 RLast= 2.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00073 0.00221 0.00262 0.00367 Eigenvalues --- 0.00433 0.01006 0.01304 0.01822 0.01950 Eigenvalues --- 0.02141 0.02194 0.02225 0.02269 0.02966 Eigenvalues --- 0.03556 0.03711 0.04458 0.04785 0.05865 Eigenvalues --- 0.07342 0.08433 0.09492 0.11372 0.15590 Eigenvalues --- 0.16022 0.16797 0.17019 0.22065 0.25038 Eigenvalues --- 0.26083 0.35161 0.35216 0.35277 0.35400 Eigenvalues --- 0.37545 0.38047 0.41574 0.43367 0.44875 Eigenvalues --- 0.57197 0.623961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.10933200D-07. Quartic linear search produced a step of 0.35564. Iteration 1 RMS(Cart)= 0.00619219 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66123 0.00000 -0.00002 -0.00009 -0.00011 2.66112 R2 2.56937 0.00016 0.00002 0.00027 0.00029 2.56966 R3 2.05565 -0.00002 0.00000 -0.00004 -0.00003 2.05561 R4 2.66190 -0.00004 0.00002 0.00002 0.00004 2.66194 R5 2.05375 -0.00008 0.00001 -0.00008 -0.00006 2.05369 R6 2.66161 0.00002 0.00001 -0.00008 -0.00007 2.66154 R7 2.05614 0.00001 0.00000 0.00003 0.00003 2.05617 R8 2.66122 0.00004 -0.00001 0.00012 0.00011 2.66133 R9 2.05365 -0.00001 0.00000 -0.00001 -0.00001 2.05364 R10 2.56862 -0.00008 -0.00001 -0.00021 -0.00022 2.56840 R11 2.05634 0.00002 0.00000 0.00004 0.00004 2.05638 R12 9.98999 -0.00003 0.00478 -0.01766 -0.01288 9.97711 R13 7.40879 0.00000 0.00426 -0.00569 -0.00143 7.40736 R14 5.07586 0.00002 0.00000 -0.00018 -0.00018 5.07568 R15 5.23117 0.00006 0.00005 0.00052 0.00057 5.23174 R16 5.55341 0.00002 -0.00137 0.00025 -0.00113 5.55228 R17 5.24737 0.00004 -0.00021 0.00038 0.00017 5.24753 R18 5.06537 -0.00006 -0.00006 -0.00046 -0.00053 5.06484 A1 2.15170 -0.00002 0.00001 -0.00003 -0.00001 2.15169 A2 2.10864 0.00002 0.00001 0.00012 0.00013 2.10877 A3 2.02285 0.00001 -0.00002 -0.00009 -0.00011 2.02273 A4 2.07250 0.00002 -0.00005 0.00000 -0.00005 2.07246 A5 2.10583 0.00000 0.00020 0.00025 0.00046 2.10629 A6 2.10485 -0.00002 -0.00015 -0.00025 -0.00041 2.10444 A7 2.06774 0.00000 0.00004 0.00003 0.00007 2.06781 A8 2.10352 0.00000 -0.00001 -0.00015 -0.00017 2.10336 A9 2.11192 0.00000 -0.00003 0.00013 0.00010 2.11202 A10 2.07421 0.00001 0.00000 -0.00001 -0.00001 2.07420 A11 2.10883 0.00001 -0.00003 0.00008 0.00005 2.10888 A12 2.10014 -0.00002 0.00003 -0.00007 -0.00004 2.10010 A13 2.15017 0.00001 -0.00003 0.00003 0.00000 2.15017 A14 2.11073 -0.00004 0.00002 -0.00017 -0.00015 2.11058 A15 2.02229 0.00003 0.00000 0.00015 0.00015 2.02244 A16 2.05004 -0.00002 0.00003 -0.00002 0.00001 2.05005 A17 2.04691 -0.00006 -0.00204 0.00112 -0.00093 2.04598 A18 1.04500 0.00001 -0.00132 0.00336 0.00204 1.04704 A19 1.85623 -0.00001 -0.00178 0.00022 -0.00156 1.85467 A20 2.81702 -0.00002 -0.00136 -0.00058 -0.00194 2.81508 A21 2.44971 0.00002 0.00122 0.00046 0.00168 2.45138 A22 2.41425 -0.00003 -0.00032 0.00004 -0.00028 2.41397 A23 2.85881 0.00002 0.00010 -0.00009 0.00001 2.85882 A24 2.71615 -0.00004 -0.00204 -0.00079 -0.00282 2.71332 A25 6.24619 -0.00001 0.00158 0.00090 0.00248 6.24867 D1 0.00041 -0.00001 -0.00006 -0.00023 -0.00029 0.00012 D2 -3.14046 -0.00001 0.00006 -0.00021 -0.00015 -3.14061 D3 3.14122 0.00000 -0.00007 -0.00016 -0.00023 3.14099 D4 0.00035 0.00000 0.00004 -0.00013 -0.00009 0.00026 D5 -0.00016 0.00002 0.00001 0.00034 0.00034 0.00018 D6 -3.14101 0.00001 0.00002 0.00027 0.00029 -3.14072 D7 -0.00024 -0.00001 0.00007 0.00002 0.00009 -0.00015 D8 3.13913 0.00001 0.00013 0.00014 0.00028 3.13941 D9 3.14064 0.00000 -0.00004 -0.00001 -0.00006 3.14058 D10 -0.00318 0.00001 0.00002 0.00012 0.00013 -0.00304 D11 3.14153 0.00000 0.00039 0.00164 0.00202 -3.13963 D12 0.00067 0.00000 0.00050 0.00167 0.00217 0.00284 D13 -0.00015 0.00001 -0.00004 0.00008 0.00004 -0.00011 D14 -3.14152 0.00000 -0.00004 -0.00011 -0.00015 3.14151 D15 -3.13951 0.00000 -0.00010 -0.00005 -0.00015 -3.13966 D16 0.00231 -0.00001 -0.00011 -0.00024 -0.00035 0.00197 D17 0.00042 0.00000 -0.00002 0.00003 0.00002 0.00044 D18 -3.14088 -0.00002 -0.00008 -0.00034 -0.00041 -3.14129 D19 -3.14140 0.00001 -0.00001 0.00022 0.00021 -3.14119 D20 0.00048 -0.00001 -0.00007 -0.00015 -0.00022 0.00027 D21 -0.00026 -0.00002 0.00003 -0.00024 -0.00020 -0.00047 D22 3.14105 0.00000 0.00009 0.00011 0.00020 3.14126 D23 3.00738 -0.00001 -0.00447 -0.00574 -0.01020 2.99718 D24 -2.64294 0.00001 -0.00353 -0.00172 -0.00526 -2.64820 D25 2.51443 -0.00001 0.00072 -0.00567 -0.00494 2.50948 D26 0.06478 0.00001 0.00165 0.00150 0.00315 0.06793 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023694 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-4.665387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 22:09:40 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 -2.249864 -0.327510 -0.103865 2 6 0 -3.117835 -0.108092 0.983112 3 6 0 -2.575480 -0.048845 2.281804 4 6 0 -1.185203 -0.212234 2.437050 5 6 0 -0.394407 -0.427838 1.291840 6 7 0 -0.906465 -0.486534 0.034222 7 1 0 -3.219429 0.121372 3.142193 8 1 0 -2.632380 -0.379892 -1.120827 9 1 0 -4.186118 0.012557 0.824135 10 1 0 -0.726340 -0.173399 3.421397 11 1 0 0.682869 -0.558660 1.372593 12 47 0 -4.668191 0.750961 6.029630 13 47 0 -6.413254 0.620304 3.992003 14 47 0 -7.512061 0.853059 1.461562 15 47 0 -9.069634 -0.458457 3.349662 16 47 0 -11.062633 -1.744907 4.597242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408203 0.000000 3 C 2.423859 1.408638 0.000000 4 C 2.757361 2.420713 1.408428 0.000000 5 C 2.323958 2.759458 2.425025 1.408314 0.000000 6 N 1.359808 2.435932 2.833514 2.434444 1.359136 7 H 3.417373 2.173616 1.088077 2.178668 3.421430 8 H 1.087784 2.176258 3.419170 3.844596 3.291167 9 H 2.173915 1.086765 2.173183 3.414311 3.845747 10 H 3.843481 3.415955 2.175662 1.086739 2.170237 11 H 3.291547 3.847084 3.421025 2.177791 1.088190 12 Ag 6.680656 5.348731 4.366386 5.095643 6.488563 13 Ag 5.916781 4.521480 4.254533 5.517565 6.679522 14 Ag 5.615604 4.523488 5.084885 6.489650 7.233982 15 Ag 7.645472 6.414610 6.594099 7.940890 8.916004 16 Ag 10.088325 8.880367 8.959333 10.226394 11.245950 6 7 8 9 10 6 N 0.000000 7 H 3.921585 0.000000 8 H 2.079493 4.332346 0.000000 9 H 3.410157 2.513906 2.520117 0.000000 10 H 3.406384 2.525932 4.930255 4.330175 0.000000 11 H 2.079044 4.338416 4.152105 4.932964 2.516325 12 Ag 7.185185 3.291290 7.520132 5.279661 4.816172 13 Ag 6.871233 3.342400 6.437114 3.919807 5.770316 14 Ag 6.889535 4.667609 5.656870 3.489219 7.137266 15 Ag 8.810803 5.882529 7.837708 5.518049 8.348470 16 Ag 11.205016 8.192436 10.277584 8.038126 10.520988 11 12 13 14 15 11 H 0.000000 12 Ag 7.213664 0.000000 13 Ag 7.655471 2.685934 0.000000 14 Ag 8.316113 5.381939 2.768516 0.000000 15 Ag 9.951389 5.293167 2.938142 2.776874 0.000000 16 Ag 12.237743 7.012131 5.251405 5.402636 2.680197 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2466175 0.0871909 0.0708918 Leave Link 202 at Mon Jun 2 22:09:42 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1043.8670898407 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 22:09:42 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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 22:09:54 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 22:09:54 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. Leave Link 401 at Mon Jun 2 22:09:55 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= 187119 LGW= 187118. 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= -977.305364901977 Grad=4.069D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-05 Max=1.47D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.57D-06 Max=1.77D-04 LinEq1: Iter= 2 NonCon= 1 RMS=4.15D-06 Max=1.09D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.49D-06 Max=7.48D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.67D-06 Max=4.85D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.17D-07 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.40D-07 Max=1.15D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.53D-07 Max=7.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.74D-07 Max=6.02D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=3.12D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.93D-08 Max=1.27D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.60D-08 Max=6.93D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-08 Max=3.00D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.13D-09 Max=8.86D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 32.61 degrees. ILin= 1 X=0.000D+00 Y=-9.773053649020D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053898862D+02 DE=-2.50D-05 ILin= 3 X=1.414D+00 Y=-9.773053855996D+02 DE=-2.07D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053649020D+02 DE=-4.73D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053063608D+02 DE= 5.85D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773051650309D+02 DE= 2.00D-04 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773048480836D+02 DE= 5.17D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773041657144D+02 DE= 1.20D-03 An expanding polynomial of degree 8 produced 1.0000 Iteration 2 EE= -977.305389886160 Delta-E= -0.000024984183 Grad=1.387D-05 QCNR: CnvC1=1.39D-10 CnvC2=1.39D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.81D-08 Max=6.22D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.63D-08 Max=5.86D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.73D-08 Max=6.49D-07 LinEq1: Iter= 3 NonCon= 1 RMS=7.08D-09 Max=2.26D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.97D-09 Max=1.08D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.43D-09 Max=5.34D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-09 Max=3.54D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.15D-10 Max=2.37D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.51D-10 Max=1.21D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-10 Max=5.40D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-10 Max=2.84D-09 LinEq1: Iter= 11 NonCon= 1 RMS=6.13D-11 Max=1.88D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.92D-11 Max=1.09D-09 Linear equations converged to 1.387D-10 1.387D-09 after 12 iterations. Angle between quadratic step and gradient= 51.03 degrees. ILin= 1 X=0.000D+00 Y=-9.773053898862D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053898862D+02 DE=-2.55D-11 Iteration 3 EE= -977.305389886186 Delta-E= -0.000000000025 Grad=1.994D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305389886 a.u. after 3 cycles Convg = 0.1994D-06 35 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 22:26:59 2008, MaxMem= 62914560 cpu: 1019.4 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 22:27:15 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 22:27:15 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 Mon Jun 2 22:28:48 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34056495D+01 4.69778687D-01-6.99469540D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086202 -0.000023226 -0.000046061 2 6 -0.000009832 -0.000029169 0.000085461 3 6 -0.000036477 0.000042052 -0.000039517 4 6 0.000006213 -0.000016292 0.000028550 5 6 -0.000023763 -0.000005013 -0.000044285 6 7 0.000065453 0.000016606 0.000008357 7 1 0.000007887 -0.000001562 0.000030924 8 1 0.000004552 0.000003287 0.000005272 9 1 0.000040741 0.000008909 -0.000028648 10 1 0.000003641 0.000000727 -0.000004308 11 1 0.000008581 0.000000006 0.000018788 12 47 0.000030548 0.000002785 0.000003479 13 47 0.000029898 0.000005413 0.000028232 14 47 0.000012614 0.000019818 -0.000057754 15 47 -0.000086326 -0.000043770 0.000012827 16 47 0.000032471 0.000019428 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086326 RMS 0.000033207 Leave Link 716 at Mon Jun 2 22:28:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060598 RMS 0.000019887 Search for a local minimum. Step number 84 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 Trust test= 1.43D+00 RLast= 1.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00065 0.00198 0.00277 0.00372 Eigenvalues --- 0.00479 0.00804 0.01258 0.01768 0.01868 Eigenvalues --- 0.02001 0.02180 0.02228 0.02287 0.02980 Eigenvalues --- 0.03612 0.03713 0.04412 0.04749 0.05439 Eigenvalues --- 0.07524 0.08356 0.09689 0.12637 0.15524 Eigenvalues --- 0.16033 0.16924 0.17129 0.22047 0.24853 Eigenvalues --- 0.25963 0.35043 0.35219 0.35275 0.35436 Eigenvalues --- 0.37266 0.38121 0.41537 0.43373 0.44587 Eigenvalues --- 0.57702 0.625171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.36583116D-07. Quartic linear search produced a step of 0.73520. Iteration 1 RMS(Cart)= 0.00639837 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 0.00001 -0.00008 -0.00005 -0.00013 2.66098 R2 2.56966 0.00005 0.00022 0.00012 0.00034 2.57000 R3 2.05561 -0.00001 -0.00003 -0.00002 -0.00004 2.05557 R4 2.66194 -0.00001 0.00003 0.00000 0.00003 2.66197 R5 2.05369 -0.00005 -0.00005 0.00002 -0.00003 2.05366 R6 2.66154 0.00001 -0.00005 -0.00001 -0.00007 2.66148 R7 2.05617 0.00002 0.00002 0.00005 0.00008 2.05625 R8 2.66133 0.00002 0.00008 0.00004 0.00012 2.66145 R9 2.05364 0.00000 -0.00001 0.00000 0.00000 2.05363 R10 2.56840 -0.00001 -0.00016 -0.00009 -0.00025 2.56814 R11 2.05638 0.00001 0.00003 0.00003 0.00006 2.05644 R12 9.97711 -0.00002 -0.00947 -0.01751 -0.02697 9.95014 R13 7.40736 -0.00001 -0.00105 -0.01089 -0.01194 7.39543 R14 5.07568 0.00004 -0.00013 0.00025 0.00012 5.07580 R15 5.23174 0.00004 0.00042 0.00053 0.00095 5.23269 R16 5.55228 0.00004 -0.00083 0.00105 0.00022 5.55251 R17 5.24753 0.00004 0.00012 0.00059 0.00072 5.24825 R18 5.06484 -0.00003 -0.00039 -0.00039 -0.00078 5.06405 A1 2.15169 -0.00002 -0.00001 0.00000 -0.00001 2.15167 A2 2.10877 0.00001 0.00009 0.00004 0.00013 2.10890 A3 2.02273 0.00001 -0.00008 -0.00004 -0.00012 2.02261 A4 2.07246 0.00003 -0.00004 0.00003 -0.00001 2.07245 A5 2.10629 -0.00004 0.00034 0.00003 0.00037 2.10666 A6 2.10444 0.00001 -0.00030 -0.00006 -0.00036 2.10407 A7 2.06781 -0.00001 0.00005 -0.00002 0.00003 2.06784 A8 2.10336 0.00003 -0.00012 0.00000 -0.00013 2.10323 A9 2.11202 -0.00002 0.00007 0.00003 0.00010 2.11212 A10 2.07420 0.00000 -0.00001 0.00001 0.00000 2.07420 A11 2.10888 0.00000 0.00004 0.00005 0.00008 2.10897 A12 2.10010 0.00000 -0.00003 -0.00005 -0.00008 2.10002 A13 2.15017 0.00002 0.00000 0.00003 0.00003 2.15019 A14 2.11058 -0.00003 -0.00011 -0.00013 -0.00024 2.11034 A15 2.02244 0.00001 0.00011 0.00010 0.00021 2.02265 A16 2.05005 -0.00002 0.00001 -0.00004 -0.00003 2.05003 A17 2.04598 -0.00006 -0.00068 0.00220 0.00151 2.04749 A18 1.04704 -0.00001 0.00150 0.00047 0.00198 1.04902 A19 1.85467 0.00000 -0.00115 0.00150 0.00035 1.85502 A20 2.81508 -0.00001 -0.00143 -0.00171 -0.00314 2.81193 A21 2.45138 0.00001 0.00123 0.00175 0.00298 2.45437 A22 2.41397 -0.00003 -0.00021 -0.00060 -0.00081 2.41316 A23 2.85882 0.00003 0.00001 0.00064 0.00065 2.85947 A24 2.71332 0.00000 -0.00208 0.00081 -0.00126 2.71206 A25 6.24867 0.00000 0.00183 0.00106 0.00289 6.25156 D1 0.00012 0.00000 -0.00021 -0.00002 -0.00024 -0.00011 D2 -3.14061 -0.00001 -0.00011 -0.00015 -0.00026 -3.14087 D3 3.14099 0.00001 -0.00017 0.00002 -0.00015 3.14084 D4 0.00026 0.00000 -0.00006 -0.00011 -0.00018 0.00008 D5 0.00018 0.00001 0.00025 0.00014 0.00039 0.00057 D6 -3.14072 0.00000 0.00021 0.00010 0.00031 -3.14042 D7 -0.00015 -0.00001 0.00006 -0.00015 -0.00009 -0.00024 D8 3.13941 0.00000 0.00020 0.00003 0.00024 3.13965 D9 3.14058 0.00000 -0.00004 -0.00002 -0.00006 3.14053 D10 -0.00304 0.00001 0.00010 0.00017 0.00027 -0.00278 D11 -3.13963 0.00000 0.00149 -0.00075 0.00074 -3.13889 D12 0.00284 -0.00001 0.00159 -0.00089 0.00071 0.00355 D13 -0.00011 0.00001 0.00003 0.00020 0.00023 0.00012 D14 3.14151 0.00001 -0.00011 0.00006 -0.00006 3.14146 D15 -3.13966 0.00000 -0.00011 0.00002 -0.00009 -3.13975 D16 0.00197 0.00000 -0.00025 -0.00013 -0.00038 0.00159 D17 0.00044 0.00000 0.00001 -0.00009 -0.00008 0.00036 D18 -3.14129 -0.00001 -0.00030 -0.00017 -0.00048 3.14142 D19 -3.14119 0.00000 0.00016 0.00005 0.00021 -3.14098 D20 0.00027 0.00000 -0.00016 -0.00003 -0.00019 0.00008 D21 -0.00047 -0.00001 -0.00015 -0.00008 -0.00023 -0.00069 D22 3.14126 -0.00001 0.00015 0.00000 0.00015 3.14141 D23 2.99718 0.00000 -0.00750 -0.00084 -0.00834 2.98884 D24 -2.64820 -0.00001 -0.00387 -0.00237 -0.00624 -2.65444 D25 2.50948 0.00000 -0.00363 0.00172 -0.00191 2.50757 D26 0.06793 0.00001 0.00232 0.00059 0.00291 0.07084 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.024156 0.001800 NO RMS Displacement 0.006394 0.001200 NO Predicted change in Energy=-4.199073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 22:28:52 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 -2.252249 -0.331187 -0.101661 2 6 0 -3.119218 -0.111786 0.986027 3 6 0 -2.575184 -0.048498 2.283842 4 6 0 -1.184327 -0.208105 2.437502 5 6 0 -0.394508 -0.423847 1.291564 6 7 0 -0.908046 -0.486237 0.034874 7 1 0 -3.218520 0.121617 3.144762 8 1 0 -2.635923 -0.386784 -1.117991 9 1 0 -4.188065 0.005870 0.828699 10 1 0 -0.724119 -0.166048 3.421085 11 1 0 0.683271 -0.551351 1.371311 12 47 0 -4.658739 0.738178 6.021625 13 47 0 -6.412061 0.616102 3.990482 14 47 0 -7.512523 0.859436 1.461205 15 47 0 -9.071158 -0.455389 3.346683 16 47 0 -11.065054 -1.740088 4.593743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408133 0.000000 3 C 2.423805 1.408653 0.000000 4 C 2.757346 2.420715 1.408393 0.000000 5 C 2.323977 2.759489 2.425047 1.408379 0.000000 6 N 1.359988 2.436019 2.833518 2.434402 1.359002 7 H 3.417305 2.173586 1.088119 2.178733 3.421537 8 H 1.087760 2.176256 3.419151 3.844553 3.291090 9 H 2.174066 1.086752 2.172966 3.414158 3.845774 10 H 3.843462 3.415985 2.175680 1.086736 2.170245 11 H 3.291717 3.847153 3.420980 2.177729 1.088220 12 Ag 6.665537 5.333837 4.350986 5.080643 6.473596 13 Ag 5.911601 4.516568 4.251580 5.515457 6.676570 14 Ag 5.615213 4.524400 5.087081 6.491446 7.234759 15 Ag 7.642252 6.412203 6.594912 7.942913 8.916769 16 Ag 10.084510 8.877122 8.959632 10.228642 11.247108 6 7 8 9 10 6 N 0.000000 7 H 3.921630 0.000000 8 H 2.079555 4.332315 0.000000 9 H 3.410404 2.513476 2.520501 0.000000 10 H 3.406285 2.526092 4.930206 4.330005 0.000000 11 H 2.079084 4.338432 4.152199 4.933036 2.516104 12 Ag 7.169944 3.275778 7.505428 5.265386 4.802257 13 Ag 6.867035 3.340428 6.431290 3.913490 5.769632 14 Ag 6.889440 4.670889 5.655665 3.490080 7.139691 15 Ag 8.809395 5.884478 7.832641 5.513401 8.352383 16 Ag 11.203582 8.193509 10.271591 8.032241 10.525572 11 12 13 14 15 11 H 0.000000 12 Ag 7.198985 0.000000 13 Ag 7.652891 2.685998 0.000000 14 Ag 8.316817 5.381099 2.769020 0.000000 15 Ag 9.952898 5.296164 2.938259 2.777253 0.000000 16 Ag 12.240110 7.015805 5.250324 5.402850 2.679782 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2473083 0.0871504 0.0708997 Leave Link 202 at Mon Jun 2 22:28:54 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.0901729685 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 22:28:55 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 22:29:04 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 22:29:05 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 Mon Jun 2 22:29:06 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305363971212 Grad=4.248D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-05 Max=1.55D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.32D-06 Max=2.43D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.03D-06 Max=1.15D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-06 Max=6.53D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-06 Max=3.46D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.79D-07 Max=1.94D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.26D-07 Max=2.09D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=6.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.94D-07 Max=5.32D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.74D-08 Max=1.95D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.52D-08 Max=1.03D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.67D-08 Max=1.01D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.14D-08 Max=2.79D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.92D-09 Max=1.15D-07 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 30.67 degrees. ILin= 1 X=0.000D+00 Y=-9.773053639712D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053904659D+02 DE=-2.65D-05 ILin= 3 X=1.414D+00 Y=-9.773053859203D+02 DE=-2.19D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305390465925 Delta-E= -0.000026494713 Grad=1.372D-05 QCNR: CnvC1=1.37D-10 CnvC2=1.37D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.41D-08 Max=6.86D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.50D-08 Max=6.74D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-08 Max=7.15D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.54D-09 Max=1.83D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.76D-09 Max=1.22D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-09 Max=4.43D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-09 Max=3.39D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.11D-10 Max=2.10D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-10 Max=8.54D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-10 Max=5.15D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=4.08D-09 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-11 Max=1.32D-09 Linear equations converged to 1.372D-10 1.372D-09 after 11 iterations. Angle between quadratic step and gradient= 49.16 degrees. ILin= 1 X=0.000D+00 Y=-9.773053904659D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053904659D+02 DE=-2.43D-11 Iteration 3 EE= -977.305390465949 Delta-E= -0.000000000024 Grad=1.851D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305390466 a.u. after 3 cycles Convg = 0.1851D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 22:42:56 2008, MaxMem= 62914560 cpu: 826.4 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 22:43:12 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 22:43:12 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 Mon Jun 2 22:44:45 2008, MaxMem= 62914560 cpu: 92.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34009913D+01 4.72988454D-01-6.98703896D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037073 -0.000026919 -0.000062926 2 6 -0.000008260 -0.000031693 0.000128407 3 6 -0.000027120 0.000013560 -0.000021403 4 6 0.000019606 0.000000686 -0.000001231 5 6 0.000005463 0.000042436 0.000072535 6 7 -0.000080972 -0.000007205 -0.000074548 7 1 0.000021209 0.000010937 0.000040613 8 1 -0.000003308 0.000011166 -0.000006259 9 1 0.000035876 0.000006298 -0.000069955 10 1 -0.000003377 -0.000007875 0.000006072 11 1 -0.000005447 -0.000013148 -0.000004168 12 47 0.000022220 -0.000000121 0.000011770 13 47 0.000014069 0.000008721 -0.000009676 14 47 0.000008566 0.000002300 -0.000008177 15 47 -0.000042327 -0.000007943 -0.000016974 16 47 0.000006731 -0.000001201 0.000015919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128407 RMS 0.000034513 Leave Link 716 at Mon Jun 2 22:44:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077058 RMS 0.000023165 Search for a local minimum. Step number 85 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 Trust test= 1.38D+00 RLast= 3.21D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00066 0.00182 0.00281 0.00370 Eigenvalues --- 0.00502 0.00847 0.01195 0.01673 0.01843 Eigenvalues --- 0.01993 0.02178 0.02228 0.02314 0.02991 Eigenvalues --- 0.03541 0.03797 0.04358 0.04830 0.05198 Eigenvalues --- 0.07693 0.08532 0.09826 0.13188 0.15866 Eigenvalues --- 0.16138 0.16797 0.17300 0.22001 0.24554 Eigenvalues --- 0.25846 0.35069 0.35219 0.35273 0.35374 Eigenvalues --- 0.37835 0.38544 0.41688 0.43402 0.44846 Eigenvalues --- 0.58620 0.683701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10092260D-07. Quartic linear search produced a step of 0.49258. Iteration 1 RMS(Cart)= 0.00626216 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66098 0.00003 -0.00007 0.00003 -0.00004 2.66095 R2 2.57000 -0.00006 0.00017 0.00001 0.00017 2.57018 R3 2.05557 0.00001 -0.00002 -0.00001 -0.00003 2.05554 R4 2.66197 0.00002 0.00001 -0.00003 -0.00001 2.66196 R5 2.05366 -0.00002 -0.00001 -0.00002 -0.00003 2.05363 R6 2.66148 0.00000 -0.00003 0.00001 -0.00002 2.66146 R7 2.05625 0.00002 0.00004 0.00005 0.00009 2.05633 R8 2.66145 -0.00001 0.00006 0.00001 0.00007 2.66152 R9 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R10 2.56814 0.00007 -0.00013 0.00001 -0.00012 2.56802 R11 2.05644 0.00000 0.00003 0.00001 0.00003 2.05647 R12 9.95014 -0.00002 -0.01329 -0.02342 -0.03670 9.91343 R13 7.39543 -0.00001 -0.00588 -0.01287 -0.01875 7.37668 R14 5.07580 0.00004 0.00006 0.00018 0.00024 5.07604 R15 5.23269 0.00001 0.00047 0.00012 0.00059 5.23328 R16 5.55251 0.00003 0.00011 0.00062 0.00073 5.55324 R17 5.24825 0.00001 0.00035 0.00021 0.00057 5.24882 R18 5.06405 0.00000 -0.00039 -0.00006 -0.00045 5.06360 A1 2.15167 -0.00001 -0.00001 0.00000 -0.00001 2.15166 A2 2.10890 0.00000 0.00007 0.00001 0.00007 2.10897 A3 2.02261 0.00001 -0.00006 -0.00001 -0.00007 2.02255 A4 2.07245 0.00003 -0.00001 0.00006 0.00005 2.07250 A5 2.10666 -0.00008 0.00018 -0.00027 -0.00008 2.10658 A6 2.10407 0.00005 -0.00018 0.00021 0.00003 2.10411 A7 2.06784 -0.00002 0.00001 -0.00006 -0.00005 2.06779 A8 2.10323 0.00005 -0.00006 0.00003 -0.00003 2.10320 A9 2.11212 -0.00003 0.00005 0.00003 0.00008 2.11220 A10 2.07420 -0.00001 0.00000 0.00002 0.00002 2.07421 A11 2.10897 0.00000 0.00004 0.00003 0.00007 2.10904 A12 2.10002 0.00001 -0.00004 -0.00005 -0.00009 2.09994 A13 2.15019 0.00002 0.00001 0.00004 0.00005 2.15024 A14 2.11034 0.00000 -0.00012 -0.00004 -0.00016 2.11018 A15 2.02265 -0.00001 0.00010 0.00000 0.00011 2.02276 A16 2.05003 -0.00001 -0.00001 -0.00005 -0.00006 2.04996 A17 2.04749 -0.00005 0.00075 0.00382 0.00457 2.05206 A18 1.04902 -0.00001 0.00098 0.00308 0.00406 1.05309 A19 1.85502 0.00001 0.00017 0.00224 0.00241 1.85742 A20 2.81193 0.00000 -0.00155 -0.00050 -0.00205 2.80989 A21 2.45437 0.00000 0.00147 0.00053 0.00200 2.45636 A22 2.41316 -0.00003 -0.00040 -0.00038 -0.00078 2.41238 A23 2.85947 0.00003 0.00032 0.00049 0.00081 2.86028 A24 2.71206 0.00004 -0.00062 0.00232 0.00170 2.71375 A25 6.25156 0.00001 0.00142 0.00116 0.00259 6.25415 D1 -0.00011 0.00000 -0.00012 0.00004 -0.00007 -0.00018 D2 -3.14087 -0.00001 -0.00013 -0.00016 -0.00029 -3.14116 D3 3.14084 0.00001 -0.00007 0.00015 0.00008 3.14092 D4 0.00008 0.00000 -0.00009 -0.00005 -0.00014 -0.00005 D5 0.00057 0.00000 0.00019 0.00006 0.00025 0.00082 D6 -3.14042 -0.00001 0.00015 -0.00004 0.00011 -3.14031 D7 -0.00024 -0.00001 -0.00004 -0.00013 -0.00018 -0.00042 D8 3.13965 -0.00001 0.00012 0.00000 0.00011 3.13976 D9 3.14053 0.00001 -0.00003 0.00007 0.00004 3.14056 D10 -0.00278 0.00001 0.00013 0.00020 0.00033 -0.00245 D11 -3.13889 0.00000 0.00036 -0.00116 -0.00080 -3.13969 D12 0.00355 -0.00001 0.00035 -0.00137 -0.00102 0.00253 D13 0.00012 0.00001 0.00012 0.00012 0.00023 0.00036 D14 3.14146 0.00001 -0.00003 0.00011 0.00008 3.14154 D15 -3.13975 0.00001 -0.00004 -0.00001 -0.00006 -3.13981 D16 0.00159 0.00001 -0.00019 -0.00002 -0.00021 0.00138 D17 0.00036 0.00000 -0.00004 -0.00001 -0.00005 0.00031 D18 3.14142 0.00001 -0.00023 -0.00003 -0.00026 3.14116 D19 -3.14098 -0.00001 0.00010 0.00000 0.00010 -3.14088 D20 0.00008 0.00001 -0.00009 -0.00002 -0.00011 -0.00003 D21 -0.00069 0.00000 -0.00011 -0.00008 -0.00019 -0.00089 D22 3.14141 -0.00001 0.00007 -0.00007 0.00001 3.14141 D23 2.98884 0.00001 -0.00411 -0.00010 -0.00420 2.98463 D24 -2.65444 -0.00001 -0.00307 0.00070 -0.00237 -2.65681 D25 2.50757 -0.00001 -0.00094 -0.00322 -0.00416 2.50342 D26 0.07084 0.00001 0.00143 -0.00088 0.00055 0.07139 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018744 0.001800 NO RMS Displacement 0.006259 0.001200 NO Predicted change in Energy=-3.294943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 22:44:49 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 -2.255718 -0.333579 -0.098194 2 6 0 -3.119660 -0.112989 0.991635 3 6 0 -2.571966 -0.047155 2.287776 4 6 0 -1.180593 -0.205744 2.437675 5 6 0 -0.393905 -0.422759 1.289780 6 7 0 -0.910914 -0.487387 0.034694 7 1 0 -3.213028 0.123840 3.150275 8 1 0 -2.642221 -0.391069 -1.113329 9 1 0 -4.188990 0.003841 0.837120 10 1 0 -0.717499 -0.161828 3.419826 11 1 0 0.684207 -0.549276 1.366787 12 47 0 -4.653427 0.730534 6.011707 13 47 0 -6.413711 0.614144 3.986088 14 47 0 -7.517468 0.865315 1.458673 15 47 0 -9.074907 -0.453494 3.342798 16 47 0 -11.066624 -1.740511 4.590440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408113 0.000000 3 C 2.423820 1.408646 0.000000 4 C 2.757330 2.420665 1.408382 0.000000 5 C 2.323957 2.759455 2.425083 1.408417 0.000000 6 N 1.360079 2.436077 2.833598 2.434413 1.358939 7 H 3.417342 2.173599 1.088165 2.178810 3.421647 8 H 1.087744 2.176270 3.419171 3.844520 3.291027 9 H 2.173983 1.086733 2.172964 3.414111 3.845720 10 H 3.843447 3.415974 2.175715 1.086740 2.170229 11 H 3.291786 3.847141 3.420967 2.177681 1.088238 12 Ag 6.649227 5.316492 4.336466 5.070591 6.462987 13 Ag 5.904950 4.510680 4.252126 5.518634 6.677073 14 Ag 5.616689 4.529450 5.096862 6.500892 7.241050 15 Ag 7.639119 6.411621 6.600487 7.949895 8.920518 16 Ag 10.079424 8.874370 8.962640 10.233450 11.248900 6 7 8 9 10 6 N 0.000000 7 H 3.921756 0.000000 8 H 2.079581 4.332352 0.000000 9 H 3.410421 2.513482 2.520456 0.000000 10 H 3.406247 2.526248 4.930172 4.330019 0.000000 11 H 2.079114 4.338474 4.152244 4.933005 2.515922 12 Ag 7.156424 3.260463 7.487928 5.245964 4.796424 13 Ag 6.863501 3.344152 6.421732 3.903569 5.776644 14 Ag 6.892320 4.683963 5.653470 3.493885 7.151274 15 Ag 8.808830 5.893387 7.825626 5.509970 8.362851 16 Ag 11.201052 8.199320 10.262774 8.026956 10.534086 11 12 13 14 15 11 H 0.000000 12 Ag 7.190517 0.000000 13 Ag 7.654719 2.686127 0.000000 14 Ag 8.323280 5.380614 2.769330 0.000000 15 Ag 9.957616 5.298536 2.938646 2.777553 0.000000 16 Ag 12.243080 7.018202 5.249690 5.403221 2.679544 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2478215 0.0870764 0.0709093 Leave Link 202 at Mon Jun 2 22:44:51 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1769005749 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 22:44:52 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 22:45:01 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 22:45:04 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. Leave Link 401 at Mon Jun 2 22:45:05 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= 187119 LGW= 187118. 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= -977.305367874105 Grad=4.446D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.56D-05 Max=8.45D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.02D-05 Max=3.99D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.33D-06 Max=1.13D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.25D-06 Max=7.97D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.77D-06 Max=4.45D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.06D-07 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.74D-07 Max=2.29D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.19D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.29D-07 Max=4.74D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.80D-08 Max=2.80D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.00D-08 Max=7.87D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-08 Max=7.08D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.12D-08 Max=1.89D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.31D-09 Max=9.96D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 31.44 degrees. ILin= 1 X=0.000D+00 Y=-9.773053678741D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053908989D+02 DE=-2.30D-05 ILin= 3 X=1.414D+00 Y=-9.773053869485D+02 DE=-1.91D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305390898858 Delta-E= -0.000023024752 Grad=1.046D-05 QCNR: CnvC1=1.05D-10 CnvC2=1.05D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.39D-08 Max=3.61D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-08 Max=3.17D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-09 Max=1.33D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-09 Max=6.57D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-09 Max=3.92D-08 LinEq1: Iter= 5 NonCon= 1 RMS=9.46D-10 Max=2.83D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.68D-10 Max=2.11D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-10 Max=7.42D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-10 Max=5.58D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-10 Max=3.59D-09 LinEq1: Iter= 10 NonCon= 1 RMS=5.92D-11 Max=1.61D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.80D-11 Max=7.36D-10 Linear equations converged to 1.046D-10 1.046D-09 after 11 iterations. Angle between quadratic step and gradient= 45.92 degrees. ILin= 1 X=0.000D+00 Y=-9.773053908989D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053908989D+02 DE=-1.77D-11 Iteration 3 EE= -977.305390898875 Delta-E= -0.000000000018 Grad=1.500D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305390899 a.u. after 3 cycles Convg = 0.1500D-06 29 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 22:58:49 2008, MaxMem= 62914560 cpu: 821.1 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 22:59:06 2008, MaxMem= 62914560 cpu: 16.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 22:59:07 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 Mon Jun 2 23:00:40 2008, MaxMem= 62914560 cpu: 91.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34021558D+01 4.76808105D-01-6.97652129D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108048 -0.000020478 -0.000056404 2 6 -0.000012155 -0.000017946 0.000107392 3 6 -0.000012206 -0.000012648 -0.000003350 4 6 0.000028000 0.000010850 -0.000025924 5 6 0.000028220 0.000065676 0.000135787 6 7 -0.000155854 -0.000024265 -0.000104812 7 1 0.000021662 0.000015710 0.000032071 8 1 -0.000011202 0.000011564 -0.000011296 9 1 0.000018556 0.000001751 -0.000067103 10 1 -0.000006450 -0.000011771 0.000010315 11 1 -0.000012346 -0.000019331 -0.000018003 12 47 0.000013065 -0.000001403 0.000015788 13 47 -0.000001305 0.000008958 -0.000033008 14 47 0.000007138 -0.000010383 0.000028657 15 47 -0.000002102 0.000012750 -0.000034904 16 47 -0.000011068 -0.000009038 0.000024794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155854 RMS 0.000045980 Leave Link 716 at Mon Jun 2 23:00:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117825 RMS 0.000027543 Search for a local minimum. Step number 86 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 Trust test= 1.31D+00 RLast= 4.25D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00072 0.00193 0.00276 0.00367 Eigenvalues --- 0.00481 0.00816 0.01281 0.01639 0.01836 Eigenvalues --- 0.01992 0.02176 0.02227 0.02303 0.02991 Eigenvalues --- 0.03381 0.03773 0.04353 0.04931 0.05099 Eigenvalues --- 0.07785 0.08698 0.09887 0.11653 0.15931 Eigenvalues --- 0.16160 0.16652 0.17104 0.22013 0.24603 Eigenvalues --- 0.26000 0.35131 0.35219 0.35266 0.35318 Eigenvalues --- 0.37709 0.38782 0.41745 0.43416 0.45110 Eigenvalues --- 0.58682 0.682661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.53071510D-07. Quartic linear search produced a step of 0.56484. Iteration 1 RMS(Cart)= 0.00710728 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66095 0.00003 -0.00002 0.00004 0.00002 2.66097 R2 2.57018 -0.00012 0.00010 -0.00010 0.00000 2.57018 R3 2.05554 0.00001 -0.00002 0.00001 -0.00001 2.05553 R4 2.66196 0.00004 -0.00001 -0.00001 -0.00002 2.66194 R5 2.05363 0.00001 -0.00002 0.00004 0.00002 2.05365 R6 2.66146 0.00000 -0.00001 0.00002 0.00001 2.66147 R7 2.05633 0.00002 0.00005 0.00004 0.00009 2.05642 R8 2.66152 -0.00003 0.00004 -0.00003 0.00001 2.66153 R9 2.05364 0.00001 0.00000 0.00001 0.00002 2.05366 R10 2.56802 0.00011 -0.00007 0.00008 0.00001 2.56803 R11 2.05647 -0.00001 0.00002 -0.00001 0.00001 2.05648 R12 9.91343 -0.00001 -0.02073 -0.01489 -0.03562 9.87781 R13 7.37668 -0.00001 -0.01059 -0.01060 -0.02119 7.35549 R14 5.07604 0.00003 0.00014 0.00022 0.00036 5.07641 R15 5.23328 -0.00002 0.00033 -0.00005 0.00028 5.23356 R16 5.55324 0.00002 0.00041 0.00083 0.00124 5.55448 R17 5.24882 -0.00001 0.00032 0.00025 0.00057 5.24938 R18 5.06360 0.00002 -0.00025 0.00003 -0.00023 5.06338 A1 2.15166 -0.00001 0.00000 0.00000 0.00000 2.15166 A2 2.10897 0.00000 0.00004 -0.00004 0.00000 2.10898 A3 2.02255 0.00001 -0.00004 0.00004 0.00000 2.02255 A4 2.07250 0.00002 0.00003 0.00004 0.00007 2.07257 A5 2.10658 -0.00007 -0.00005 -0.00021 -0.00026 2.10633 A6 2.10411 0.00005 0.00002 0.00017 0.00019 2.10429 A7 2.06779 -0.00001 -0.00003 -0.00004 -0.00007 2.06772 A8 2.10320 0.00004 -0.00002 0.00005 0.00003 2.10323 A9 2.11220 -0.00003 0.00005 -0.00001 0.00004 2.11224 A10 2.07421 -0.00001 0.00001 0.00001 0.00002 2.07423 A11 2.10904 0.00000 0.00004 0.00000 0.00004 2.10907 A12 2.09994 0.00001 -0.00005 -0.00001 -0.00006 2.09988 A13 2.15024 0.00001 0.00003 0.00002 0.00005 2.15029 A14 2.11018 0.00001 -0.00009 0.00002 -0.00007 2.11011 A15 2.02276 -0.00002 0.00006 -0.00004 0.00002 2.02279 A16 2.04996 0.00001 -0.00004 -0.00002 -0.00006 2.04990 A17 2.05206 -0.00003 0.00258 0.00343 0.00602 2.05808 A18 1.05309 -0.00002 0.00229 0.00115 0.00344 1.05653 A19 1.85742 0.00001 0.00136 0.00254 0.00389 1.86132 A20 2.80989 0.00001 -0.00116 -0.00008 -0.00124 2.80865 A21 2.45636 -0.00001 0.00113 0.00016 0.00129 2.45765 A22 2.41238 -0.00002 -0.00044 -0.00050 -0.00094 2.41144 A23 2.86028 0.00003 0.00046 0.00066 0.00112 2.86140 A24 2.71375 0.00006 0.00096 0.00258 0.00353 2.71729 A25 6.25415 0.00001 0.00146 0.00103 0.00250 6.25665 D1 -0.00018 0.00001 -0.00004 0.00012 0.00008 -0.00010 D2 -3.14116 0.00000 -0.00016 -0.00003 -0.00019 -3.14135 D3 3.14092 0.00001 0.00004 0.00012 0.00017 3.14109 D4 -0.00005 0.00000 -0.00008 -0.00003 -0.00011 -0.00016 D5 0.00082 -0.00001 0.00014 -0.00011 0.00003 0.00085 D6 -3.14031 -0.00001 0.00006 -0.00011 -0.00005 -3.14036 D7 -0.00042 0.00000 -0.00010 -0.00009 -0.00019 -0.00060 D8 3.13976 -0.00001 0.00006 -0.00005 0.00002 3.13978 D9 3.14056 0.00001 0.00002 0.00007 0.00009 3.14065 D10 -0.00245 0.00000 0.00019 0.00011 0.00029 -0.00216 D11 -3.13969 0.00000 -0.00045 -0.00098 -0.00143 -3.14112 D12 0.00253 -0.00001 -0.00057 -0.00114 -0.00171 0.00082 D13 0.00036 0.00000 0.00013 0.00005 0.00018 0.00054 D14 3.14154 0.00001 0.00005 0.00018 0.00023 -3.14141 D15 -3.13981 0.00001 -0.00003 0.00001 -0.00003 -3.13984 D16 0.00138 0.00001 -0.00012 0.00014 0.00002 0.00140 D17 0.00031 0.00000 -0.00003 -0.00004 -0.00007 0.00024 D18 3.14116 0.00002 -0.00015 0.00021 0.00006 3.14122 D19 -3.14088 -0.00001 0.00006 -0.00017 -0.00012 -3.14100 D20 -0.00003 0.00001 -0.00006 0.00007 0.00001 -0.00002 D21 -0.00089 0.00001 -0.00011 0.00007 -0.00004 -0.00093 D22 3.14141 -0.00001 0.00000 -0.00017 -0.00016 3.14125 D23 2.98463 0.00001 -0.00237 0.00070 -0.00167 2.98296 D24 -2.65681 -0.00002 -0.00134 -0.00134 -0.00267 -2.65948 D25 2.50342 0.00000 -0.00235 0.00080 -0.00155 2.50187 D26 0.07139 0.00001 0.00031 -0.00122 -0.00091 0.07048 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.019293 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-2.844237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 23:00:43 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 -2.259313 -0.334919 -0.094523 2 6 0 -3.119296 -0.113480 0.998274 3 6 0 -2.566866 -0.045644 2.292290 4 6 0 -1.174863 -0.203406 2.437177 5 6 0 -0.392342 -0.421391 1.286616 6 7 0 -0.913933 -0.487813 0.033515 7 1 0 -3.204850 0.126040 3.156992 8 1 0 -2.649571 -0.393783 -1.108138 9 1 0 -4.189216 0.002710 0.847329 10 1 0 -0.708091 -0.158181 3.417536 11 1 0 0.686104 -0.547357 1.359845 12 47 0 -4.652404 0.723086 6.003803 13 47 0 -6.416567 0.609898 3.981126 14 47 0 -7.521467 0.864614 1.454402 15 47 0 -9.081084 -0.451841 3.338814 16 47 0 -11.072665 -1.736648 4.588692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408122 0.000000 3 C 2.423870 1.408637 0.000000 4 C 2.757323 2.420609 1.408387 0.000000 5 C 2.323920 2.759389 2.425103 1.408421 0.000000 6 N 1.360080 2.436085 2.833685 2.434454 1.358945 7 H 3.417436 2.173650 1.088213 2.178879 3.421723 8 H 1.087741 2.176276 3.419203 3.844511 3.291002 9 H 2.173845 1.086744 2.173078 3.414150 3.845658 10 H 3.843447 3.415954 2.175750 1.086750 2.170207 11 H 3.291777 3.847083 3.420963 2.177647 1.088244 12 Ag 6.635950 5.301470 4.326169 5.066803 6.458313 13 Ag 5.897995 4.504739 4.254655 5.524554 6.679463 14 Ag 5.615008 4.532531 5.106730 6.510445 7.246130 15 Ag 7.637934 6.413700 6.610238 7.961344 8.927861 16 Ag 10.078319 8.875915 8.971152 10.244332 11.256239 6 7 8 9 10 6 N 0.000000 7 H 3.921891 0.000000 8 H 2.079579 4.332422 0.000000 9 H 3.410335 2.513709 2.520231 0.000000 10 H 3.406263 2.526355 4.930170 4.330137 0.000000 11 H 2.079138 4.338516 4.152258 4.932949 2.515816 12 Ag 7.147502 3.249032 7.472512 5.227113 4.798230 13 Ag 6.860581 3.350886 6.410790 3.892358 5.787424 14 Ag 6.892567 4.698669 5.646729 3.495042 7.163945 15 Ag 8.810713 5.907380 7.819407 5.508584 8.378512 16 Ag 11.203083 8.211083 10.256982 8.025275 10.549292 11 12 13 14 15 11 H 0.000000 12 Ag 7.188883 0.000000 13 Ag 7.658869 2.686318 0.000000 14 Ag 8.328675 5.380390 2.769479 0.000000 15 Ag 9.966113 5.300550 2.939304 2.777853 0.000000 16 Ag 12.251878 7.019443 5.249254 5.403827 2.679425 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2484587 0.0869899 0.0708672 Leave Link 202 at Mon Jun 2 23:00:46 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1556584293 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 23:00:46 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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12791. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 23:00:56 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 23:00:57 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. Leave Link 401 at Mon Jun 2 23:00:58 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305360928162 Grad=5.346D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=4.86D-05 Max=7.61D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-05 Max=4.61D-04 LinEq1: Iter= 2 NonCon= 1 RMS=5.50D-06 Max=1.16D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.76D-06 Max=9.21D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.81D-06 Max=5.57D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.14D-07 Max=2.69D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.90D-07 Max=1.44D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-07 Max=9.30D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.14D-07 Max=6.28D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=2.89D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.22D-08 Max=1.24D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.97D-08 Max=7.49D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-08 Max=3.04D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.81D-09 Max=8.00D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 27.05 degrees. ILin= 1 X=0.000D+00 Y=-9.773053609282D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053912507D+02 DE=-3.03D-05 ILin= 3 X=1.414D+00 Y=-9.773053860481D+02 DE=-2.51D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391250735 Delta-E= -0.000030322573 Grad=1.101D-05 QCNR: CnvC1=1.10D-10 CnvC2=1.10D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-08 Max=5.07D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-08 Max=6.78D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.53D-09 Max=1.77D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.94D-09 Max=8.00D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-09 Max=4.38D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.95D-10 Max=1.99D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.94D-10 Max=1.27D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-10 Max=4.03D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-10 Max=3.76D-09 LinEq1: Iter= 9 NonCon= 1 RMS=5.42D-11 Max=1.27D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-11 Max=9.50D-10 Linear equations converged to 1.101D-10 1.101D-09 after 10 iterations. Angle between quadratic step and gradient= 45.23 degrees. ILin= 1 X=0.000D+00 Y=-9.773053912507D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053912508D+02 DE=-1.64D-11 Iteration 3 EE= -977.305391250752 Delta-E= -0.000000000016 Grad=1.644D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391251 a.u. after 3 cycles Convg = 0.1644D-06 28 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 23:14:18 2008, MaxMem= 62914560 cpu: 796.3 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12791. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 23:14:33 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 23:14:34 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 Mon Jun 2 23:16:07 2008, MaxMem= 62914560 cpu: 92.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34094673D+01 4.79911098D-01-6.96662434D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115866 -0.000015260 -0.000045147 2 6 -0.000034408 0.000008618 0.000073020 3 6 -0.000002099 -0.000027609 0.000011538 4 6 0.000028022 0.000013675 -0.000037820 5 6 0.000040737 0.000052548 0.000142475 6 7 -0.000151338 -0.000025516 -0.000089210 7 1 0.000013390 0.000010648 0.000005847 8 1 -0.000014680 0.000008304 -0.000009786 9 1 0.000018769 -0.000005583 -0.000044285 10 1 -0.000004908 -0.000008463 0.000007151 11 1 -0.000012300 -0.000014607 -0.000024632 12 47 0.000002748 -0.000001459 0.000013949 13 47 -0.000014406 0.000007529 -0.000041589 14 47 -0.000001777 -0.000020285 0.000056260 15 47 0.000035579 0.000029826 -0.000043587 16 47 -0.000019194 -0.000012367 0.000025816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151338 RMS 0.000044956 Leave Link 716 at Mon Jun 2 23:16:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106676 RMS 0.000023680 Search for a local minimum. Step number 87 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Trust test= 1.24D+00 RLast= 4.27D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00075 0.00208 0.00265 0.00361 Eigenvalues --- 0.00455 0.00854 0.01367 0.01656 0.01831 Eigenvalues --- 0.01991 0.02176 0.02229 0.02267 0.02974 Eigenvalues --- 0.03341 0.03712 0.04326 0.04733 0.05328 Eigenvalues --- 0.07641 0.08717 0.09216 0.10142 0.15606 Eigenvalues --- 0.16022 0.16875 0.17064 0.22026 0.24721 Eigenvalues --- 0.26116 0.35146 0.35218 0.35248 0.35284 Eigenvalues --- 0.37314 0.38630 0.41632 0.43419 0.44786 Eigenvalues --- 0.57463 0.624691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46051300D-07. Quartic linear search produced a step of 0.32757. Iteration 1 RMS(Cart)= 0.00330544 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66097 0.00003 0.00001 0.00009 0.00009 2.66106 R2 2.57018 -0.00011 0.00000 -0.00021 -0.00021 2.56997 R3 2.05553 0.00001 0.00000 0.00003 0.00003 2.05556 R4 2.66194 0.00003 -0.00001 -0.00003 -0.00003 2.66191 R5 2.05365 0.00000 0.00001 0.00003 0.00004 2.05369 R6 2.66147 0.00001 0.00000 0.00005 0.00006 2.66152 R7 2.05642 0.00000 0.00003 0.00000 0.00003 2.05645 R8 2.66153 -0.00004 0.00000 -0.00009 -0.00008 2.66145 R9 2.05366 0.00001 0.00001 0.00001 0.00002 2.05368 R10 2.56803 0.00010 0.00000 0.00017 0.00018 2.56821 R11 2.05648 -0.00001 0.00000 -0.00003 -0.00003 2.05646 R12 9.87781 0.00000 -0.01167 0.00275 -0.00892 9.86889 R13 7.35549 0.00000 -0.00694 -0.00070 -0.00764 7.34785 R14 5.07641 0.00001 0.00012 0.00016 0.00028 5.07668 R15 5.23356 -0.00003 0.00009 -0.00043 -0.00033 5.23322 R16 5.55448 0.00000 0.00041 0.00018 0.00059 5.55507 R17 5.24938 -0.00003 0.00019 -0.00025 -0.00007 5.24931 R18 5.06338 0.00003 -0.00007 0.00032 0.00025 5.06363 A1 2.15166 0.00000 0.00000 0.00001 0.00001 2.15167 A2 2.10898 -0.00001 0.00000 -0.00008 -0.00008 2.10889 A3 2.02255 0.00001 0.00000 0.00008 0.00008 2.02262 A4 2.07257 0.00000 0.00002 0.00002 0.00005 2.07261 A5 2.10633 -0.00004 -0.00008 -0.00028 -0.00037 2.10596 A6 2.10429 0.00004 0.00006 0.00026 0.00032 2.10462 A7 2.06772 0.00000 -0.00002 -0.00004 -0.00006 2.06766 A8 2.10323 0.00001 0.00001 0.00011 0.00012 2.10335 A9 2.11224 -0.00001 0.00001 -0.00007 -0.00006 2.11218 A10 2.07423 -0.00001 0.00001 0.00001 0.00002 2.07425 A11 2.10907 0.00000 0.00001 -0.00006 -0.00004 2.10903 A12 2.09988 0.00001 -0.00002 0.00004 0.00003 2.09991 A13 2.15029 -0.00001 0.00002 -0.00001 0.00001 2.15030 A14 2.11011 0.00003 -0.00002 0.00013 0.00011 2.11022 A15 2.02279 -0.00002 0.00001 -0.00012 -0.00012 2.02267 A16 2.04990 0.00002 -0.00002 0.00000 -0.00002 2.04988 A17 2.05808 0.00000 0.00197 0.00058 0.00255 2.06063 A18 1.05653 -0.00001 0.00113 -0.00022 0.00091 1.05743 A19 1.86132 0.00000 0.00128 0.00072 0.00199 1.86331 A20 2.80865 0.00001 -0.00041 0.00097 0.00056 2.80921 A21 2.45765 -0.00001 0.00042 -0.00089 -0.00047 2.45718 A22 2.41144 -0.00002 -0.00031 -0.00019 -0.00050 2.41094 A23 2.86140 0.00002 0.00037 0.00030 0.00067 2.86206 A24 2.71729 0.00005 0.00116 0.00120 0.00236 2.71964 A25 6.25665 0.00001 0.00082 0.00040 0.00123 6.25788 D1 -0.00010 0.00000 0.00003 0.00015 0.00018 0.00008 D2 -3.14135 0.00000 -0.00006 0.00008 0.00001 -3.14134 D3 3.14109 0.00000 0.00006 0.00016 0.00021 3.14131 D4 -0.00016 0.00000 -0.00003 0.00008 0.00005 -0.00011 D5 0.00085 -0.00001 0.00001 -0.00023 -0.00022 0.00063 D6 -3.14036 -0.00001 -0.00002 -0.00024 -0.00025 -3.14061 D7 -0.00060 0.00000 -0.00006 0.00001 -0.00005 -0.00065 D8 3.13978 0.00000 0.00001 -0.00007 -0.00007 3.13971 D9 3.14065 0.00001 0.00003 0.00009 0.00011 3.14077 D10 -0.00216 0.00000 0.00010 0.00000 0.00010 -0.00206 D11 -3.14112 0.00000 -0.00047 -0.00066 -0.00113 3.14094 D12 0.00082 0.00000 -0.00056 -0.00074 -0.00130 -0.00047 D13 0.00054 -0.00001 0.00006 -0.00008 -0.00002 0.00051 D14 -3.14141 0.00000 0.00008 0.00012 0.00020 -3.14121 D15 -3.13984 0.00000 -0.00001 0.00000 -0.00001 -3.13984 D16 0.00140 0.00001 0.00001 0.00021 0.00021 0.00161 D17 0.00024 0.00000 -0.00002 0.00000 -0.00002 0.00022 D18 3.14122 0.00001 0.00002 0.00028 0.00030 3.14152 D19 -3.14100 -0.00001 -0.00004 -0.00020 -0.00024 -3.14124 D20 -0.00002 0.00001 0.00000 0.00008 0.00008 0.00006 D21 -0.00093 0.00001 -0.00001 0.00015 0.00014 -0.00079 D22 3.14125 0.00000 -0.00005 -0.00012 -0.00017 3.14108 D23 2.98296 0.00001 -0.00055 0.00141 0.00086 2.98382 D24 -2.65948 -0.00001 -0.00088 0.00011 -0.00077 -2.66025 D25 2.50187 0.00000 -0.00051 0.00087 0.00036 2.50223 D26 0.07048 0.00001 -0.00030 -0.00122 -0.00152 0.06895 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008755 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-1.539488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 23:16:10 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 -2.260532 -0.335063 -0.093259 2 6 0 -3.118683 -0.113128 1.000938 3 6 0 -2.564119 -0.044720 2.293993 4 6 0 -1.171849 -0.202500 2.436572 5 6 0 -0.391319 -0.421079 1.284825 6 7 0 -0.915072 -0.488106 0.032557 7 1 0 -3.200566 0.127411 3.159757 8 1 0 -2.652578 -0.394158 -1.106185 9 1 0 -4.188808 0.003113 0.851348 10 1 0 -0.703458 -0.157029 3.416156 11 1 0 0.687200 -0.547366 1.356193 12 47 0 -4.655266 0.720462 6.003163 13 47 0 -6.418191 0.607649 3.979190 14 47 0 -7.522481 0.861618 1.452319 15 47 0 -9.084287 -0.451276 3.337351 16 47 0 -11.076416 -1.733947 4.588833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408171 0.000000 3 C 2.423930 1.408621 0.000000 4 C 2.757326 2.420578 1.408417 0.000000 5 C 2.323892 2.759337 2.425104 1.408377 0.000000 6 N 1.359969 2.436037 2.833733 2.434501 1.359038 7 H 3.417551 2.173721 1.088228 2.178883 3.421707 8 H 1.087755 2.176281 3.419231 3.844531 3.291041 9 H 2.173682 1.086764 2.173276 3.414272 3.845616 10 H 3.843458 3.415922 2.175758 1.086758 2.170190 11 H 3.291672 3.847014 3.420993 2.177662 1.088230 12 Ag 6.634398 5.298887 4.326238 5.070170 6.461197 13 Ag 5.895733 4.502916 4.256682 5.528120 6.681397 14 Ag 5.613285 4.532914 5.110305 6.513956 7.247540 15 Ag 7.638470 6.415730 6.615623 7.967431 8.932047 16 Ag 10.079616 8.878375 8.976579 10.250756 11.261056 6 7 8 9 10 6 N 0.000000 7 H 3.921954 0.000000 8 H 2.079540 4.332503 0.000000 9 H 3.410141 2.514125 2.519873 0.000000 10 H 3.406338 2.526301 4.930200 4.330306 0.000000 11 H 2.079134 4.338535 4.152216 4.932884 2.515897 12 Ag 7.148274 3.248510 7.469669 5.222391 4.804100 13 Ag 6.860095 3.354878 6.406598 3.888317 5.793092 14 Ag 6.891686 4.704610 5.642594 3.494506 7.168918 15 Ag 8.812440 5.914777 7.817618 5.509300 8.386363 16 Ag 11.205565 8.218024 10.256183 8.026538 10.557466 11 12 13 14 15 11 H 0.000000 12 Ag 7.193306 0.000000 13 Ag 7.661641 2.686465 0.000000 14 Ag 8.330266 5.380616 2.769302 0.000000 15 Ag 9.970765 5.300542 2.939617 2.777818 0.000000 16 Ag 12.257266 7.018235 5.249171 5.404176 2.679558 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2486417 0.0869629 0.0708322 Leave Link 202 at Mon Jun 2 23:16:13 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.0782037544 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 23:16:13 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 23:16:23 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 23:16:24 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. Leave Link 401 at Mon Jun 2 23:16:25 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305385345573 Grad=2.422D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-05 Max=3.51D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-06 Max=2.11D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-06 Max=5.00D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-06 Max=4.73D-05 LinEq1: Iter= 4 NonCon= 1 RMS=8.19D-07 Max=2.37D-05 LinEq1: Iter= 5 NonCon= 1 RMS=4.32D-07 Max=1.47D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.50D-07 Max=5.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-07 Max=3.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=9.86D-08 Max=3.32D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.87D-08 Max=1.41D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-08 Max=5.17D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-08 Max=4.66D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.34D-09 Max=1.73D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.11D-09 Max=4.40D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 28.29 degrees. ILin= 1 X=0.000D+00 Y=-9.773053853456D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053914550D+02 DE=-6.11D-06 ILin= 3 X=1.414D+00 Y=-9.773053904068D+02 DE=-5.06D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391454999 Delta-E= -0.000006109425 Grad=1.510D-05 QCNR: CnvC1=1.51D-10 CnvC2=1.51D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.18D-08 Max=1.19D-07 LinEq1: Iter= 1 NonCon= 1 RMS=4.37D-09 Max=2.07D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-09 Max=6.99D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-09 Max=3.43D-08 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-10 Max=2.43D-08 LinEq1: Iter= 5 NonCon= 1 RMS=4.06D-10 Max=1.19D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.17D-10 Max=4.37D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-10 Max=4.01D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.99D-11 Max=1.41D-09 Linear equations converged to 1.510D-10 1.510D-09 after 8 iterations. Angle between quadratic step and gradient= 42.20 degrees. ILin= 1 X=0.000D+00 Y=-9.773053914550D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053914550D+02 DE=-2.96D-11 Iteration 3 EE= -977.305391455028 Delta-E= -0.000000000030 Grad=8.159D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391455 a.u. after 3 cycles Convg = 0.8159D-07 26 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 23:28:49 2008, MaxMem= 62914560 cpu: 741.1 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12790. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 23:29:05 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 23:29:06 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 Mon Jun 2 23:30:39 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34155856D+01 4.81124153D-01-6.96425590D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044406 -0.000008394 -0.000028624 2 6 -0.000050443 0.000026432 0.000026811 3 6 0.000002549 -0.000022479 0.000012432 4 6 0.000013982 0.000007218 -0.000024509 5 6 0.000029151 0.000013372 0.000068782 6 7 -0.000055356 -0.000009768 -0.000027886 7 1 -0.000001048 0.000001178 -0.000014083 8 1 -0.000011448 0.000000343 -0.000001732 9 1 0.000025684 -0.000008247 -0.000005532 10 1 0.000000232 -0.000000829 -0.000000980 11 1 -0.000003863 -0.000004009 -0.000014956 12 47 -0.000001171 -0.000000990 0.000001706 13 47 -0.000010683 0.000005469 -0.000023368 14 47 -0.000006254 -0.000016810 0.000046326 15 47 0.000034850 0.000022969 -0.000031222 16 47 -0.000010584 -0.000005454 0.000016835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068782 RMS 0.000023135 Leave Link 716 at Mon Jun 2 23:30:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043035 RMS 0.000011023 Search for a local minimum. Step number 88 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 Trust test= 1.33D+00 RLast= 1.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00073 0.00219 0.00256 0.00356 Eigenvalues --- 0.00484 0.00992 0.01343 0.01619 0.01831 Eigenvalues --- 0.01990 0.02181 0.02233 0.02266 0.02965 Eigenvalues --- 0.03447 0.03766 0.04320 0.04455 0.05593 Eigenvalues --- 0.06593 0.08258 0.09051 0.10160 0.15449 Eigenvalues --- 0.16020 0.16952 0.17205 0.22014 0.24651 Eigenvalues --- 0.25973 0.35055 0.35221 0.35239 0.35276 Eigenvalues --- 0.37511 0.38743 0.41520 0.43399 0.44625 Eigenvalues --- 0.55757 0.631561000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.24418072D-08. Quartic linear search produced a step of 0.35394. Iteration 1 RMS(Cart)= 0.00120903 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66106 0.00002 0.00003 0.00004 0.00007 2.66113 R2 2.56997 -0.00003 -0.00007 -0.00006 -0.00014 2.56983 R3 2.05556 0.00000 0.00001 0.00001 0.00002 2.05558 R4 2.66191 0.00000 -0.00001 -0.00001 -0.00002 2.66189 R5 2.05369 -0.00002 0.00001 -0.00002 -0.00001 2.05368 R6 2.66152 0.00001 0.00002 0.00002 0.00004 2.66157 R7 2.05645 -0.00001 0.00001 -0.00002 -0.00001 2.05645 R8 2.66145 -0.00002 -0.00003 -0.00004 -0.00007 2.66138 R9 2.05368 0.00000 0.00001 0.00000 0.00000 2.05368 R10 2.56821 0.00004 0.00006 0.00007 0.00013 2.56834 R11 2.05646 0.00000 -0.00001 -0.00001 -0.00002 2.05643 R12 9.86889 0.00000 -0.00316 0.00655 0.00339 9.87228 R13 7.34785 0.00000 -0.00270 0.00351 0.00080 7.34866 R14 5.07668 0.00000 0.00010 -0.00007 0.00003 5.07672 R15 5.23322 -0.00002 -0.00012 -0.00032 -0.00044 5.23278 R16 5.55507 -0.00001 0.00021 -0.00056 -0.00035 5.55472 R17 5.24931 -0.00003 -0.00002 -0.00046 -0.00049 5.24883 R18 5.06363 0.00002 0.00009 0.00015 0.00024 5.06387 A1 2.15167 0.00000 0.00000 0.00000 0.00001 2.15168 A2 2.10889 -0.00001 -0.00003 -0.00004 -0.00007 2.10883 A3 2.02262 0.00001 0.00003 0.00003 0.00006 2.02268 A4 2.07261 -0.00001 0.00002 -0.00002 -0.00001 2.07261 A5 2.10596 -0.00001 -0.00013 -0.00002 -0.00015 2.10581 A6 2.10462 0.00001 0.00011 0.00004 0.00016 2.10477 A7 2.06766 0.00001 -0.00002 0.00002 0.00000 2.06765 A8 2.10335 -0.00001 0.00004 0.00000 0.00004 2.10339 A9 2.11218 0.00001 -0.00002 -0.00001 -0.00003 2.11215 A10 2.07425 0.00000 0.00001 0.00001 0.00001 2.07426 A11 2.10903 0.00000 -0.00002 -0.00003 -0.00005 2.10898 A12 2.09991 0.00000 0.00001 0.00003 0.00004 2.09994 A13 2.15030 -0.00001 0.00000 -0.00003 -0.00003 2.15027 A14 2.11022 0.00002 0.00004 0.00009 0.00013 2.11034 A15 2.02267 -0.00001 -0.00004 -0.00006 -0.00010 2.02257 A16 2.04988 0.00001 -0.00001 0.00003 0.00002 2.04990 A17 2.06063 0.00000 0.00090 -0.00138 -0.00047 2.06016 A18 1.05743 0.00000 0.00032 -0.00059 -0.00027 1.05716 A19 1.86331 0.00000 0.00070 -0.00089 -0.00019 1.86312 A20 2.80921 0.00001 0.00020 0.00043 0.00063 2.80984 A21 2.45718 0.00000 -0.00017 -0.00044 -0.00061 2.45657 A22 2.41094 -0.00001 -0.00018 -0.00011 -0.00029 2.41065 A23 2.86206 0.00001 0.00024 0.00005 0.00029 2.86235 A24 2.71964 0.00002 0.00083 -0.00084 -0.00001 2.71964 A25 6.25788 0.00000 0.00043 0.00027 0.00070 6.25858 D1 0.00008 0.00000 0.00006 -0.00003 0.00003 0.00011 D2 -3.14134 0.00000 0.00001 0.00008 0.00008 -3.14126 D3 3.14131 0.00000 0.00008 -0.00005 0.00003 3.14133 D4 -0.00011 0.00000 0.00002 0.00006 0.00008 -0.00004 D5 0.00063 0.00000 -0.00008 -0.00007 -0.00015 0.00049 D6 -3.14061 0.00000 -0.00009 -0.00005 -0.00014 -3.14075 D7 -0.00065 0.00001 -0.00002 0.00012 0.00010 -0.00055 D8 3.13971 0.00000 -0.00002 0.00005 0.00002 3.13973 D9 3.14077 0.00000 0.00004 0.00001 0.00005 3.14082 D10 -0.00206 0.00000 0.00004 -0.00006 -0.00003 -0.00208 D11 3.14094 0.00000 -0.00040 0.00065 0.00025 3.14119 D12 -0.00047 0.00000 -0.00046 0.00076 0.00030 -0.00017 D13 0.00051 -0.00001 -0.00001 -0.00011 -0.00012 0.00039 D14 -3.14121 0.00000 0.00007 -0.00006 0.00001 -3.14120 D15 -3.13984 0.00000 0.00000 -0.00004 -0.00004 -3.13988 D16 0.00161 0.00000 0.00008 0.00002 0.00009 0.00171 D17 0.00022 0.00000 -0.00001 0.00001 0.00000 0.00022 D18 3.14152 0.00000 0.00011 0.00006 0.00016 -3.14150 D19 -3.14124 0.00000 -0.00009 -0.00004 -0.00013 -3.14137 D20 0.00006 0.00000 0.00003 0.00000 0.00003 0.00009 D21 -0.00079 0.00001 0.00005 0.00008 0.00013 -0.00066 D22 3.14108 0.00000 -0.00006 0.00004 -0.00002 3.14106 D23 2.98382 0.00000 0.00030 -0.00154 -0.00123 2.98259 D24 -2.66025 0.00000 -0.00027 -0.00108 -0.00136 -2.66161 D25 2.50223 0.00000 0.00013 0.00021 0.00033 2.50256 D26 0.06895 0.00001 -0.00054 0.00065 0.00011 0.06907 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005169 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-3.818969D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 23:30:42 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 -2.260389 -0.335695 -0.093421 2 6 0 -3.118725 -0.113871 1.000704 3 6 0 -2.564242 -0.044743 2.293743 4 6 0 -1.171852 -0.201592 2.436396 5 6 0 -0.391180 -0.420137 1.284783 6 7 0 -0.914926 -0.487990 0.032483 7 1 0 -3.200775 0.127295 3.159457 8 1 0 -2.652434 -0.395299 -1.106329 9 1 0 -4.188888 0.001671 0.850882 10 1 0 -0.703559 -0.155549 3.416003 11 1 0 0.687393 -0.545879 1.356102 12 47 0 -4.656155 0.717727 6.004622 13 47 0 -6.417833 0.606874 3.979434 14 47 0 -7.521568 0.861539 1.452646 15 47 0 -9.084253 -0.450468 3.337187 16 47 0 -11.077037 -1.732000 4.589059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408210 0.000000 3 C 2.423949 1.408609 0.000000 4 C 2.757330 2.420583 1.408440 0.000000 5 C 2.323902 2.759348 2.425101 1.408340 0.000000 6 N 1.359896 2.436010 2.833726 2.434508 1.359106 7 H 3.417587 2.173731 1.088225 2.178879 3.421682 8 H 1.087766 2.176285 3.419233 3.844547 3.291094 9 H 2.173621 1.086759 2.173356 3.414334 3.845618 10 H 3.843466 3.415910 2.175750 1.086761 2.170181 11 H 3.291613 3.847009 3.421029 2.177696 1.088218 12 Ag 6.635927 5.300419 4.327596 5.071268 6.462324 13 Ag 5.895839 4.502934 4.256328 5.527650 6.681051 14 Ag 5.612815 4.532185 5.109195 6.512827 7.246606 15 Ag 7.638544 6.415603 6.615431 7.967400 8.932121 16 Ag 10.080107 8.878590 8.976803 10.251284 11.261739 6 7 8 9 10 6 N 0.000000 7 H 3.921944 0.000000 8 H 2.079523 4.332518 0.000000 9 H 3.410039 2.514293 2.519712 0.000000 10 H 3.406376 2.526244 4.930221 4.330368 0.000000 11 H 2.079121 4.338561 4.152190 4.932867 2.516009 12 Ag 7.149615 3.249878 7.471235 5.224186 4.804850 13 Ag 6.859966 3.354373 6.406838 3.888741 5.792381 14 Ag 6.890994 4.703357 5.642381 3.494031 7.167600 15 Ag 8.812512 5.914449 7.817683 5.509151 8.386252 16 Ag 11.206179 8.218044 10.256615 8.026593 10.557951 11 12 13 14 15 11 H 0.000000 12 Ag 7.194370 0.000000 13 Ag 7.661264 2.686482 0.000000 14 Ag 8.329297 5.380684 2.769069 0.000000 15 Ag 9.970901 5.299805 2.939429 2.777560 0.000000 16 Ag 12.258088 7.016603 5.248824 5.404155 2.679683 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2486593 0.0869794 0.0708300 Leave Link 202 at Mon Jun 2 23:30:44 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.0978150351 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 23:30:45 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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 23:31:04 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 23:31:05 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 Mon Jun 2 23:31:06 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305390560580 Grad=7.983D-04 QCNR: CnvC1=7.98D-09 CnvC2=7.98D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.01D-05 Max=3.00D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-06 Max=3.78D-05 LinEq1: Iter= 2 NonCon= 1 RMS=6.52D-07 Max=1.73D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.03D-07 Max=1.18D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.98D-07 Max=5.79D-06 LinEq1: Iter= 5 NonCon= 1 RMS=9.28D-08 Max=3.00D-06 LinEq1: Iter= 6 NonCon= 1 RMS=5.12D-08 Max=1.95D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-08 Max=8.10D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.18D-08 Max=4.61D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=3.47D-07 LinEq1: Iter= 10 NonCon= 1 RMS=6.56D-09 Max=1.81D-07 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-09 Max=1.05D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.32D-09 Max=5.08D-08 Linear equations converged to 7.983D-09 7.983D-08 after 12 iterations. Angle between quadratic step and gradient= 30.76 degrees. ILin= 1 X=0.000D+00 Y=-9.773053905606D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915039D+02 DE=-9.43D-07 ILin= 3 X=1.414D+00 Y=-9.773053913421D+02 DE=-7.81D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391503929 Delta-E= -0.000000943349 Grad=1.277D-05 QCNR: CnvC1=1.28D-10 CnvC2=1.28D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.62D-08 Max=7.96D-08 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-09 Max=3.78D-08 LinEq1: Iter= 2 NonCon= 1 RMS=9.10D-10 Max=3.30D-08 LinEq1: Iter= 3 NonCon= 1 RMS=5.07D-10 Max=1.08D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-10 Max=5.90D-09 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-10 Max=4.61D-09 LinEq1: Iter= 6 NonCon= 1 RMS=8.65D-11 Max=1.43D-09 LinEq1: Iter= 7 NonCon= 1 RMS=5.16D-11 Max=1.30D-09 LinEq1: Iter= 8 NonCon= 0 RMS=3.39D-11 Max=1.13D-09 Linear equations converged to 1.277D-10 1.277D-09 after 8 iterations. Angle between quadratic step and gradient= 39.17 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915039D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915039D+02 DE=-1.98D-11 Iteration 3 EE= -977.305391503949 Delta-E= -0.000000000020 Grad=5.982D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391504 a.u. after 3 cycles Convg = 0.5982D-07 25 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Mon Jun 2 23:42:45 2008, MaxMem= 62914560 cpu: 696.3 (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= 3240 NPrTT= 20363 LenC2= 3019 LenP2D= 12789. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 23:43:01 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 23:43:01 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 Mon Jun 2 23:44:34 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34162059D+01 4.81484756D-01-6.96533407D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007315 -0.000003304 -0.000015771 2 6 -0.000036192 0.000018030 0.000003100 3 6 0.000003024 -0.000011075 0.000005745 4 6 0.000001741 0.000001867 -0.000007654 5 6 0.000011315 -0.000005866 0.000008077 6 7 0.000006710 0.000000434 0.000006886 7 1 -0.000004509 -0.000001775 -0.000013841 8 1 -0.000006375 -0.000003031 0.000002226 9 1 0.000020575 -0.000003856 0.000011194 10 1 0.000002607 0.000002345 -0.000004134 11 1 0.000001478 0.000000813 -0.000004319 12 47 -0.000000067 0.000000118 -0.000002225 13 47 -0.000000768 0.000004368 -0.000005924 14 47 -0.000003223 -0.000007273 0.000020908 15 47 0.000013480 0.000009110 -0.000014270 16 47 -0.000002481 -0.000000904 0.000010001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036192 RMS 0.000009712 Leave Link 716 at Mon Jun 2 23:44:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023036 RMS 0.000005914 Search for a local minimum. Step number 89 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 Trust test= 1.28D+00 RLast= 4.30D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00069 0.00219 0.00260 0.00357 Eigenvalues --- 0.00500 0.01000 0.01215 0.01635 0.01831 Eigenvalues --- 0.01988 0.02182 0.02216 0.02299 0.02990 Eigenvalues --- 0.03468 0.03690 0.04137 0.04335 0.05305 Eigenvalues --- 0.06309 0.08283 0.09041 0.10426 0.15513 Eigenvalues --- 0.16026 0.16819 0.17144 0.22013 0.24473 Eigenvalues --- 0.25648 0.35093 0.35223 0.35251 0.35275 Eigenvalues --- 0.37337 0.38916 0.41709 0.43375 0.45070 Eigenvalues --- 0.56180 0.669871000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07524578D-08. Quartic linear search produced a step of 0.25863. Iteration 1 RMS(Cart)= 0.00351725 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66113 0.00001 0.00002 0.00000 0.00002 2.66115 R2 2.56983 0.00002 -0.00004 0.00000 -0.00004 2.56979 R3 2.05558 0.00000 0.00001 0.00000 0.00001 2.05559 R4 2.66189 -0.00001 -0.00001 0.00001 0.00001 2.66189 R5 2.05368 -0.00002 0.00000 -0.00001 -0.00001 2.05367 R6 2.66157 0.00001 0.00001 0.00000 0.00001 2.66157 R7 2.05645 -0.00001 0.00000 0.00002 0.00002 2.05646 R8 2.66138 0.00000 -0.00002 0.00000 -0.00002 2.66135 R9 2.05368 0.00000 0.00000 0.00001 0.00001 2.05369 R10 2.56834 0.00000 0.00003 0.00001 0.00005 2.56838 R11 2.05643 0.00000 -0.00001 0.00000 -0.00001 2.05643 R12 9.87228 0.00000 0.00088 -0.01695 -0.01608 9.85620 R13 7.34866 0.00000 0.00021 -0.01123 -0.01103 7.33763 R14 5.07672 0.00000 0.00001 0.00005 0.00006 5.07677 R15 5.23278 -0.00001 -0.00011 -0.00018 -0.00029 5.23249 R16 5.55472 0.00000 -0.00009 -0.00038 -0.00048 5.55424 R17 5.24883 -0.00001 -0.00013 -0.00012 -0.00024 5.24859 R18 5.06387 0.00001 0.00006 0.00001 0.00007 5.06394 A1 2.15168 0.00000 0.00000 -0.00001 0.00000 2.15167 A2 2.10883 0.00000 -0.00002 -0.00001 -0.00002 2.10880 A3 2.02268 0.00001 0.00002 0.00001 0.00003 2.02271 A4 2.07261 -0.00001 0.00000 -0.00002 -0.00002 2.07259 A5 2.10581 0.00001 -0.00004 0.00005 0.00001 2.10582 A6 2.10477 0.00000 0.00004 -0.00004 0.00001 2.10478 A7 2.06765 0.00001 0.00000 0.00002 0.00002 2.06767 A8 2.10339 -0.00002 0.00001 -0.00013 -0.00012 2.10327 A9 2.11215 0.00001 -0.00001 0.00011 0.00010 2.11225 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10898 0.00000 -0.00001 0.00002 0.00001 2.10899 A12 2.09994 0.00000 0.00001 -0.00002 -0.00001 2.09993 A13 2.15027 -0.00001 -0.00001 -0.00002 -0.00002 2.15025 A14 2.11034 0.00001 0.00003 0.00003 0.00007 2.11041 A15 2.02257 0.00000 -0.00003 -0.00002 -0.00004 2.02253 A16 2.04990 0.00001 0.00001 0.00002 0.00003 2.04993 A17 2.06016 0.00000 -0.00012 0.00316 0.00304 2.06320 A18 1.05716 0.00000 -0.00007 0.00194 0.00187 1.05903 A19 1.86312 0.00000 -0.00005 0.00158 0.00153 1.86466 A20 2.80984 0.00000 0.00016 -0.00005 0.00011 2.80995 A21 2.45657 0.00000 -0.00016 0.00001 -0.00015 2.45642 A22 2.41065 -0.00001 -0.00007 -0.00030 -0.00037 2.41028 A23 2.86235 0.00001 0.00008 0.00030 0.00037 2.86272 A24 2.71964 0.00000 0.00000 0.00180 0.00180 2.72144 A25 6.25858 0.00000 0.00018 0.00089 0.00108 6.25965 D1 0.00011 0.00000 0.00001 -0.00003 -0.00003 0.00009 D2 -3.14126 0.00000 0.00002 -0.00003 -0.00001 -3.14126 D3 3.14133 0.00000 0.00001 -0.00003 -0.00002 3.14131 D4 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00004 D5 0.00049 0.00000 -0.00004 -0.00004 -0.00007 0.00041 D6 -3.14075 0.00000 -0.00004 -0.00004 -0.00008 -3.14083 D7 -0.00055 0.00000 0.00003 0.00008 0.00011 -0.00044 D8 3.13973 0.00000 0.00001 0.00004 0.00005 3.13978 D9 3.14082 0.00000 0.00001 0.00008 0.00009 3.14091 D10 -0.00208 0.00000 -0.00001 0.00004 0.00003 -0.00205 D11 3.14119 0.00000 0.00006 0.00023 0.00030 3.14149 D12 -0.00017 0.00000 0.00008 0.00024 0.00032 0.00014 D13 0.00039 0.00000 -0.00003 -0.00006 -0.00009 0.00030 D14 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D15 -3.13988 0.00000 -0.00001 -0.00002 -0.00003 -3.13992 D16 0.00171 0.00000 0.00002 0.00004 0.00007 0.00177 D17 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00022 D18 -3.14150 0.00000 0.00004 0.00005 0.00009 -3.14141 D19 -3.14137 0.00000 -0.00003 -0.00007 -0.00010 -3.14147 D20 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00009 D21 -0.00066 0.00000 0.00003 0.00006 0.00009 -0.00057 D22 3.14106 0.00000 -0.00001 0.00000 0.00000 3.14106 D23 2.98259 0.00000 -0.00032 -0.00199 -0.00231 2.98028 D24 -2.66161 0.00000 -0.00035 -0.00162 -0.00197 -2.66358 D25 2.50256 0.00000 0.00009 -0.00156 -0.00147 2.50109 D26 0.06907 0.00000 0.00003 -0.00023 -0.00020 0.06887 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009907 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-3.423708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 23:44:38 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 -2.262311 -0.336725 -0.091601 2 6 0 -3.118782 -0.114920 1.004004 3 6 0 -2.561920 -0.044656 2.295964 4 6 0 -1.169129 -0.200256 2.436099 5 6 0 -0.390445 -0.418856 1.283167 6 7 0 -0.916521 -0.487918 0.031885 7 1 0 -3.197066 0.127357 3.162712 8 1 0 -2.656223 -0.397205 -1.103736 9 1 0 -4.189305 -0.000276 0.856124 10 1 0 -0.699038 -0.153314 3.414806 11 1 0 0.688356 -0.543746 1.352475 12 47 0 -4.656554 0.713440 6.001568 13 47 0 -6.418947 0.605558 3.976801 14 47 0 -7.523299 0.862548 1.450688 15 47 0 -9.086286 -0.449067 3.335063 16 47 0 -11.078953 -1.730081 4.587732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408222 0.000000 3 C 2.423950 1.408614 0.000000 4 C 2.757342 2.420604 1.408444 0.000000 5 C 2.323923 2.759372 2.425096 1.408328 0.000000 6 N 1.359874 2.435999 2.833703 2.434503 1.359130 7 H 3.417557 2.173672 1.088233 2.178951 3.421720 8 H 1.087770 2.176284 3.419232 3.844564 3.291129 9 H 2.173634 1.086753 2.173359 3.414348 3.845636 10 H 3.843482 3.415934 2.175763 1.086765 2.170168 11 H 3.291603 3.847027 3.421046 2.177723 1.088215 12 Ag 6.630381 5.294013 4.323621 5.070458 6.461044 13 Ag 5.892148 4.499745 4.257305 5.530252 6.681910 14 Ag 5.612031 4.533734 5.113979 6.517366 7.248977 15 Ag 7.636837 6.415341 6.618959 7.971914 8.934699 16 Ag 10.078232 8.877847 8.979571 10.255461 11.264265 6 7 8 9 10 6 N 0.000000 7 H 3.921929 0.000000 8 H 2.079526 4.332466 0.000000 9 H 3.410026 2.514195 2.519711 0.000000 10 H 3.406379 2.526356 4.930242 4.330386 0.000000 11 H 2.079112 4.338646 4.152187 4.932880 2.516050 12 Ag 7.146203 3.245412 7.464597 5.215679 4.806718 13 Ag 6.858188 3.357369 6.401209 3.882906 5.797334 14 Ag 6.891028 4.710395 5.639191 3.494780 7.173582 15 Ag 8.812352 5.919872 7.813535 5.506993 8.392840 16 Ag 11.205968 8.222219 10.252401 8.023987 10.564307 11 12 13 14 15 11 H 0.000000 12 Ag 7.194627 0.000000 13 Ag 7.663011 2.686512 0.000000 14 Ag 8.331781 5.380610 2.768914 0.000000 15 Ag 9.974129 5.299453 2.939177 2.777433 0.000000 16 Ag 12.261477 7.015477 5.248248 5.404206 2.679719 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2488979 0.0869625 0.0708271 Leave Link 202 at Mon Jun 2 23:44:40 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1371032200 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 23:44:41 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Mon Jun 2 23:44:51 2008, MaxMem= 62914560 cpu: 9.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 23:44:52 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 Mon Jun 2 23:44:53 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305382894488 Grad=2.792D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=2.63D-05 Max=5.70D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.29D-06 Max=2.37D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.98D-06 Max=5.53D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.87D-06 Max=5.54D-05 LinEq1: Iter= 4 NonCon= 1 RMS=8.57D-07 Max=2.36D-05 LinEq1: Iter= 5 NonCon= 1 RMS=4.05D-07 Max=1.48D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-07 Max=6.09D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-07 Max=3.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=9.40D-08 Max=3.25D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.31D-08 Max=1.20D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-08 Max=3.38D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=2.60D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.76D-09 Max=8.50D-08 Linear equations converged to 1.204D-08 1.204D-07 after 12 iterations. Angle between quadratic step and gradient= 27.28 degrees. ILin= 1 X=0.000D+00 Y=-9.773053828945D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915301D+02 DE=-8.64D-06 ILin= 3 X=1.414D+00 Y=-9.773053900484D+02 DE=-7.15D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053828944D+02 DE= 8.03D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053626598D+02 DE= 2.02D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053138093D+02 DE= 6.91D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773052042557D+02 DE= 1.79D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773049683877D+02 DE= 4.15D-04 Reject polynomial minimum 1.000D+00. ILin= 9 X=1.131D+01 Y=-9.773044729558D+02 DE= 9.10D-04 Reject polynomial minimum 1.000D+00. ILin=10 X=1.600D+01 Y=-9.773034486117D+02 DE= 1.93D-03 Reject polynomial minimum 1.000D+00. ILin=11 X=2.263D+01 Y=-9.773013527054D+02 DE= 4.03D-03 Reject polynomial minimum 1.000D+00. ILin=12 X=3.200D+01 Y=-9.772970946540D+02 DE= 8.29D-03 Reject polynomial minimum 1.000D+00. ILin=13 X=4.525D+01 Y=-9.772884870768D+02 DE= 1.69D-02 Reject polynomial minimum 1.000D+00. ILin=14 X=6.400D+01 Y=-9.772711515045D+02 DE= 3.42D-02 Reject polynomial minimum 1.000D+00. ILin=15 X=9.051D+01 Y=-9.772363462177D+02 DE= 6.90D-02 An expanding polynomial of degree 15 produced 1.0000 Iteration 2 EE= -977.305391530080 Delta-E= -0.000008635591 Grad=1.413D-05 QCNR: CnvC1=1.41D-10 CnvC2=1.41D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-08 Max=1.22D-07 LinEq1: Iter= 1 NonCon= 1 RMS=6.25D-09 Max=2.05D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.62D-09 Max=4.98D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-09 Max=4.37D-08 LinEq1: Iter= 4 NonCon= 1 RMS=8.66D-10 Max=2.36D-08 LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-10 Max=1.49D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-10 Max=5.84D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.42D-10 Max=6.13D-09 LinEq1: Iter= 8 NonCon= 1 RMS=8.92D-11 Max=2.10D-09 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-11 Max=8.70D-10 Linear equations converged to 1.413D-10 1.413D-09 after 9 iterations. Angle between quadratic step and gradient= 42.09 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915301D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915301D+02 DE=-2.66D-11 Iteration 3 EE= -977.305391530106 Delta-E= -0.000000000027 Grad=1.008D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391530 a.u. after 3 cycles Convg = 0.1008D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 00:03:42 2008, MaxMem= 62914560 cpu: 1124.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 00:03:58 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 00:03:58 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 Tue Jun 3 00:05:31 2008, MaxMem= 62914560 cpu: 92.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34196071D+01 4.82525739D-01-6.96072950D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027375 -0.000000169 -0.000010951 2 6 -0.000022883 0.000012072 0.000006966 3 6 -0.000002527 -0.000000092 -0.000003660 4 6 -0.000001744 -0.000004098 -0.000001765 5 6 -0.000000240 -0.000015986 -0.000017382 6 7 0.000031673 0.000005736 0.000017014 7 1 -0.000003426 -0.000004388 -0.000012438 8 1 -0.000003490 -0.000004318 0.000004156 9 1 0.000016386 -0.000002927 0.000009124 10 1 0.000003811 0.000004520 -0.000005388 11 1 0.000003602 0.000003712 0.000000743 12 47 -0.000000265 0.000001651 0.000000716 13 47 0.000006218 0.000004781 0.000004312 14 47 -0.000001382 -0.000002006 0.000008148 15 47 0.000002686 0.000000569 -0.000006591 16 47 -0.000001043 0.000000944 0.000006994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031673 RMS 0.000009635 Leave Link 716 at Tue Jun 3 00:05:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031405 RMS 0.000006476 Search for a local minimum. Step number 90 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 Trust test= 7.64D-01 RLast= 2.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00071 0.00209 0.00260 0.00344 Eigenvalues --- 0.00476 0.00916 0.01199 0.01665 0.01832 Eigenvalues --- 0.01984 0.02181 0.02207 0.02268 0.02979 Eigenvalues --- 0.03322 0.03577 0.03944 0.04351 0.05165 Eigenvalues --- 0.06082 0.08263 0.08970 0.10593 0.15553 Eigenvalues --- 0.16029 0.16453 0.17096 0.22012 0.24322 Eigenvalues --- 0.25524 0.35080 0.35223 0.35273 0.35276 Eigenvalues --- 0.36829 0.38177 0.41633 0.43415 0.44972 Eigenvalues --- 0.56558 0.654271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32721683D-08. Quartic linear search produced a step of -0.19297. Iteration 1 RMS(Cart)= 0.00083095 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66115 0.00000 0.00000 0.00001 0.00001 2.66116 R2 2.56979 0.00003 0.00001 0.00001 0.00002 2.56981 R3 2.05559 0.00000 0.00000 0.00000 0.00000 2.05558 R4 2.66189 -0.00002 0.00000 -0.00001 -0.00001 2.66189 R5 2.05367 -0.00002 0.00000 -0.00003 -0.00003 2.05363 R6 2.66157 0.00001 0.00000 0.00000 0.00000 2.66158 R7 2.05646 -0.00001 0.00000 -0.00002 -0.00002 2.05644 R8 2.66135 0.00000 0.00000 0.00000 0.00000 2.66136 R9 2.05369 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56838 -0.00001 -0.00001 0.00000 0.00000 2.56838 R11 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R12 9.85620 0.00000 0.00310 0.00091 0.00401 9.86022 R13 7.33763 0.00000 0.00213 -0.00044 0.00169 7.33932 R14 5.07677 0.00000 -0.00001 -0.00002 -0.00003 5.07674 R15 5.23249 0.00000 0.00006 -0.00011 -0.00005 5.23244 R16 5.55424 0.00001 0.00009 -0.00015 -0.00006 5.55418 R17 5.24859 -0.00001 0.00005 -0.00016 -0.00011 5.24848 R18 5.06394 0.00000 -0.00001 0.00002 0.00001 5.06395 A1 2.15167 0.00000 0.00000 -0.00001 -0.00001 2.15167 A2 2.10880 0.00000 0.00000 -0.00001 0.00000 2.10880 A3 2.02271 0.00000 -0.00001 0.00001 0.00001 2.02272 A4 2.07259 0.00000 0.00000 -0.00001 -0.00001 2.07258 A5 2.10582 0.00001 0.00000 0.00003 0.00003 2.10585 A6 2.10478 0.00000 0.00000 -0.00002 -0.00002 2.10476 A7 2.06767 0.00001 0.00000 0.00002 0.00001 2.06768 A8 2.10327 -0.00001 0.00002 -0.00006 -0.00004 2.10323 A9 2.11225 0.00001 -0.00002 0.00004 0.00002 2.11227 A10 2.07426 0.00001 0.00000 0.00000 0.00000 2.07426 A11 2.10899 0.00000 0.00000 0.00001 0.00001 2.10899 A12 2.09993 -0.00001 0.00000 -0.00001 0.00000 2.09993 A13 2.15025 -0.00001 0.00000 -0.00001 -0.00001 2.15024 A14 2.11041 0.00000 -0.00001 0.00001 0.00000 2.11041 A15 2.02253 0.00001 0.00001 0.00000 0.00001 2.02253 A16 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 A17 2.06320 0.00001 -0.00059 0.00003 -0.00056 2.06264 A18 1.05903 0.00000 -0.00036 -0.00025 -0.00061 1.05842 A19 1.86466 -0.00001 -0.00030 -0.00014 -0.00043 1.86422 A20 2.80995 0.00000 -0.00002 0.00016 0.00014 2.81009 A21 2.45642 0.00000 0.00003 -0.00015 -0.00013 2.45629 A22 2.41028 0.00000 0.00007 -0.00003 0.00004 2.41032 A23 2.86272 0.00000 -0.00007 0.00001 -0.00006 2.86267 A24 2.72144 0.00001 -0.00035 0.00010 -0.00024 2.72119 A25 6.25965 0.00000 -0.00021 -0.00039 -0.00059 6.25906 D1 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D2 -3.14126 0.00000 0.00000 -0.00003 -0.00003 -3.14129 D3 3.14131 0.00000 0.00000 -0.00003 -0.00003 3.14128 D4 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D5 0.00041 0.00000 0.00001 0.00001 0.00002 0.00044 D6 -3.14083 0.00000 0.00002 0.00000 0.00002 -3.14081 D7 -0.00044 0.00000 -0.00002 0.00005 0.00003 -0.00041 D8 3.13978 0.00000 -0.00001 0.00000 -0.00001 3.13978 D9 3.14091 0.00000 -0.00002 0.00004 0.00002 3.14093 D10 -0.00205 0.00000 -0.00001 -0.00001 -0.00001 -0.00207 D11 3.14149 0.00000 -0.00006 0.00036 0.00030 -3.14140 D12 0.00014 0.00000 -0.00006 0.00037 0.00030 0.00045 D13 0.00030 0.00000 0.00002 -0.00003 -0.00001 0.00028 D14 -3.14120 0.00000 0.00000 -0.00005 -0.00005 -3.14125 D15 -3.13992 0.00000 0.00001 0.00002 0.00002 -3.13989 D16 0.00177 0.00000 -0.00001 0.00000 -0.00002 0.00176 D17 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D18 -3.14141 0.00000 -0.00002 -0.00002 -0.00004 -3.14145 D19 -3.14147 0.00000 0.00002 0.00002 0.00004 -3.14143 D20 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D21 -0.00057 0.00000 -0.00002 0.00001 -0.00001 -0.00057 D22 3.14106 0.00000 0.00000 0.00003 0.00003 3.14109 D23 2.98028 0.00000 0.00045 0.00006 0.00051 2.98079 D24 -2.66358 0.00000 0.00038 -0.00008 0.00030 -2.66328 D25 2.50109 0.00000 0.00028 0.00043 0.00072 2.50181 D26 0.06887 0.00000 0.00004 0.00016 0.00019 0.06906 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-8.594373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 00:05:35 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 -2.262029 -0.336330 -0.091981 2 6 0 -3.118867 -0.114844 1.003405 3 6 0 -2.562437 -0.045019 2.295570 4 6 0 -1.169696 -0.200681 2.436137 5 6 0 -0.390617 -0.418921 1.283403 6 7 0 -0.916273 -0.487573 0.031924 7 1 0 -3.197892 0.126746 3.162129 8 1 0 -2.655600 -0.396496 -1.104265 9 1 0 -4.189323 -0.000114 0.855229 10 1 0 -0.699932 -0.154021 3.415013 11 1 0 0.688164 -0.543813 1.353036 12 47 0 -4.656918 0.714733 6.002638 13 47 0 -6.418554 0.605869 3.977284 14 47 0 -7.522363 0.861666 1.450844 15 47 0 -9.085542 -0.449430 3.335335 16 47 0 -11.078544 -1.729889 4.588050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408224 0.000000 3 C 2.423944 1.408610 0.000000 4 C 2.757349 2.420612 1.408446 0.000000 5 C 2.323937 2.759386 2.425096 1.408329 0.000000 6 N 1.359885 2.436006 2.833691 2.434496 1.359127 7 H 3.417529 2.173638 1.088223 2.178956 3.421719 8 H 1.087768 2.176285 3.419225 3.844568 3.291141 9 H 2.173640 1.086736 2.173328 3.414330 3.845634 10 H 3.843487 3.415939 2.175766 1.086763 2.170164 11 H 3.291620 3.847044 3.421049 2.177726 1.088217 12 Ag 6.632088 5.295860 4.325092 5.071353 6.462018 13 Ag 5.892652 4.500146 4.256930 5.529572 6.681558 14 Ag 5.611293 4.532609 5.112387 6.515809 7.247741 15 Ag 7.636728 6.414909 6.617821 7.970638 8.933817 16 Ag 10.078474 8.877754 8.978771 10.254486 11.263708 6 7 8 9 10 6 N 0.000000 7 H 3.921907 0.000000 8 H 2.079539 4.332434 0.000000 9 H 3.410031 2.514124 2.519731 0.000000 10 H 3.406370 2.526377 4.930245 4.330362 0.000000 11 H 2.079115 4.338651 4.152204 4.932880 2.516048 12 Ag 7.147544 3.246995 7.466470 5.217803 4.807106 13 Ag 6.858322 3.356591 6.402085 3.883801 5.796224 14 Ag 6.890153 4.708467 5.638877 3.493791 7.171830 15 Ag 8.811978 5.918312 7.813898 5.506884 8.391190 16 Ag 11.205954 8.221012 10.253115 8.024178 10.562905 11 12 13 14 15 11 H 0.000000 12 Ag 7.195320 0.000000 13 Ag 7.662499 2.686498 0.000000 14 Ag 8.330528 5.380631 2.768886 0.000000 15 Ag 9.973152 5.299292 2.939147 2.777375 0.000000 16 Ag 12.260812 7.015306 5.248268 5.404132 2.679725 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2488409 0.0869767 0.0708289 Leave Link 202 at Tue Jun 3 00:05:37 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1463231931 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 00:05:45 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 00:06:04 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 00:06:05 2008, MaxMem= 62914560 cpu: 0.2 (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 Tue Jun 3 00:06:06 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305391107269 Grad=5.869D-04 QCNR: CnvC1=5.87D-09 CnvC2=5.87D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.52D-06 Max=1.15D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-06 Max=5.09D-05 LinEq1: Iter= 2 NonCon= 1 RMS=7.69D-07 Max=1.41D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.58D-07 Max=1.15D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.50D-07 Max=6.22D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-07 Max=4.32D-06 LinEq1: Iter= 6 NonCon= 1 RMS=9.95D-08 Max=3.23D-06 LinEq1: Iter= 7 NonCon= 1 RMS=4.40D-08 Max=9.18D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-08 Max=6.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=4.02D-07 LinEq1: Iter= 10 NonCon= 1 RMS=5.73D-09 Max=1.13D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.33D-09 Max=7.69D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.78D-09 Max=4.09D-08 Linear equations converged to 5.869D-09 5.869D-08 after 12 iterations. Angle between quadratic step and gradient= 32.09 degrees. ILin= 1 X=0.000D+00 Y=-9.773053911073D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915418D+02 DE=-4.35D-07 ILin= 3 X=1.414D+00 Y=-9.773053914672D+02 DE=-3.60D-07 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053911073D+02 DE= 2.50D-12 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053900891D+02 DE= 1.02D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053876310D+02 DE= 3.48D-06 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773053821183D+02 DE= 8.99D-06 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773053702494D+02 DE= 2.09D-05 An expanding polynomial of degree 8 produced 1.0001 Iteration 2 EE= -977.305391541805 Delta-E= -0.000000434536 Grad=8.712D-06 QCNR: CnvC1=8.71D-11 CnvC2=8.71D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-08 Max=5.85D-08 LinEq1: Iter= 1 NonCon= 1 RMS=2.28D-09 Max=5.14D-08 LinEq1: Iter= 2 NonCon= 1 RMS=9.65D-10 Max=3.26D-08 LinEq1: Iter= 3 NonCon= 1 RMS=5.03D-10 Max=1.09D-08 LinEq1: Iter= 4 NonCon= 1 RMS=3.36D-10 Max=1.18D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.82D-10 Max=4.36D-09 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-10 Max=2.81D-09 LinEq1: Iter= 7 NonCon= 1 RMS=6.96D-11 Max=2.22D-09 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-11 Max=2.79D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-11 Max=4.97D-10 Linear equations converged to 8.712D-11 8.712D-10 after 9 iterations. Angle between quadratic step and gradient= 40.61 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915418D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915418D+02 DE=-1.00D-11 Iteration 3 EE= -977.305391541815 Delta-E= -0.000000000010 Grad=4.475D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391542 a.u. after 3 cycles Convg = 0.4475D-07 31 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 00:20:51 2008, MaxMem= 62914560 cpu: 881.1 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 00:21:07 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 00:21:07 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 Tue Jun 3 00:22:40 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34189385D+01 4.81780092D-01-6.96174523D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020547 0.000000964 -0.000005014 2 6 -0.000006879 0.000007066 0.000004176 3 6 -0.000001433 0.000001218 -0.000004368 4 6 -0.000002954 -0.000003268 -0.000000672 5 6 -0.000002786 -0.000012130 -0.000016796 6 7 0.000022657 0.000003485 0.000011442 7 1 -0.000001649 -0.000002492 -0.000005112 8 1 -0.000002412 -0.000003792 0.000002478 9 1 0.000005443 -0.000002804 0.000005039 10 1 0.000002887 0.000003298 -0.000003967 11 1 0.000002126 0.000002631 0.000000490 12 47 0.000000358 0.000001300 -0.000000600 13 47 0.000007790 0.000004630 0.000006910 14 47 -0.000001028 0.000000045 0.000003310 15 47 -0.000001341 -0.000000556 -0.000003990 16 47 -0.000000230 0.000000405 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022657 RMS 0.000006577 Leave Link 716 at Tue Jun 3 00:22:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020414 RMS 0.000004167 Search for a local minimum. Step number 91 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Trust test= 1.36D+00 RLast= 4.63D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00072 0.00209 0.00267 0.00374 Eigenvalues --- 0.00505 0.01077 0.01238 0.01622 0.01830 Eigenvalues --- 0.01977 0.02173 0.02213 0.02247 0.02968 Eigenvalues --- 0.03060 0.03521 0.03941 0.04396 0.04803 Eigenvalues --- 0.06065 0.08195 0.09104 0.09821 0.15335 Eigenvalues --- 0.16003 0.16135 0.17006 0.22019 0.23920 Eigenvalues --- 0.25591 0.34944 0.35171 0.35223 0.35278 Eigenvalues --- 0.36326 0.37734 0.41508 0.43408 0.44447 Eigenvalues --- 0.54684 0.591741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.23869. Iteration 1 RMS(Cart)= 0.00065006 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66116 0.00000 0.00000 0.00001 0.00001 2.66117 R2 2.56981 0.00002 0.00000 0.00003 0.00003 2.56984 R3 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05558 R4 2.66189 -0.00001 0.00000 -0.00001 -0.00001 2.66188 R5 2.05363 -0.00001 -0.00001 -0.00003 -0.00004 2.05360 R6 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R7 2.05644 0.00000 0.00000 -0.00001 -0.00001 2.05643 R8 2.66136 0.00000 0.00000 0.00001 0.00001 2.66136 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56838 -0.00001 0.00000 -0.00001 -0.00001 2.56837 R11 2.05643 0.00000 0.00000 0.00000 0.00001 2.05644 R12 9.86022 0.00000 0.00096 -0.00270 -0.00174 9.85848 R13 7.33932 0.00000 0.00040 -0.00222 -0.00182 7.33750 R14 5.07674 0.00000 -0.00001 -0.00004 -0.00004 5.07670 R15 5.23244 0.00000 -0.00001 -0.00007 -0.00008 5.23235 R16 5.55418 0.00001 -0.00001 -0.00007 -0.00009 5.55410 R17 5.24848 0.00000 -0.00003 -0.00010 -0.00013 5.24835 R18 5.06395 0.00000 0.00000 0.00003 0.00003 5.06398 A1 2.15167 0.00000 0.00000 -0.00001 -0.00001 2.15166 A2 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 A5 2.10585 0.00000 0.00001 0.00000 0.00001 2.10585 A6 2.10476 0.00000 -0.00001 0.00000 -0.00001 2.10475 A7 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 A8 2.10323 -0.00001 -0.00001 -0.00005 -0.00006 2.10317 A9 2.11227 0.00000 0.00001 0.00005 0.00005 2.11232 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10899 0.00000 0.00000 0.00002 0.00002 2.10901 A12 2.09993 0.00000 0.00000 -0.00002 -0.00002 2.09991 A13 2.15024 0.00000 0.00000 0.00000 0.00000 2.15024 A14 2.11041 0.00000 0.00000 -0.00001 -0.00001 2.11040 A15 2.02253 0.00000 0.00000 0.00001 0.00001 2.02255 A16 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 A17 2.06264 0.00001 -0.00013 0.00056 0.00042 2.06306 A18 1.05842 0.00000 -0.00014 0.00031 0.00016 1.05859 A19 1.86422 -0.00001 -0.00010 0.00000 -0.00010 1.86412 A20 2.81009 0.00000 0.00003 0.00001 0.00005 2.81013 A21 2.45629 0.00000 -0.00003 0.00000 -0.00003 2.45626 A22 2.41032 0.00000 0.00001 0.00006 0.00007 2.41039 A23 2.86267 0.00000 -0.00001 -0.00006 -0.00008 2.86259 A24 2.72119 0.00001 -0.00006 0.00038 0.00032 2.72151 A25 6.25906 0.00000 -0.00014 -0.00020 -0.00035 6.25871 D1 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 D2 -3.14129 0.00000 -0.00001 -0.00004 -0.00005 -3.14134 D3 3.14128 0.00000 -0.00001 -0.00002 -0.00003 3.14125 D4 -0.00006 0.00000 -0.00001 -0.00003 -0.00003 -0.00009 D5 0.00044 0.00000 0.00001 0.00004 0.00005 0.00048 D6 -3.14081 0.00000 0.00000 0.00003 0.00003 -3.14078 D7 -0.00041 0.00000 0.00001 0.00001 0.00002 -0.00039 D8 3.13978 0.00000 0.00000 0.00001 0.00001 3.13979 D9 3.14093 0.00000 0.00001 0.00002 0.00002 3.14096 D10 -0.00207 0.00000 0.00000 0.00002 0.00002 -0.00205 D11 -3.14140 0.00000 0.00007 0.00011 0.00018 -3.14121 D12 0.00045 0.00000 0.00007 0.00011 0.00018 0.00063 D13 0.00028 0.00000 0.00000 0.00001 0.00000 0.00029 D14 -3.14125 0.00000 -0.00001 -0.00004 -0.00005 -3.14130 D15 -3.13989 0.00000 0.00001 0.00000 0.00001 -3.13989 D16 0.00176 0.00000 0.00000 -0.00004 -0.00005 0.00171 D17 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D18 -3.14145 0.00000 -0.00001 -0.00006 -0.00007 -3.14151 D19 -3.14143 0.00000 0.00001 0.00005 0.00006 -3.14138 D20 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D21 -0.00057 0.00000 0.00000 -0.00002 -0.00002 -0.00060 D22 3.14109 0.00000 0.00001 0.00003 0.00004 3.14113 D23 2.98079 0.00000 0.00012 -0.00002 0.00010 2.98089 D24 -2.66328 0.00000 0.00007 0.00036 0.00043 -2.66285 D25 2.50181 0.00000 0.00017 -0.00044 -0.00027 2.50154 D26 0.06906 0.00000 0.00005 0.00007 0.00012 0.06918 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002158 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-4.136171D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 00:22:53 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 -2.262487 -0.336207 -0.091714 2 6 0 -3.119027 -0.114759 1.003917 3 6 0 -2.562266 -0.045179 2.295947 4 6 0 -1.169506 -0.201013 2.436153 5 6 0 -0.390728 -0.419172 1.283196 6 7 0 -0.916696 -0.487587 0.031843 7 1 0 -3.197531 0.126539 3.162646 8 1 0 -2.656315 -0.396216 -1.103904 9 1 0 -4.189487 0.000129 0.856034 10 1 0 -0.699475 -0.154496 3.414906 11 1 0 0.688066 -0.544127 1.352555 12 47 0 -4.657072 0.715874 6.002385 13 47 0 -6.418540 0.606504 3.976942 14 47 0 -7.522406 0.862052 1.450550 15 47 0 -9.085092 -0.449708 3.334887 16 47 0 -11.077864 -1.730752 4.587408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408228 0.000000 3 C 2.423940 1.408605 0.000000 4 C 2.757353 2.420614 1.408446 0.000000 5 C 2.323949 2.759399 2.425100 1.408332 0.000000 6 N 1.359903 2.436020 2.833689 2.434491 1.359120 7 H 3.417499 2.173592 1.088217 2.178983 3.421735 8 H 1.087764 2.176288 3.419219 3.844569 3.291148 9 H 2.173632 1.086716 2.173304 3.414311 3.845627 10 H 3.843489 3.415945 2.175778 1.086762 2.170154 11 H 3.291642 3.847060 3.421052 2.177725 1.088220 12 Ag 6.631662 5.295301 4.324939 5.071667 6.462256 13 Ag 5.891981 4.499542 4.256910 5.529780 6.681526 14 Ag 5.610807 4.532482 5.112804 6.516200 7.247784 15 Ag 7.635602 6.414011 6.617424 7.970324 8.933215 16 Ag 10.077192 8.876706 8.978160 10.253953 11.262900 6 7 8 9 10 6 N 0.000000 7 H 3.921899 0.000000 8 H 2.079554 4.332394 0.000000 9 H 3.410032 2.514044 2.519735 0.000000 10 H 3.406355 2.526439 4.930243 4.330348 0.000000 11 H 2.079120 4.338673 4.152223 4.932876 2.516024 12 Ag 7.147454 3.246797 7.465863 5.216881 4.807823 13 Ag 6.857925 3.356835 6.401154 3.882838 5.796784 14 Ag 6.889824 4.709225 5.638025 3.493525 7.172479 15 Ag 8.811029 5.918201 7.812484 5.505817 8.391193 16 Ag 11.204819 8.220652 10.251561 8.023019 10.562684 11 12 13 14 15 11 H 0.000000 12 Ag 7.195764 0.000000 13 Ag 7.662585 2.686476 0.000000 14 Ag 8.330594 5.380586 2.768841 0.000000 15 Ag 9.972621 5.299197 2.939101 2.777305 0.000000 16 Ag 12.260076 7.015319 5.248307 5.404052 2.679743 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2487965 0.0869835 0.0708383 Leave Link 202 at Tue Jun 3 00:22:56 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1658867762 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 00:22:58 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 00:23:08 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 00:23:09 2008, MaxMem= 62914560 cpu: 0.2 (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 Tue Jun 3 00:23:10 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305391362612 Grad=4.165D-04 QCNR: CnvC1=4.16D-09 CnvC2=4.16D-08 LinEq1: Iter= 0 NonCon= 1 RMS=4.01D-06 Max=7.42D-05 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.28D-07 Max=3.82D-05 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-07 Max=1.04D-05 LinEq1: Iter= 3 NonCon= 1 RMS=2.92D-07 Max=7.44D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.63D-07 Max=4.66D-06 LinEq1: Iter= 5 NonCon= 1 RMS=7.79D-08 Max=2.23D-06 LinEq1: Iter= 6 NonCon= 1 RMS=5.62D-08 Max=1.70D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.15D-08 Max=8.37D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-08 Max=4.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=3.82D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.53D-09 Max=8.76D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.35D-09 Max=7.63D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.09D-09 Max=2.71D-08 Linear equations converged to 4.165D-09 4.165D-08 after 12 iterations. Angle between quadratic step and gradient= 31.56 degrees. ILin= 1 X=0.000D+00 Y=-9.773053913626D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915505D+02 DE=-1.88D-07 ILin= 3 X=1.414D+00 Y=-9.773053915182D+02 DE=-1.56D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391550478 Delta-E= -0.000000187866 Grad=6.421D-06 QCNR: CnvC1=6.42D-11 CnvC2=6.42D-10 LinEq1: Iter= 0 NonCon= 1 RMS=9.20D-09 Max=4.15D-08 LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-09 Max=3.42D-08 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-10 Max=1.14D-08 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-10 Max=1.16D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-10 Max=4.56D-09 LinEq1: Iter= 5 NonCon= 1 RMS=6.78D-11 Max=1.88D-09 LinEq1: Iter= 6 NonCon= 1 RMS=4.60D-11 Max=1.61D-09 LinEq1: Iter= 7 NonCon= 0 RMS=2.69D-11 Max=4.87D-10 Linear equations converged to 6.421D-11 6.421D-10 after 7 iterations. Angle between quadratic step and gradient= 40.65 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915505D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915505D+02 DE=-5.23D-12 Iteration 3 EE= -977.305391550483 Delta-E= -0.000000000005 Grad=2.774D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391550 a.u. after 3 cycles Convg = 0.2774D-07 24 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 00:34:19 2008, MaxMem= 62914560 cpu: 666.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 00:34:35 2008, MaxMem= 62914560 cpu: 15.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 00:34:35 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 Tue Jun 3 00:36:08 2008, MaxMem= 62914560 cpu: 91.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34187980D+01 4.81535485D-01-6.96094210D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008699 0.000002904 0.000002907 2 6 0.000010033 0.000001797 -0.000003679 3 6 0.000000505 0.000000330 -0.000003991 4 6 -0.000003576 -0.000001232 -0.000001231 5 6 -0.000003299 -0.000005423 -0.000012584 6 7 0.000008116 -0.000000399 0.000004484 7 1 0.000000448 -0.000000203 0.000001109 8 1 -0.000002126 -0.000003002 0.000000353 9 1 -0.000007969 -0.000002516 0.000002154 10 1 0.000001584 0.000001382 -0.000002018 11 1 0.000000151 0.000000559 -0.000000590 12 47 0.000001375 0.000001232 0.000001059 13 47 0.000008554 0.000004661 0.000008748 14 47 0.000000338 0.000002250 -0.000001905 15 47 -0.000006146 -0.000003382 -0.000001127 16 47 0.000000710 0.000001044 0.000006311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012584 RMS 0.000004336 Leave Link 716 at Tue Jun 3 00:36:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008977 RMS 0.000002861 Search for a local minimum. Step number 92 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 Trust test= 2.10D+00 RLast= 2.69D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00071 0.00188 0.00272 0.00356 Eigenvalues --- 0.00487 0.01027 0.01253 0.01592 0.01840 Eigenvalues --- 0.01976 0.02172 0.02204 0.02261 0.02782 Eigenvalues --- 0.02999 0.03574 0.03971 0.04360 0.04609 Eigenvalues --- 0.06073 0.07971 0.08544 0.09834 0.15374 Eigenvalues --- 0.16021 0.16520 0.17243 0.22019 0.23638 Eigenvalues --- 0.25708 0.34904 0.35140 0.35224 0.35279 Eigenvalues --- 0.37294 0.41381 0.42037 0.43444 0.45722 Eigenvalues --- 0.51976 0.611081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.12376. Iteration 1 RMS(Cart)= 0.00083399 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 0.00000 0.00000 0.00000 0.00000 2.66117 R2 2.56984 0.00001 0.00000 0.00001 0.00001 2.56986 R3 2.05558 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.66188 0.00000 0.00000 0.00000 0.00000 2.66187 R5 2.05360 0.00001 0.00000 -0.00001 -0.00001 2.05358 R6 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R7 2.05643 0.00000 0.00000 -0.00001 -0.00001 2.05642 R8 2.66136 0.00000 0.00000 0.00000 0.00000 2.66137 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56837 -0.00001 0.00000 -0.00001 -0.00001 2.56836 R11 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R12 9.85848 0.00000 -0.00022 0.00451 0.00429 9.86277 R13 7.33750 0.00000 -0.00023 0.00275 0.00252 7.34002 R14 5.07670 0.00000 -0.00001 -0.00006 -0.00007 5.07664 R15 5.23235 0.00000 -0.00001 -0.00002 -0.00003 5.23232 R16 5.55410 0.00001 -0.00001 0.00005 0.00004 5.55413 R17 5.24835 0.00000 -0.00002 -0.00007 -0.00008 5.24826 R18 5.06398 0.00000 0.00000 0.00003 0.00003 5.06401 A1 2.15166 0.00000 0.00000 0.00000 0.00000 2.15166 A2 2.10880 0.00000 0.00000 0.00000 0.00000 2.10881 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 A5 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A6 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A7 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A8 2.10317 0.00000 -0.00001 0.00001 0.00000 2.10318 A9 2.11232 0.00000 0.00001 -0.00001 0.00000 2.11231 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10901 0.00000 0.00000 0.00000 0.00000 2.10902 A12 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A13 2.15024 0.00000 0.00000 0.00000 0.00000 2.15024 A14 2.11040 0.00000 0.00000 -0.00001 -0.00001 2.11039 A15 2.02255 0.00000 0.00000 0.00001 0.00001 2.02256 A16 2.04995 0.00000 0.00000 0.00000 0.00000 2.04994 A17 2.06306 0.00001 0.00005 -0.00082 -0.00077 2.06229 A18 1.05859 0.00000 0.00002 -0.00058 -0.00056 1.05802 A19 1.86412 -0.00001 -0.00001 -0.00066 -0.00068 1.86344 A20 2.81013 0.00000 0.00001 -0.00002 -0.00001 2.81012 A21 2.45626 0.00000 0.00000 0.00003 0.00002 2.45628 A22 2.41039 0.00000 0.00001 -0.00006 -0.00005 2.41034 A23 2.86259 0.00000 -0.00001 0.00005 0.00004 2.86263 A24 2.72151 0.00001 0.00004 -0.00046 -0.00042 2.72109 A25 6.25871 0.00000 -0.00004 -0.00015 -0.00019 6.25853 D1 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D2 -3.14134 0.00000 -0.00001 0.00001 0.00000 -3.14134 D3 3.14125 0.00000 0.00000 -0.00002 -0.00003 3.14122 D4 -0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00010 D5 0.00048 0.00000 0.00001 0.00002 0.00002 0.00051 D6 -3.14078 0.00000 0.00000 0.00003 0.00003 -3.14075 D7 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D8 3.13979 0.00000 0.00000 0.00001 0.00001 3.13980 D9 3.14096 0.00000 0.00000 -0.00001 -0.00001 3.14095 D10 -0.00205 0.00000 0.00000 -0.00001 -0.00001 -0.00206 D11 -3.14121 0.00000 0.00002 0.00008 0.00011 -3.14111 D12 0.00063 0.00000 0.00002 0.00010 0.00012 0.00075 D13 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D14 -3.14130 0.00000 -0.00001 -0.00002 -0.00003 -3.14133 D15 -3.13989 0.00000 0.00000 -0.00001 0.00000 -3.13989 D16 0.00171 0.00000 -0.00001 -0.00003 -0.00003 0.00168 D17 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D18 -3.14151 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D19 -3.14138 0.00000 0.00001 0.00003 0.00004 -3.14134 D20 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D21 -0.00060 0.00000 0.00000 -0.00002 -0.00002 -0.00062 D22 3.14113 0.00000 0.00001 0.00002 0.00002 3.14115 D23 2.98089 0.00000 0.00001 0.00003 0.00004 2.98092 D24 -2.66285 0.00000 0.00005 0.00015 0.00021 -2.66264 D25 2.50154 0.00000 -0.00003 0.00030 0.00026 2.50180 D26 0.06918 0.00000 0.00001 0.00027 0.00028 0.06946 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.201746D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 00:36:12 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 -2.262203 -0.336180 -0.092111 2 6 0 -3.119165 -0.114748 1.003195 3 6 0 -2.562911 -0.045274 2.295448 4 6 0 -1.170216 -0.201183 2.436195 5 6 0 -0.390989 -0.419314 1.283533 6 7 0 -0.916460 -0.487621 0.031970 7 1 0 -3.198505 0.126420 3.161906 8 1 0 -2.655635 -0.396133 -1.104457 9 1 0 -4.189554 0.000189 0.854897 10 1 0 -0.700565 -0.154722 3.415132 11 1 0 0.687776 -0.544293 1.353320 12 47 0 -4.657032 0.716628 6.003463 13 47 0 -6.418108 0.606966 3.977742 14 47 0 -7.521535 0.862305 1.451153 15 47 0 -9.084262 -0.449925 3.335061 16 47 0 -11.077061 -1.731232 4.587306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408229 0.000000 3 C 2.423940 1.408603 0.000000 4 C 2.757352 2.420612 1.408445 0.000000 5 C 2.323951 2.759400 2.425103 1.408334 0.000000 6 N 1.359911 2.436026 2.833692 2.434490 1.359116 7 H 3.417496 2.173589 1.088213 2.178976 3.421732 8 H 1.087763 2.176289 3.419218 3.844567 3.291147 9 H 2.173625 1.086709 2.173297 3.414302 3.845621 10 H 3.843487 3.415942 2.175777 1.086760 2.170152 11 H 3.291649 3.847063 3.421051 2.177722 1.088221 12 Ag 6.633221 5.297065 4.326108 5.072047 6.462757 13 Ag 5.892772 4.500203 4.256533 5.529001 6.681180 14 Ag 5.610579 4.531684 5.111212 6.514643 7.246746 15 Ag 7.635374 6.413449 6.616083 7.968812 8.932116 16 Ag 10.076945 8.876203 8.976960 10.252508 11.261802 6 7 8 9 10 6 N 0.000000 7 H 3.921897 0.000000 8 H 2.079559 4.332392 0.000000 9 H 3.410031 2.514041 2.519731 0.000000 10 H 3.406350 2.526433 4.930239 4.330340 0.000000 11 H 2.079122 4.338665 4.152230 4.932872 2.516014 12 Ag 7.148484 3.248091 7.467687 5.219153 4.807529 13 Ag 6.858234 3.355944 6.402433 3.884172 5.795429 14 Ag 6.889369 4.707100 5.638421 3.492973 7.170578 15 Ag 8.810496 5.916443 7.812776 5.505633 8.389275 16 Ag 11.204262 8.219141 10.251784 8.022871 10.560826 11 12 13 14 15 11 H 0.000000 12 Ag 7.195882 0.000000 13 Ag 7.662021 2.686440 0.000000 14 Ag 8.329518 5.380532 2.768827 0.000000 15 Ag 9.971405 5.299206 2.939121 2.777261 0.000000 16 Ag 12.258828 7.015290 5.248293 5.404041 2.679760 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2487117 0.0869968 0.0708448 Leave Link 202 at Tue Jun 3 00:36:16 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1749776002 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 00:36:17 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 00:36:41 2008, MaxMem= 62914560 cpu: 9.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 00:36:42 2008, MaxMem= 62914560 cpu: 0.2 (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 Tue Jun 3 00:36:43 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= 187119 LGW= 187118. 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= -977.305391224093 Grad=5.639D-04 QCNR: CnvC1=5.64D-09 CnvC2=5.64D-08 LinEq1: Iter= 0 NonCon= 1 RMS=5.04D-06 Max=8.16D-05 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-06 Max=5.05D-05 LinEq1: Iter= 2 NonCon= 1 RMS=6.11D-07 Max=1.65D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-07 Max=8.44D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-07 Max=5.90D-06 LinEq1: Iter= 5 NonCon= 1 RMS=9.26D-08 Max=2.87D-06 LinEq1: Iter= 6 NonCon= 1 RMS=5.96D-08 Max=1.66D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-08 Max=6.95D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-08 Max=7.02D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=4.56D-09 Max=1.68D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-09 Max=8.61D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.36D-09 Max=3.71D-08 Linear equations converged to 5.639D-09 5.639D-08 after 12 iterations. Angle between quadratic step and gradient= 27.55 degrees. ILin= 1 X=0.000D+00 Y=-9.773053912241D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915519D+02 DE=-3.28D-07 ILin= 3 X=1.414D+00 Y=-9.773053914956D+02 DE=-2.72D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391551882 Delta-E= -0.000000327789 Grad=8.319D-06 QCNR: CnvC1=8.32D-11 CnvC2=8.32D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-08 Max=5.61D-08 LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-09 Max=4.63D-08 LinEq1: Iter= 2 NonCon= 1 RMS=8.34D-10 Max=2.89D-08 LinEq1: Iter= 3 NonCon= 1 RMS=5.40D-10 Max=1.25D-08 LinEq1: Iter= 4 NonCon= 1 RMS=3.32D-10 Max=1.35D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.59D-10 Max=3.43D-09 LinEq1: Iter= 6 NonCon= 1 RMS=9.04D-11 Max=2.03D-09 LinEq1: Iter= 7 NonCon= 1 RMS=5.97D-11 Max=1.20D-09 LinEq1: Iter= 8 NonCon= 0 RMS=3.31D-11 Max=5.79D-10 Linear equations converged to 8.319D-11 8.319D-10 after 8 iterations. Angle between quadratic step and gradient= 40.95 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915519D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915519D+02 DE=-9.55D-12 Iteration 3 EE= -977.305391551892 Delta-E= -0.000000000010 Grad=3.498D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391552 a.u. after 3 cycles Convg = 0.3498D-07 25 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 00:48:28 2008, MaxMem= 62914560 cpu: 694.8 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 00:48:44 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 00:48:45 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 Tue Jun 3 00:50:18 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34177029D+01 4.81289499D-01-6.96197869D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002764 0.000002645 0.000005822 2 6 0.000015663 -0.000001474 -0.000007306 3 6 0.000000646 -0.000000195 -0.000003625 4 6 -0.000002671 -0.000000412 -0.000001211 5 6 -0.000002642 -0.000000781 -0.000008670 6 7 0.000000149 -0.000002448 0.000000753 7 1 0.000001650 0.000001033 0.000003579 8 1 -0.000002097 -0.000002004 -0.000000755 9 1 -0.000012651 -0.000001686 0.000002097 10 1 0.000000772 0.000000253 -0.000001083 11 1 -0.000000744 -0.000000635 -0.000001299 12 47 0.000002969 0.000001171 0.000001944 13 47 0.000007888 0.000004050 0.000007906 14 47 0.000000521 0.000003504 -0.000005320 15 47 -0.000008529 -0.000004518 0.000001542 16 47 0.000001838 0.000001497 0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015663 RMS 0.000004535 Leave Link 716 at Tue Jun 3 00:50:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012911 RMS 0.000002856 Search for a local minimum. Step number 93 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 Trust test= 1.17D+00 RLast= 5.16D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00071 0.00194 0.00277 0.00355 Eigenvalues --- 0.00433 0.00920 0.01243 0.01607 0.01839 Eigenvalues --- 0.01940 0.02132 0.02196 0.02266 0.02425 Eigenvalues --- 0.03003 0.03606 0.03848 0.04318 0.04599 Eigenvalues --- 0.06023 0.07353 0.08346 0.09930 0.15467 Eigenvalues --- 0.16024 0.16602 0.17308 0.22028 0.23550 Eigenvalues --- 0.25647 0.34862 0.35138 0.35225 0.35279 Eigenvalues --- 0.37255 0.41152 0.42452 0.43083 0.47130 Eigenvalues --- 0.51806 0.627091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15537999D-08. Quartic linear search produced a step of -0.34199. Iteration 1 RMS(Cart)= 0.00115276 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 -0.00001 0.00000 0.00000 0.00000 2.66117 R2 2.56986 0.00000 -0.00001 0.00004 0.00003 2.56989 R3 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05557 R4 2.66187 0.00000 0.00000 0.00000 0.00000 2.66187 R5 2.05358 0.00001 0.00000 -0.00002 -0.00002 2.05356 R6 2.66158 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.05642 0.00000 0.00000 -0.00001 0.00000 2.05642 R8 2.66137 0.00000 0.00000 0.00001 0.00001 2.66137 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56836 -0.00001 0.00000 -0.00002 -0.00002 2.56834 R11 2.05644 0.00000 0.00000 0.00001 0.00001 2.05644 R12 9.86277 0.00000 -0.00147 -0.00301 -0.00448 9.85829 R13 7.34002 0.00000 -0.00086 -0.00287 -0.00373 7.33629 R14 5.07664 0.00000 0.00002 -0.00005 -0.00003 5.07661 R15 5.23232 0.00001 0.00001 -0.00007 -0.00006 5.23227 R16 5.55413 0.00001 -0.00001 0.00002 0.00000 5.55414 R17 5.24826 0.00000 0.00003 -0.00010 -0.00007 5.24819 R18 5.06401 0.00000 -0.00001 0.00005 0.00004 5.06405 A1 2.15166 0.00000 0.00000 -0.00001 -0.00001 2.15165 A2 2.10881 0.00000 0.00000 0.00001 0.00001 2.10881 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 A5 2.10585 0.00000 0.00000 0.00001 0.00001 2.10586 A6 2.10475 0.00000 0.00000 -0.00001 -0.00001 2.10474 A7 2.06769 0.00000 0.00000 0.00000 0.00000 2.06770 A8 2.10318 0.00000 0.00000 -0.00006 -0.00006 2.10312 A9 2.11231 0.00000 0.00000 0.00005 0.00006 2.11237 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10902 0.00000 0.00000 0.00003 0.00002 2.10904 A12 2.09991 0.00000 0.00000 -0.00003 -0.00002 2.09988 A13 2.15024 0.00000 0.00000 0.00000 0.00000 2.15024 A14 2.11039 0.00000 0.00000 -0.00002 -0.00002 2.11037 A15 2.02256 0.00000 0.00000 0.00002 0.00002 2.02257 A16 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 A17 2.06229 0.00001 0.00026 0.00077 0.00103 2.06332 A18 1.05802 0.00000 0.00019 0.00021 0.00040 1.05843 A19 1.86344 0.00000 0.00023 -0.00024 0.00000 1.86344 A20 2.81012 0.00000 0.00000 -0.00008 -0.00008 2.81004 A21 2.45628 0.00000 -0.00001 0.00010 0.00009 2.45638 A22 2.41034 0.00000 0.00002 -0.00007 -0.00005 2.41029 A23 2.86263 0.00000 -0.00001 0.00007 0.00006 2.86269 A24 2.72109 0.00000 0.00014 0.00057 0.00071 2.72180 A25 6.25853 0.00000 0.00006 -0.00020 -0.00014 6.25839 D1 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00004 D2 -3.14134 0.00000 0.00000 -0.00004 -0.00004 -3.14138 D3 3.14122 0.00000 0.00001 -0.00003 -0.00002 3.14120 D4 -0.00010 0.00000 0.00000 -0.00004 -0.00003 -0.00014 D5 0.00051 0.00000 -0.00001 0.00005 0.00004 0.00055 D6 -3.14075 0.00000 -0.00001 0.00004 0.00003 -3.14072 D7 -0.00038 0.00000 0.00000 0.00001 0.00000 -0.00038 D8 3.13980 0.00000 0.00000 0.00002 0.00001 3.13981 D9 3.14095 0.00000 0.00000 0.00001 0.00002 3.14096 D10 -0.00206 0.00000 0.00000 0.00002 0.00002 -0.00203 D11 -3.14111 0.00000 -0.00004 0.00020 0.00017 -3.14094 D12 0.00075 0.00000 -0.00004 0.00020 0.00016 0.00091 D13 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D14 -3.14133 0.00000 0.00001 -0.00003 -0.00002 -3.14136 D15 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D16 0.00168 0.00000 0.00001 -0.00004 -0.00003 0.00165 D17 0.00023 0.00000 0.00000 0.00001 0.00000 0.00023 D18 -3.14155 0.00000 0.00001 -0.00006 -0.00005 3.14159 D19 -3.14134 0.00000 -0.00001 0.00005 0.00004 -3.14131 D20 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D21 -0.00062 0.00000 0.00001 -0.00003 -0.00003 -0.00064 D22 3.14115 0.00000 -0.00001 0.00003 0.00002 3.14117 D23 2.98092 0.00000 -0.00001 -0.00036 -0.00037 2.98055 D24 -2.66264 0.00000 -0.00007 0.00020 0.00013 -2.66251 D25 2.50180 0.00000 -0.00009 -0.00048 -0.00057 2.50123 D26 0.06946 0.00000 -0.00010 0.00019 0.00009 0.06956 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.252130D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 00:50:21 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 -2.263142 -0.336302 -0.091472 2 6 0 -3.119372 -0.114820 1.004394 3 6 0 -2.562263 -0.045334 2.296276 4 6 0 -1.169482 -0.201275 2.436112 5 6 0 -0.391015 -0.419443 1.282937 6 7 0 -0.917302 -0.487750 0.031727 7 1 0 -3.197332 0.126388 3.163111 8 1 0 -2.657240 -0.396287 -1.103554 9 1 0 -4.189846 0.000156 0.856811 10 1 0 -0.699160 -0.154787 3.414725 11 1 0 0.687799 -0.544403 1.352032 12 47 0 -4.657291 0.717330 6.002873 13 47 0 -6.418327 0.607470 3.977150 14 47 0 -7.521681 0.863109 1.450593 15 47 0 -9.084122 -0.450065 3.334028 16 47 0 -11.076647 -1.732102 4.586009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408228 0.000000 3 C 2.423939 1.408601 0.000000 4 C 2.757355 2.420612 1.408444 0.000000 5 C 2.323956 2.759404 2.425105 1.408339 0.000000 6 N 1.359926 2.436035 2.833693 2.434488 1.359107 7 H 3.417471 2.173550 1.088212 2.179007 3.421754 8 H 1.087760 2.176290 3.419216 3.844566 3.291147 9 H 2.173622 1.086699 2.173282 3.414289 3.845616 10 H 3.843489 3.415950 2.175790 1.086760 2.170142 11 H 3.291667 3.847070 3.421049 2.177718 1.088223 12 Ag 6.631978 5.295513 4.325466 5.072518 6.463061 13 Ag 5.891515 4.499120 4.256843 5.529850 6.681453 14 Ag 5.609704 4.531640 5.112364 6.515719 7.247030 15 Ag 7.633659 6.412318 6.616296 7.969296 8.931854 16 Ag 10.074967 8.874784 8.976792 10.252679 11.261265 6 7 8 9 10 6 N 0.000000 7 H 3.921897 0.000000 8 H 2.079570 4.332358 0.000000 9 H 3.410038 2.513969 2.519738 0.000000 10 H 3.406337 2.526506 4.930238 4.330337 0.000000 11 H 2.079127 4.338688 4.152244 4.932871 2.515981 12 Ag 7.148029 3.247297 7.466034 5.216781 4.808939 13 Ag 6.857634 3.356919 6.400536 3.882199 5.797087 14 Ag 6.888818 4.709083 5.636713 3.492619 7.172218 15 Ag 8.809288 5.917415 7.810240 5.503930 8.390547 16 Ag 11.202776 8.219624 10.248997 8.020952 10.561821 11 12 13 14 15 11 H 0.000000 12 Ag 7.196685 0.000000 13 Ag 7.662576 2.686424 0.000000 14 Ag 8.329848 5.380449 2.768795 0.000000 15 Ag 9.971341 5.299281 2.939124 2.777224 0.000000 16 Ag 12.258525 7.015366 5.248262 5.404048 2.679782 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2486790 0.0870007 0.0708542 Leave Link 202 at Tue Jun 3 00:50:23 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.1931093844 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 00:50:24 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 00:50:34 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 00:50:35 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 Tue Jun 3 00:50:36 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305390707780 Grad=9.265D-04 QCNR: CnvC1=9.26D-09 CnvC2=9.26D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.79D-06 Max=1.41D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-06 Max=8.76D-05 LinEq1: Iter= 2 NonCon= 1 RMS=7.91D-07 Max=2.26D-05 LinEq1: Iter= 3 NonCon= 1 RMS=5.86D-07 Max=1.41D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-07 Max=8.78D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.42D-07 Max=4.30D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.78D-08 Max=1.53D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-08 Max=6.38D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.40D-08 Max=3.35D-07 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-09 Max=1.81D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.02D-09 Max=6.52D-08 Linear equations converged to 9.265D-09 9.265D-08 after 10 iterations. Angle between quadratic step and gradient= 24.66 degrees. ILin= 1 X=0.000D+00 Y=-9.773053907078D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915584D+02 DE=-8.51D-07 ILin= 3 X=1.414D+00 Y=-9.773053914124D+02 DE=-7.05D-07 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053907078D+02 DE= 3.87D-12 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053887147D+02 DE= 1.99D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053839031D+02 DE= 6.80D-06 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773053731122D+02 DE= 1.76D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773053498794D+02 DE= 4.08D-05 An expanding polynomial of degree 8 produced 1.0000 Iteration 2 EE= -977.305391558368 Delta-E= -0.000000850588 Grad=1.408D-05 QCNR: CnvC1=1.41D-10 CnvC2=1.41D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.24D-08 Max=9.20D-08 LinEq1: Iter= 1 NonCon= 1 RMS=2.86D-09 Max=6.60D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-09 Max=4.42D-08 LinEq1: Iter= 3 NonCon= 1 RMS=9.67D-10 Max=2.69D-08 LinEq1: Iter= 4 NonCon= 1 RMS=7.51D-10 Max=2.52D-08 LinEq1: Iter= 5 NonCon= 1 RMS=4.39D-10 Max=1.08D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.44D-10 Max=6.32D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-10 Max=3.11D-09 LinEq1: Iter= 8 NonCon= 0 RMS=4.99D-11 Max=1.35D-09 Linear equations converged to 1.408D-10 1.408D-09 after 8 iterations. Angle between quadratic step and gradient= 41.10 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915584D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915584D+02 DE=-2.84D-11 Iteration 3 EE= -977.305391558397 Delta-E= -0.000000000028 Grad=7.284D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391558 a.u. after 3 cycles Convg = 0.7284D-07 28 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 01:04:14 2008, MaxMem= 62914560 cpu: 814.6 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 01:04:29 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 01:04:30 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 Tue Jun 3 01:06:03 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34181771D+01 4.81245837D-01-6.96020205D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008067 0.000003256 0.000009917 2 6 0.000022746 -0.000003542 -0.000010626 3 6 0.000000606 -0.000001512 -0.000003261 4 6 -0.000001694 0.000000274 -0.000002868 5 6 -0.000001301 0.000004798 -0.000002084 6 7 -0.000011887 -0.000005732 -0.000005098 7 1 0.000003176 0.000002605 0.000006284 8 1 -0.000002287 -0.000001092 -0.000002142 9 1 -0.000019129 -0.000001957 -0.000000306 10 1 -0.000000242 -0.000000825 0.000000127 11 1 -0.000002190 -0.000002112 -0.000002960 12 47 0.000003820 0.000001095 0.000004029 13 47 0.000007553 0.000003995 0.000008269 14 47 0.000000617 0.000004497 -0.000007998 15 47 -0.000010842 -0.000006264 0.000003929 16 47 0.000002988 0.000002517 0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022746 RMS 0.000006447 Leave Link 716 at Tue Jun 3 01:06:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019891 RMS 0.000003987 Search for a local minimum. Step number 94 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 Trust test= 1.53D+00 RLast= 6.03D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00070 0.00179 0.00277 0.00339 Eigenvalues --- 0.00383 0.00873 0.01251 0.01579 0.01796 Eigenvalues --- 0.01887 0.02035 0.02186 0.02249 0.02288 Eigenvalues --- 0.03001 0.03603 0.03745 0.04337 0.04599 Eigenvalues --- 0.05917 0.07183 0.08325 0.10067 0.15642 Eigenvalues --- 0.16027 0.16661 0.17182 0.22057 0.23527 Eigenvalues --- 0.25606 0.34917 0.35145 0.35225 0.35280 Eigenvalues --- 0.37408 0.40757 0.42329 0.43092 0.47481 Eigenvalues --- 0.53470 0.662151000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.35812. Iteration 1 RMS(Cart)= 0.00081513 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 -0.00001 0.00000 0.00000 0.00000 2.66117 R2 2.56989 -0.00001 0.00001 0.00000 0.00001 2.56990 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05556 R4 2.66187 0.00000 0.00000 0.00000 -0.00001 2.66186 R5 2.05356 0.00002 -0.00001 0.00000 -0.00001 2.05356 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R8 2.66137 0.00000 0.00000 0.00000 0.00000 2.66138 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56834 0.00000 -0.00001 0.00000 -0.00001 2.56833 R11 2.05644 0.00000 0.00000 0.00000 0.00000 2.05645 R12 9.85829 0.00000 -0.00161 0.00103 -0.00057 9.85771 R13 7.33629 0.00000 -0.00134 0.00024 -0.00110 7.33519 R14 5.07661 0.00000 -0.00001 -0.00002 -0.00003 5.07657 R15 5.23227 0.00001 -0.00002 -0.00001 -0.00003 5.23224 R16 5.55414 0.00001 0.00000 0.00010 0.00011 5.55425 R17 5.24819 0.00001 -0.00002 -0.00003 -0.00005 5.24814 R18 5.06405 0.00000 0.00002 0.00004 0.00006 5.06411 A1 2.15165 0.00000 0.00000 0.00000 0.00000 2.15165 A2 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 A5 2.10586 0.00000 0.00000 -0.00002 -0.00002 2.10584 A6 2.10474 0.00000 0.00000 0.00002 0.00001 2.10476 A7 2.06770 0.00000 0.00000 -0.00001 -0.00001 2.06769 A8 2.10312 0.00001 -0.00002 0.00001 -0.00001 2.10311 A9 2.11237 0.00000 0.00002 -0.00001 0.00001 2.11239 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07427 A11 2.10904 0.00000 0.00001 0.00000 0.00001 2.10905 A12 2.09988 0.00000 -0.00001 0.00000 -0.00001 2.09987 A13 2.15024 0.00000 0.00000 0.00000 0.00000 2.15024 A14 2.11037 0.00000 -0.00001 -0.00001 -0.00001 2.11036 A15 2.02257 0.00000 0.00001 0.00000 0.00001 2.02258 A16 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04994 A17 2.06332 0.00001 0.00037 -0.00012 0.00025 2.06356 A18 1.05843 0.00000 0.00014 -0.00017 -0.00003 1.05839 A19 1.86344 0.00000 0.00000 -0.00057 -0.00057 1.86287 A20 2.81004 0.00000 -0.00003 -0.00008 -0.00011 2.80993 A21 2.45638 0.00000 0.00003 0.00010 0.00013 2.45651 A22 2.41029 0.00000 -0.00002 -0.00012 -0.00014 2.41014 A23 2.86269 0.00000 0.00002 0.00013 0.00015 2.86283 A24 2.72180 0.00000 0.00026 -0.00001 0.00025 2.72205 A25 6.25839 0.00000 -0.00005 0.00014 0.00009 6.25848 D1 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00005 D2 -3.14138 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D3 3.14120 0.00000 -0.00001 0.00000 0.00000 3.14120 D4 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D5 0.00055 0.00000 0.00001 0.00000 0.00002 0.00056 D6 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14070 D7 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D8 3.13981 0.00000 0.00000 0.00000 0.00001 3.13982 D9 3.14096 0.00000 0.00001 0.00000 0.00000 3.14096 D10 -0.00203 0.00000 0.00001 0.00001 0.00002 -0.00202 D11 -3.14094 0.00000 0.00006 0.00012 0.00018 -3.14076 D12 0.00091 0.00000 0.00006 0.00011 0.00017 0.00108 D13 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D14 -3.14136 0.00000 -0.00001 0.00000 -0.00001 -3.14137 D15 -3.13989 0.00000 0.00000 -0.00001 -0.00001 -3.13990 D16 0.00165 0.00000 -0.00001 -0.00001 -0.00003 0.00162 D17 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D18 3.14159 0.00000 -0.00002 -0.00001 -0.00003 3.14157 D19 -3.14131 0.00000 0.00001 0.00001 0.00002 -3.14129 D20 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00005 D21 -0.00064 0.00000 -0.00001 -0.00001 -0.00001 -0.00066 D22 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D23 2.98055 0.00000 -0.00013 -0.00072 -0.00086 2.97970 D24 -2.66251 0.00000 0.00005 -0.00021 -0.00017 -2.66268 D25 2.50123 0.00000 -0.00020 -0.00027 -0.00048 2.50076 D26 0.06956 0.00000 0.00003 0.00024 0.00028 0.06983 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002725 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-4.627571D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 01:06:06 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 -2.263758 -0.336733 -0.091194 2 6 0 -3.119662 -0.115114 1.004901 3 6 0 -2.562159 -0.045319 2.296593 4 6 0 -1.169320 -0.201115 2.436019 5 6 0 -0.391194 -0.419437 1.282641 6 7 0 -0.917860 -0.488028 0.031609 7 1 0 -3.196983 0.126507 3.163587 8 1 0 -2.658170 -0.396957 -1.103138 9 1 0 -4.190186 -0.000259 0.857611 10 1 0 -0.698683 -0.154384 3.414469 11 1 0 0.687655 -0.544267 1.351433 12 47 0 -4.657350 0.717551 6.003303 13 47 0 -6.418170 0.608008 3.977396 14 47 0 -7.521128 0.864524 1.450771 15 47 0 -9.083545 -0.450079 3.333186 16 47 0 -11.075911 -1.733014 4.584567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408229 0.000000 3 C 2.423941 1.408598 0.000000 4 C 2.757353 2.420605 1.408443 0.000000 5 C 2.323953 2.759399 2.425108 1.408341 0.000000 6 N 1.359932 2.436041 2.833702 2.434490 1.359104 7 H 3.417469 2.173542 1.088211 2.179015 3.421763 8 H 1.087758 2.176290 3.419216 3.844562 3.291143 9 H 2.173608 1.086697 2.173286 3.414286 3.845608 10 H 3.843486 3.415948 2.175795 1.086760 2.170136 11 H 3.291670 3.847066 3.421048 2.177714 1.088224 12 Ag 6.632020 5.295455 4.325679 5.073049 6.463550 13 Ag 5.891103 4.498754 4.256848 5.530004 6.681450 14 Ag 5.608976 4.531159 5.112202 6.515502 7.246570 15 Ag 7.632085 6.411008 6.615650 7.968805 8.930993 16 Ag 10.073052 8.873191 8.975918 10.252001 11.260167 6 7 8 9 10 6 N 0.000000 7 H 3.921906 0.000000 8 H 2.079573 4.332352 0.000000 9 H 3.410033 2.513970 2.519718 0.000000 10 H 3.406332 2.526529 4.930233 4.330344 0.000000 11 H 2.079129 4.338693 4.152249 4.932864 2.515960 12 Ag 7.148311 3.247460 7.465946 5.216478 4.809718 13 Ag 6.857401 3.357108 6.399951 3.881618 5.797470 14 Ag 6.888148 4.709208 5.635792 3.492114 7.172172 15 Ag 8.807966 5.917164 7.808280 5.502342 8.390468 16 Ag 11.201135 8.219155 10.246628 8.019093 10.561632 11 12 13 14 15 11 H 0.000000 12 Ag 7.197303 0.000000 13 Ag 7.662648 2.686407 0.000000 14 Ag 8.329387 5.380369 2.768781 0.000000 15 Ag 9.970585 5.299441 2.939180 2.777195 0.000000 16 Ag 12.257560 7.015412 5.248199 5.404106 2.679813 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2485930 0.0870120 0.0708658 Leave Link 202 at Tue Jun 3 01:06:08 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2095021600 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 01:06:11 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1028 NPtTot= 182460 NUsed= 187119 NTot= 187135 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 01:06:20 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 01:06:21 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. Leave Link 401 at Tue Jun 3 01:06:22 2008, MaxMem= 62914560 cpu: 0.6 (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= 187119 LGW= 187118. 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= -977.305391246077 Grad=5.068D-04 QCNR: CnvC1=5.07D-09 CnvC2=5.07D-08 LinEq1: Iter= 0 NonCon= 1 RMS=5.65D-06 Max=1.04D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-06 Max=3.66D-05 LinEq1: Iter= 2 NonCon= 1 RMS=6.50D-07 Max=1.81D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.29D-07 Max=9.92D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.27D-07 Max=6.72D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-07 Max=3.34D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.10D-08 Max=1.64D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-08 Max=1.07D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.80D-08 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-08 Max=4.47D-07 LinEq1: Iter= 10 NonCon= 1 RMS=4.73D-09 Max=1.44D-07 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-09 Max=6.46D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-09 Max=6.32D-08 LinEq1: Iter= 13 NonCon= 0 RMS=5.29D-10 Max=1.68D-08 Linear equations converged to 5.068D-09 5.068D-08 after 13 iterations. Angle between quadratic step and gradient= 34.37 degrees. ILin= 1 X=0.000D+00 Y=-9.773053912461D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915636D+02 DE=-3.17D-07 ILin= 3 X=1.414D+00 Y=-9.773053915091D+02 DE=-2.63D-07 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -977.305391563573 Delta-E= -0.000000317496 Grad=7.460D-06 QCNR: CnvC1=7.46D-11 CnvC2=7.46D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.04D-08 Max=5.03D-08 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-09 Max=7.19D-08 LinEq1: Iter= 2 NonCon= 1 RMS=8.63D-10 Max=2.90D-08 LinEq1: Iter= 3 NonCon= 1 RMS=4.36D-10 Max=1.10D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.83D-10 Max=9.64D-09 LinEq1: Iter= 5 NonCon= 1 RMS=1.62D-10 Max=4.57D-09 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-11 Max=2.18D-09 LinEq1: Iter= 7 NonCon= 1 RMS=6.18D-11 Max=1.40D-09 LinEq1: Iter= 8 NonCon= 1 RMS=3.76D-11 Max=1.07D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-11 Max=4.54D-10 Linear equations converged to 7.460D-11 7.460D-10 after 9 iterations. Angle between quadratic step and gradient= 40.70 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915636D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915636D+02 DE=-6.59D-12 Iteration 3 EE= -977.305391563579 Delta-E= -0.000000000007 Grad=3.229D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391564 a.u. after 3 cycles Convg = 0.3229D-07 27 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 01:18:44 2008, MaxMem= 62914560 cpu: 738.9 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 01:19:00 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 01:19:01 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 Tue Jun 3 01:20:34 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34178335D+01 4.81339080D-01-6.95945470D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012261 0.000003013 0.000012164 2 6 0.000023374 -0.000003983 -0.000016178 3 6 0.000001540 -0.000003338 -0.000001850 4 6 -0.000000924 0.000001146 -0.000003386 5 6 0.000000222 0.000007629 0.000001091 6 7 -0.000016596 -0.000006998 -0.000006262 7 1 0.000003424 0.000003275 0.000006191 8 1 -0.000002561 -0.000000643 -0.000002726 9 1 -0.000021303 -0.000001588 0.000001284 10 1 -0.000000785 -0.000001451 0.000000572 11 1 -0.000002708 -0.000002971 -0.000003788 12 47 0.000004622 0.000001015 0.000005111 13 47 0.000006453 0.000003452 0.000007393 14 47 0.000000342 0.000004941 -0.000009969 15 47 -0.000012116 -0.000007334 0.000006865 16 47 0.000004753 0.000003835 0.000003488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023374 RMS 0.000007541 Leave Link 716 at Tue Jun 3 01:20:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021256 RMS 0.000004342 Search for a local minimum. Step number 95 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 Trust test= 1.12D+00 RLast= 1.79D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00057 0.00170 0.00266 0.00337 Eigenvalues --- 0.00349 0.00780 0.01269 0.01532 0.01581 Eigenvalues --- 0.01866 0.01993 0.02179 0.02228 0.02279 Eigenvalues --- 0.03001 0.03583 0.03665 0.04329 0.04590 Eigenvalues --- 0.05745 0.07240 0.08627 0.10281 0.15835 Eigenvalues --- 0.16030 0.16606 0.16980 0.22106 0.23508 Eigenvalues --- 0.25622 0.34951 0.35161 0.35225 0.35281 Eigenvalues --- 0.37564 0.39473 0.41859 0.43133 0.46387 Eigenvalues --- 0.53907 0.632501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80417448D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00181848 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 -0.00001 0.00000 -0.00001 -0.00001 2.66116 R2 2.56990 -0.00002 0.00000 0.00001 0.00001 2.56990 R3 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R4 2.66186 0.00001 0.00000 0.00000 0.00000 2.66186 R5 2.05356 0.00002 0.00000 0.00001 0.00001 2.05357 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.05642 0.00000 0.00000 0.00000 0.00000 2.05643 R8 2.66138 0.00000 0.00000 0.00001 0.00001 2.66138 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56833 0.00000 0.00000 -0.00001 -0.00001 2.56832 R11 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R12 9.85771 0.00000 0.00000 -0.00123 -0.00123 9.85649 R13 7.33519 0.00000 0.00000 -0.00250 -0.00250 7.33270 R14 5.07657 0.00000 0.00000 -0.00002 -0.00002 5.07655 R15 5.23224 0.00001 0.00000 0.00001 0.00001 5.23225 R16 5.55425 0.00001 0.00000 0.00023 0.00023 5.55448 R17 5.24814 0.00001 0.00000 -0.00001 -0.00001 5.24813 R18 5.06411 0.00000 0.00000 0.00007 0.00007 5.06418 A1 2.15165 0.00000 0.00000 0.00000 0.00000 2.15165 A2 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 A5 2.10584 0.00000 0.00000 -0.00001 -0.00001 2.10583 A6 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A7 2.06769 0.00000 0.00000 -0.00001 -0.00001 2.06768 A8 2.10311 0.00001 0.00000 -0.00001 -0.00001 2.10310 A9 2.11239 -0.00001 0.00000 0.00001 0.00001 2.11240 A10 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A11 2.10905 0.00000 0.00000 0.00001 0.00001 2.10906 A12 2.09987 0.00000 0.00000 -0.00001 -0.00001 2.09986 A13 2.15024 0.00000 0.00000 0.00001 0.00001 2.15025 A14 2.11036 0.00000 0.00000 -0.00001 -0.00001 2.11035 A15 2.02258 0.00000 0.00000 0.00001 0.00001 2.02259 A16 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04993 A17 2.06356 0.00001 0.00000 0.00055 0.00055 2.06411 A18 1.05839 0.00000 0.00000 0.00003 0.00003 1.05843 A19 1.86287 0.00000 0.00000 -0.00114 -0.00114 1.86173 A20 2.80993 0.00000 0.00000 -0.00008 -0.00008 2.80985 A21 2.45651 0.00000 0.00000 0.00010 0.00010 2.45661 A22 2.41014 0.00000 0.00000 -0.00027 -0.00027 2.40987 A23 2.86283 0.00000 0.00000 0.00027 0.00027 2.86311 A24 2.72205 0.00000 0.00000 0.00049 0.00049 2.72255 A25 6.25848 0.00000 0.00000 0.00045 0.00045 6.25893 D1 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D2 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D3 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D4 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D5 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D6 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14069 D7 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D8 3.13982 0.00000 0.00000 0.00001 0.00001 3.13983 D9 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D10 -0.00202 0.00000 0.00000 0.00002 0.00002 -0.00199 D11 -3.14076 0.00000 0.00000 0.00054 0.00054 -3.14022 D12 0.00108 0.00000 0.00000 0.00053 0.00053 0.00161 D13 0.00030 0.00000 0.00000 0.00001 0.00001 0.00030 D14 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D15 -3.13990 0.00000 0.00000 -0.00002 -0.00002 -3.13992 D16 0.00162 0.00000 0.00000 -0.00002 -0.00002 0.00160 D17 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D18 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D19 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D20 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D22 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D23 2.97970 0.00000 0.00000 -0.00248 -0.00248 2.97721 D24 -2.66268 0.00000 0.00000 -0.00097 -0.00097 -2.66365 D25 2.50076 0.00000 0.00000 -0.00111 -0.00111 2.49965 D26 0.06983 0.00000 0.00000 0.00059 0.00059 0.07042 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006064 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-9.018761D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 01:20:37 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 -2.265039 -0.337937 -0.090588 2 6 0 -3.120263 -0.116109 1.005991 3 6 0 -2.561877 -0.045321 2.297247 4 6 0 -1.168868 -0.200386 2.435762 5 6 0 -0.391463 -0.418993 1.281949 6 7 0 -0.918979 -0.488532 0.031333 7 1 0 -3.196176 0.126680 3.164593 8 1 0 -2.660147 -0.398922 -1.102214 9 1 0 -4.190952 -0.001838 0.859391 10 1 0 -0.697540 -0.152888 3.413844 11 1 0 0.687495 -0.543272 1.350056 12 47 0 -4.657508 0.716811 6.004364 13 47 0 -6.417765 0.608827 3.977898 14 47 0 -7.519978 0.867733 1.451187 15 47 0 -9.082548 -0.449737 3.331461 16 47 0 -11.074815 -1.734231 4.581479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408226 0.000000 3 C 2.423942 1.408598 0.000000 4 C 2.757347 2.420598 1.408441 0.000000 5 C 2.323945 2.759392 2.425110 1.408344 0.000000 6 N 1.359935 2.436043 2.833710 2.434492 1.359099 7 H 3.417468 2.173540 1.088214 2.179024 3.421772 8 H 1.087757 2.176285 3.419214 3.844556 3.291134 9 H 2.173606 1.086704 2.173295 3.414289 3.845608 10 H 3.843480 3.415947 2.175801 1.086761 2.170131 11 H 3.291668 3.847060 3.421044 2.177708 1.088225 12 Ag 6.632107 5.295339 4.326110 5.074128 6.464549 13 Ag 5.890168 4.497921 4.256803 5.530275 6.681383 14 Ag 5.607592 4.530302 5.111971 6.515126 7.245691 15 Ag 7.628980 6.408429 6.614552 7.968111 8.929524 16 Ag 10.069260 8.870024 8.974422 10.251077 11.258364 6 7 8 9 10 6 N 0.000000 7 H 3.921916 0.000000 8 H 2.079574 4.332346 0.000000 9 H 3.410038 2.513972 2.519709 0.000000 10 H 3.406328 2.526553 4.930227 4.330356 0.000000 11 H 2.079131 4.338696 4.152249 4.932865 2.515938 12 Ag 7.148884 3.247775 7.465772 5.215829 4.811291 13 Ag 6.856837 3.357465 6.398655 3.880296 5.798220 14 Ag 6.886844 4.709584 5.634023 3.491244 7.172123 15 Ag 8.805464 5.916881 7.804312 5.499041 8.390666 16 Ag 11.198062 8.218486 10.241779 8.015154 10.561812 11 12 13 14 15 11 H 0.000000 12 Ag 7.198573 0.000000 13 Ag 7.662742 2.686397 0.000000 14 Ag 8.328492 5.380328 2.768786 0.000000 15 Ag 9.969376 5.299643 2.939303 2.777190 0.000000 16 Ag 12.256118 7.015271 5.248080 5.404240 2.679850 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2484364 0.0870343 0.0708869 Leave Link 202 at Tue Jun 3 01:20:39 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2389497603 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 01:20:40 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 01:20:50 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 01:20:51 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 Tue Jun 3 01:20:52 2008, MaxMem= 62914560 cpu: 0.6 (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= 187115 LGW= 187114. 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= -977.305389424433 Grad=1.283D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.46D-05 Max=3.63D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-06 Max=7.71D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.54D-06 Max=4.40D-05 LinEq1: Iter= 3 NonCon= 1 RMS=9.66D-07 Max=2.37D-05 LinEq1: Iter= 4 NonCon= 1 RMS=5.00D-07 Max=1.53D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.92D-07 Max=8.64D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.65D-07 Max=4.09D-06 LinEq1: Iter= 7 NonCon= 1 RMS=8.94D-08 Max=2.46D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.02D-08 Max=2.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.46D-08 Max=1.14D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=3.55D-07 LinEq1: Iter= 11 NonCon= 1 RMS=6.68D-09 Max=1.49D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.48D-09 Max=1.38D-07 LinEq1: Iter= 13 NonCon= 0 RMS=1.21D-09 Max=3.20D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 31.95 degrees. ILin= 1 X=0.000D+00 Y=-9.773053894244D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915732D+02 DE=-2.15D-06 ILin= 3 X=1.414D+00 Y=-9.773053912045D+02 DE=-1.78D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053894244D+02 DE= 1.43D-11 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053843895D+02 DE= 5.03D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053722342D+02 DE= 1.72D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773053449743D+02 DE= 4.45D-05 An expanding polynomial of degree 7 produced 1.0000 Iteration 2 EE= -977.305391573198 Delta-E= -0.000002148765 Grad=1.818D-05 QCNR: CnvC1=1.82D-10 CnvC2=1.82D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-08 Max=1.21D-07 LinEq1: Iter= 1 NonCon= 1 RMS=5.62D-09 Max=2.29D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.53D-09 Max=7.93D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.56D-09 Max=4.03D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.12D-09 Max=3.61D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.51D-10 Max=1.61D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.71D-10 Max=5.37D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.83D-10 Max=3.84D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-10 Max=2.42D-09 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-11 Max=1.85D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-11 Max=1.16D-09 Linear equations converged to 1.818D-10 1.818D-09 after 10 iterations. Angle between quadratic step and gradient= 40.76 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915732D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915732D+02 DE=-4.07D-11 Iteration 3 EE= -977.305391573239 Delta-E= -0.000000000041 Grad=9.968D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391573 a.u. after 3 cycles Convg = 0.9968D-07 32 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 01:36:09 2008, MaxMem= 62914560 cpu: 913.2 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 01:36:24 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 01:36:27 2008, MaxMem= 62914560 cpu: 1.5 (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 Tue Jun 3 01:38:00 2008, MaxMem= 62914560 cpu: 92.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34173344D+01 4.81612710D-01-6.95787955D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014037 0.000001016 0.000009963 2 6 0.000015159 -0.000003225 -0.000016391 3 6 0.000001234 -0.000004632 -0.000000137 4 6 0.000000994 0.000001292 -0.000003682 5 6 0.000002553 0.000009125 0.000005426 6 7 -0.000018579 -0.000007012 -0.000006802 7 1 0.000003117 0.000003325 0.000003851 8 1 -0.000002834 0.000000044 -0.000002764 9 1 -0.000016263 -0.000000900 0.000002404 10 1 -0.000001077 -0.000001613 0.000000359 11 1 -0.000002663 -0.000003349 -0.000004691 12 47 0.000005348 0.000001088 0.000005519 13 47 0.000003702 0.000002065 0.000005168 14 47 -0.000000433 0.000004212 -0.000009818 15 47 -0.000011203 -0.000006779 0.000009732 16 47 0.000006908 0.000005344 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018579 RMS 0.000006978 Leave Link 716 at Tue Jun 3 01:38:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015205 RMS 0.000003723 Search for a local minimum. Step number 96 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 Trust test= 1.07D+00 RLast= 4.39D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00047 0.00164 0.00259 0.00340 Eigenvalues --- 0.00351 0.00743 0.01269 0.01412 0.01593 Eigenvalues --- 0.01867 0.01984 0.02178 0.02225 0.02276 Eigenvalues --- 0.03000 0.03516 0.03646 0.04312 0.04590 Eigenvalues --- 0.05608 0.07129 0.08936 0.10457 0.15947 Eigenvalues --- 0.16035 0.16158 0.16784 0.22095 0.23488 Eigenvalues --- 0.25678 0.34984 0.35171 0.35224 0.35281 Eigenvalues --- 0.37053 0.37781 0.41648 0.43126 0.45202 Eigenvalues --- 0.52829 0.600451000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71601129D-08. Quartic linear search produced a step of 1.20319. Iteration 1 RMS(Cart)= 0.00352044 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66116 -0.00001 -0.00001 0.00000 -0.00001 2.66115 R2 2.56990 -0.00001 0.00001 -0.00001 -0.00001 2.56990 R3 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.66186 0.00001 0.00000 0.00001 0.00001 2.66188 R5 2.05357 0.00002 0.00002 0.00001 0.00003 2.05361 R6 2.66157 0.00000 0.00000 0.00000 -0.00001 2.66156 R7 2.05643 0.00000 0.00001 0.00001 0.00001 2.05644 R8 2.66138 0.00000 0.00001 -0.00001 0.00000 2.66139 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05369 R10 2.56832 0.00000 -0.00001 0.00001 0.00000 2.56832 R11 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R12 9.85649 0.00000 -0.00147 -0.00520 -0.00667 9.84982 R13 7.33270 0.00000 -0.00301 -0.00401 -0.00702 7.32568 R14 5.07655 0.00000 -0.00002 0.00007 0.00005 5.07660 R15 5.23225 0.00001 0.00001 0.00002 0.00003 5.23228 R16 5.55448 0.00000 0.00028 -0.00015 0.00013 5.55461 R17 5.24813 0.00001 -0.00001 0.00010 0.00008 5.24821 R18 5.06418 -0.00001 0.00008 -0.00008 0.00000 5.06419 A1 2.15165 0.00000 0.00000 0.00000 0.00001 2.15166 A2 2.10881 0.00000 0.00000 -0.00001 -0.00001 2.10881 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07259 0.00000 0.00001 -0.00001 -0.00001 2.07258 A5 2.10583 0.00000 -0.00001 0.00005 0.00004 2.10588 A6 2.10476 0.00000 0.00000 -0.00004 -0.00004 2.10473 A7 2.06768 0.00000 -0.00001 0.00001 0.00000 2.06769 A8 2.10310 0.00000 -0.00001 -0.00003 -0.00004 2.10307 A9 2.11240 0.00000 0.00002 0.00002 0.00003 2.11243 A10 2.07427 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10906 0.00000 0.00001 0.00000 0.00001 2.10907 A12 2.09986 0.00000 -0.00002 0.00001 -0.00001 2.09985 A13 2.15025 0.00000 0.00001 -0.00001 0.00000 2.15025 A14 2.11035 0.00000 -0.00002 0.00002 0.00001 2.11035 A15 2.02259 0.00000 0.00001 -0.00001 0.00000 2.02258 A16 2.04993 0.00000 -0.00001 0.00001 0.00000 2.04993 A17 2.06411 0.00001 0.00066 0.00089 0.00155 2.06567 A18 1.05843 0.00000 0.00004 0.00065 0.00069 1.05911 A19 1.86173 0.00000 -0.00137 0.00041 -0.00096 1.86077 A20 2.80985 0.00000 -0.00009 0.00017 0.00007 2.80992 A21 2.45661 0.00000 0.00012 -0.00021 -0.00009 2.45652 A22 2.40987 0.00000 -0.00032 0.00007 -0.00026 2.40962 A23 2.86311 0.00000 0.00033 -0.00007 0.00025 2.86336 A24 2.72255 0.00000 0.00059 0.00042 0.00101 2.72356 A25 6.25893 0.00000 0.00054 0.00061 0.00115 6.26008 D1 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D2 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D3 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D4 -0.00016 0.00000 -0.00002 0.00001 -0.00001 -0.00017 D5 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D6 -3.14069 0.00000 0.00001 -0.00005 -0.00004 -3.14073 D7 -0.00040 0.00000 -0.00001 0.00002 0.00001 -0.00039 D8 3.13983 0.00000 0.00002 -0.00001 0.00001 3.13984 D9 3.14096 0.00000 0.00000 0.00003 0.00003 3.14099 D10 -0.00199 0.00000 0.00003 -0.00001 0.00002 -0.00197 D11 -3.14022 0.00000 0.00065 0.00062 0.00128 -3.13894 D12 0.00161 0.00000 0.00064 0.00062 0.00126 0.00287 D13 0.00030 0.00000 0.00001 -0.00002 -0.00001 0.00029 D14 -3.14136 0.00000 0.00001 0.00001 0.00001 -3.14135 D15 -3.13992 0.00000 -0.00002 0.00002 -0.00001 -3.13993 D16 0.00160 0.00000 -0.00002 0.00004 0.00002 0.00162 D17 0.00024 0.00000 0.00000 -0.00002 -0.00001 0.00022 D18 3.14156 0.00000 -0.00001 0.00004 0.00003 3.14159 D19 -3.14128 0.00000 0.00000 -0.00004 -0.00004 -3.14132 D20 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 D21 -0.00066 0.00000 -0.00001 0.00004 0.00004 -0.00062 D22 3.14119 0.00000 0.00001 -0.00001 0.00000 3.14119 D23 2.97721 0.00000 -0.00299 -0.00220 -0.00519 2.97203 D24 -2.66365 0.00000 -0.00117 -0.00188 -0.00304 -2.66669 D25 2.49965 0.00000 -0.00133 -0.00076 -0.00210 2.49755 D26 0.07042 0.00000 0.00071 -0.00008 0.00063 0.07105 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008976 0.001800 NO RMS Displacement 0.003521 0.001200 NO Predicted change in Energy=-4.084620D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 01:38:03 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 -2.267292 -0.340296 -0.089217 2 6 0 -3.121142 -0.118491 1.008428 3 6 0 -2.560863 -0.045503 2.298748 4 6 0 -1.167424 -0.198421 2.435282 5 6 0 -0.391488 -0.417180 1.280508 6 7 0 -0.920839 -0.488860 0.030790 7 1 0 -3.194104 0.126535 3.166869 8 1 0 -2.663872 -0.402932 -1.100166 9 1 0 -4.192238 -0.005880 0.863393 10 1 0 -0.694648 -0.149201 3.412582 11 1 0 0.687747 -0.539864 1.347080 12 47 0 -4.657466 0.712661 6.004922 13 47 0 -6.417225 0.608920 3.977770 14 47 0 -7.518773 0.872483 1.451233 15 47 0 -9.082045 -0.448161 3.328761 16 47 0 -11.074754 -1.733926 4.576770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408219 0.000000 3 C 2.423935 1.408604 0.000000 4 C 2.757342 2.420602 1.408438 0.000000 5 C 2.323940 2.759393 2.425106 1.408345 0.000000 6 N 1.359930 2.436038 2.833704 2.434490 1.359097 7 H 3.417456 2.173529 1.088221 2.179048 3.421789 8 H 1.087758 2.176275 3.419208 3.844552 3.291131 9 H 2.173641 1.086721 2.173292 3.414295 3.845627 10 H 3.843478 3.415959 2.175807 1.086763 2.170129 11 H 3.291661 3.847061 3.421042 2.177711 1.088224 12 Ag 6.630247 5.293020 4.325076 5.074721 6.464920 13 Ag 5.887557 4.495585 4.256631 5.530956 6.681137 14 Ag 5.605521 4.529599 5.112910 6.515736 7.245037 15 Ag 7.624636 6.405076 6.614294 7.968809 8.928722 16 Ag 10.064046 8.865813 8.973656 10.251777 11.257501 6 7 8 9 10 6 N 0.000000 7 H 3.921917 0.000000 8 H 2.079570 4.332328 0.000000 9 H 3.410066 2.513923 2.519745 0.000000 10 H 3.406325 2.526596 4.930225 4.330363 0.000000 11 H 2.079127 4.338720 4.152242 4.932884 2.515936 12 Ag 7.148167 3.246462 7.463327 5.212299 4.813207 13 Ag 6.855219 3.358387 6.395071 3.876582 5.800178 14 Ag 6.885031 4.711964 5.630842 3.490403 7.173521 15 Ag 8.802475 5.918136 7.798102 5.493985 8.393142 16 Ag 11.194557 8.219110 10.234358 8.009016 10.564719 11 12 13 14 15 11 H 0.000000 12 Ag 7.199696 0.000000 13 Ag 7.662954 2.686421 0.000000 14 Ag 8.327817 5.380400 2.768801 0.000000 15 Ag 9.969168 5.299646 2.939371 2.777235 0.000000 16 Ag 12.256146 7.014769 5.247886 5.404382 2.679851 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2483663 0.0870566 0.0709085 Leave Link 202 at Tue Jun 3 01:38:05 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2960901222 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 01:38:06 2008, MaxMem= 62914560 cpu: 0.0 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 01:38:16 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 01:38:16 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 Tue Jun 3 01:38:18 2008, MaxMem= 62914560 cpu: 0.6 (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= 187115 LGW= 187114. 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= -977.305380773324 Grad=2.877D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=3.18D-05 Max=9.04D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.70D-06 Max=1.65D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-06 Max=8.51D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-06 Max=4.35D-05 LinEq1: Iter= 4 NonCon= 1 RMS=9.51D-07 Max=2.83D-05 LinEq1: Iter= 5 NonCon= 1 RMS=5.58D-07 Max=1.61D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.10D-07 Max=8.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-07 Max=4.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-07 Max=4.15D-06 LinEq1: Iter= 9 NonCon= 1 RMS=6.92D-08 Max=2.08D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.08D-08 Max=5.85D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.22D-08 Max=3.12D-07 LinEq1: Iter= 12 NonCon= 1 RMS=5.73D-09 Max=2.05D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.08D-09 Max=5.65D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 29.32 degrees. ILin= 1 X=0.000D+00 Y=-9.773053807733D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915697D+02 DE=-1.08D-05 ILin= 3 X=1.414D+00 Y=-9.773053897173D+02 DE=-8.94D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053807732D+02 DE= 1.08D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053554756D+02 DE= 2.53D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773052944019D+02 DE= 8.64D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773051574364D+02 DE= 2.23D-04 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773048625524D+02 DE= 5.18D-04 An expanding polynomial of degree 8 produced 1.0000 Iteration 2 EE= -977.305391569694 Delta-E= -0.000010796370 Grad=1.465D-05 QCNR: CnvC1=1.47D-10 CnvC2=1.47D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-08 Max=2.25D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-08 Max=4.23D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.28D-09 Max=1.99D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-09 Max=8.11D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.67D-09 Max=4.89D-08 LinEq1: Iter= 5 NonCon= 1 RMS=7.63D-10 Max=2.02D-08 LinEq1: Iter= 6 NonCon= 1 RMS=4.08D-10 Max=6.28D-09 LinEq1: Iter= 7 NonCon= 1 RMS=3.17D-10 Max=7.14D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.39D-10 Max=2.63D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.95D-11 Max=2.09D-09 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-11 Max=1.51D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-11 Max=4.87D-10 Linear equations converged to 1.465D-10 1.465D-09 after 11 iterations. Angle between quadratic step and gradient= 42.37 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915697D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915697D+02 DE=-2.71D-11 Iteration 3 EE= -977.305391569721 Delta-E= -0.000000000027 Grad=1.184D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391570 a.u. after 3 cycles Convg = 0.1184D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 01:54:36 2008, MaxMem= 62914560 cpu: 974.2 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 01:54:51 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 01:54:52 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 Tue Jun 3 01:56:25 2008, MaxMem= 62914560 cpu: 92.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34176409D+01 4.82251530D-01-6.95437597D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007667 -0.000001944 0.000002393 2 6 0.000002776 -0.000002363 -0.000004647 3 6 -0.000001119 -0.000002222 -0.000001023 4 6 0.000002240 0.000000677 -0.000002960 5 6 0.000002360 0.000004889 0.000004991 6 7 -0.000011701 -0.000003601 -0.000005361 7 1 0.000002600 0.000001355 0.000000322 8 1 -0.000002503 -0.000000017 -0.000001761 9 1 -0.000004040 0.000000437 -0.000001037 10 1 -0.000000411 -0.000000858 -0.000000846 11 1 -0.000001663 -0.000002348 -0.000004206 12 47 0.000004692 0.000001835 0.000005534 13 47 0.000001144 0.000000638 0.000003933 14 47 -0.000001436 0.000002335 -0.000006028 15 47 -0.000007596 -0.000004115 0.000008697 16 47 0.000006990 0.000005300 0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011701 RMS 0.000004003 Leave Link 716 at Tue Jun 3 01:56:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007847 RMS 0.000002105 Search for a local minimum. Step number 97 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 96 Trust test=-8.61D-01 RLast= 1.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00016 0.00043 0.00161 0.00264 0.00341 Eigenvalues --- 0.00349 0.00694 0.01276 0.01385 0.01609 Eigenvalues --- 0.01868 0.01983 0.02178 0.02232 0.02275 Eigenvalues --- 0.03004 0.03361 0.03627 0.04307 0.04579 Eigenvalues --- 0.05066 0.06760 0.08620 0.10548 0.15455 Eigenvalues --- 0.16011 0.16121 0.16742 0.22053 0.23475 Eigenvalues --- 0.25748 0.34973 0.35103 0.35223 0.35281 Eigenvalues --- 0.36222 0.38019 0.41538 0.43106 0.44663 Eigenvalues --- 0.51967 0.594131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.60298. Iteration 1 RMS(Cart)= 0.00222958 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66115 0.00000 0.00001 -0.00001 0.00000 2.66115 R2 2.56990 -0.00001 0.00000 -0.00002 -0.00002 2.56988 R3 2.05557 0.00000 0.00000 0.00001 0.00000 2.05557 R4 2.66188 0.00000 -0.00001 0.00001 0.00000 2.66188 R5 2.05361 0.00000 -0.00002 0.00003 0.00001 2.05362 R6 2.66156 0.00000 0.00000 0.00000 0.00000 2.66156 R7 2.05644 0.00000 -0.00001 0.00000 -0.00001 2.05643 R8 2.66139 0.00000 0.00000 0.00000 0.00000 2.66138 R9 2.05369 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56832 0.00000 0.00000 0.00000 0.00001 2.56833 R11 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R12 9.84982 0.00000 0.00402 0.00345 0.00747 9.85729 R13 7.32568 0.00000 0.00423 0.00175 0.00598 7.33166 R14 5.07660 0.00000 -0.00003 0.00007 0.00004 5.07664 R15 5.23228 0.00001 -0.00002 0.00015 0.00013 5.23241 R16 5.55461 0.00000 -0.00008 0.00021 0.00013 5.55474 R17 5.24821 0.00000 -0.00005 0.00016 0.00011 5.24833 R18 5.06419 -0.00001 0.00000 -0.00008 -0.00008 5.06410 A1 2.15166 0.00000 0.00000 0.00001 0.00000 2.15167 A2 2.10881 0.00000 0.00000 0.00000 0.00000 2.10880 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07258 0.00000 0.00000 0.00000 0.00000 2.07259 A5 2.10588 0.00000 -0.00003 0.00000 -0.00002 2.10585 A6 2.10473 0.00000 0.00002 0.00000 0.00002 2.10474 A7 2.06769 0.00000 0.00000 0.00000 -0.00001 2.06768 A8 2.10307 0.00000 0.00002 0.00005 0.00007 2.10314 A9 2.11243 0.00000 -0.00002 -0.00004 -0.00006 2.11237 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10907 0.00000 -0.00001 -0.00001 -0.00002 2.10905 A12 2.09985 0.00000 0.00001 0.00002 0.00002 2.09987 A13 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A14 2.11035 0.00000 0.00000 0.00001 0.00001 2.11036 A15 2.02258 0.00000 0.00000 -0.00001 -0.00001 2.02258 A16 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 A17 2.06567 0.00000 -0.00094 -0.00048 -0.00141 2.06426 A18 1.05911 0.00000 -0.00041 -0.00023 -0.00064 1.05847 A19 1.86077 0.00000 0.00058 -0.00043 0.00015 1.86092 A20 2.80992 0.00000 -0.00004 0.00027 0.00023 2.81015 A21 2.45652 0.00000 0.00005 -0.00027 -0.00022 2.45630 A22 2.40962 0.00000 0.00016 -0.00002 0.00014 2.40975 A23 2.86336 0.00000 -0.00015 0.00002 -0.00013 2.86323 A24 2.72356 0.00000 -0.00061 -0.00023 -0.00084 2.72272 A25 6.26008 0.00000 -0.00070 0.00012 -0.00058 6.25950 D1 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D2 -3.14140 0.00000 0.00000 0.00004 0.00004 -3.14136 D3 3.14121 0.00000 -0.00001 0.00003 0.00002 3.14123 D4 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00013 D5 0.00052 0.00000 0.00002 -0.00004 -0.00002 0.00050 D6 -3.14073 0.00000 0.00002 -0.00004 -0.00001 -3.14074 D7 -0.00039 0.00000 -0.00001 -0.00001 -0.00002 -0.00040 D8 3.13984 0.00000 0.00000 -0.00002 -0.00003 3.13981 D9 3.14099 0.00000 -0.00002 -0.00001 -0.00003 3.14096 D10 -0.00197 0.00000 -0.00001 -0.00003 -0.00004 -0.00201 D11 -3.13894 0.00000 -0.00077 0.00014 -0.00063 -3.13957 D12 0.00287 0.00000 -0.00076 0.00015 -0.00061 0.00226 D13 0.00029 0.00000 0.00001 0.00000 0.00000 0.00029 D14 -3.14135 0.00000 -0.00001 0.00003 0.00002 -3.14133 D15 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13991 D16 0.00162 0.00000 -0.00001 0.00004 0.00003 0.00165 D17 0.00022 0.00000 0.00001 0.00000 0.00000 0.00023 D18 3.14159 0.00000 -0.00002 0.00005 0.00003 -3.14157 D19 -3.14132 0.00000 0.00002 -0.00003 -0.00001 -3.14133 D20 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D21 -0.00062 0.00000 -0.00002 0.00003 0.00000 -0.00062 D22 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D23 2.97203 0.00000 0.00313 -0.00042 0.00271 2.97473 D24 -2.66669 0.00000 0.00184 -0.00014 0.00170 -2.66499 D25 2.49755 0.00000 0.00126 -0.00013 0.00113 2.49869 D26 0.07105 0.00000 -0.00038 0.00007 -0.00031 0.07074 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005904 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-1.124967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 01:56:28 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 -2.265716 -0.339106 -0.090305 2 6 0 -3.120649 -0.117261 1.006486 3 6 0 -2.561792 -0.045407 2.297487 4 6 0 -1.168627 -0.199475 2.435525 5 6 0 -0.391546 -0.418200 1.281517 6 7 0 -0.919526 -0.488782 0.031153 7 1 0 -3.195829 0.126654 3.165018 8 1 0 -2.661189 -0.400866 -1.101745 9 1 0 -4.191498 -0.003774 0.860268 10 1 0 -0.696950 -0.151165 3.413400 11 1 0 0.687513 -0.541781 1.349246 12 47 0 -4.657794 0.714965 6.005683 13 47 0 -6.417285 0.609200 3.978375 14 47 0 -7.519156 0.870284 1.451644 15 47 0 -9.082015 -0.449028 3.330541 16 47 0 -11.074367 -1.734373 4.579459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408217 0.000000 3 C 2.423937 1.408605 0.000000 4 C 2.757339 2.420599 1.408439 0.000000 5 C 2.323934 2.759386 2.425106 1.408343 0.000000 6 N 1.359920 2.436030 2.833705 2.434492 1.359100 7 H 3.417480 2.173570 1.088218 2.179007 3.421761 8 H 1.087760 2.176275 3.419212 3.844551 3.291127 9 H 2.173632 1.086728 2.173309 3.414306 3.845626 10 H 3.843475 3.415948 2.175794 1.086762 2.170140 11 H 3.291649 3.847051 3.421042 2.177712 1.088222 12 Ag 6.632811 5.295978 4.326905 5.075088 6.465500 13 Ag 5.889734 4.497519 4.256609 5.530167 6.681177 14 Ag 5.607036 4.529931 5.111692 6.514723 7.245133 15 Ag 7.627332 6.406964 6.613880 7.967750 8.928813 16 Ag 10.067064 8.868078 8.973513 10.250661 11.257504 6 7 8 9 10 6 N 0.000000 7 H 3.921916 0.000000 8 H 2.079561 4.332364 0.000000 9 H 3.410054 2.514009 2.519727 0.000000 10 H 3.406335 2.526514 4.930225 4.330366 0.000000 11 H 2.079123 4.338684 4.152231 4.932880 2.515959 12 Ag 7.149732 3.248512 7.466394 5.216255 4.812317 13 Ag 6.856491 3.357406 6.398133 3.879749 5.798239 14 Ag 6.886215 4.709542 5.633423 3.490989 7.171773 15 Ag 8.804190 5.916586 7.802210 5.497058 8.390762 16 Ag 11.196399 8.217993 10.238939 8.012567 10.562055 11 12 13 14 15 11 H 0.000000 12 Ag 7.199592 0.000000 13 Ag 7.662586 2.686443 0.000000 14 Ag 8.327894 5.380594 2.768873 0.000000 15 Ag 9.968842 5.299528 2.939442 2.777295 0.000000 16 Ag 12.255544 7.014683 5.248052 5.404349 2.679809 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2483238 0.0870508 0.0708980 Leave Link 202 at Tue Jun 3 01:56:31 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 01:56:31 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 01:56:41 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 01:56:42 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. Leave Link 401 at Tue Jun 3 01:56:43 2008, MaxMem= 62914560 cpu: 0.6 (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= 187115 LGW= 187114. 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= -977.305387374345 Grad=1.866D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-05 Max=5.01D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.65D-06 Max=1.33D-04 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-06 Max=4.60D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-06 Max=3.35D-05 LinEq1: Iter= 4 NonCon= 1 RMS=5.93D-07 Max=1.81D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-07 Max=8.45D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-07 Max=5.94D-06 LinEq1: Iter= 7 NonCon= 1 RMS=9.95D-08 Max=3.05D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.60D-08 Max=2.39D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.43D-08 Max=1.03D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-08 Max=2.76D-07 LinEq1: Iter= 11 NonCon= 1 RMS=7.59D-09 Max=2.05D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.26D-09 Max=1.21D-07 LinEq1: Iter= 13 NonCon= 0 RMS=1.26D-09 Max=3.82D-08 Linear equations converged to 1.204D-08 1.204D-07 after 13 iterations. Angle between quadratic step and gradient= 28.48 degrees. ILin= 1 X=0.000D+00 Y=-9.773053873743D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915806D+02 DE=-4.21D-06 ILin= 3 X=1.414D+00 Y=-9.773053908590D+02 DE=-3.48D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-9.773053873743D+02 DE= 4.55D-13 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-9.773053775184D+02 DE= 9.86D-06 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-9.773053537240D+02 DE= 3.37D-05 Reject polynomial minimum 1.000D+00. ILin= 7 X=5.657D+00 Y=-9.773053003620D+02 DE= 8.70D-05 Reject polynomial minimum 1.000D+00. ILin= 8 X=8.000D+00 Y=-9.773051854739D+02 DE= 2.02D-04 An expanding polynomial of degree 8 produced 1.0000 Iteration 2 EE= -977.305391580642 Delta-E= -0.000004206296 Grad=1.620D-05 QCNR: CnvC1=1.62D-10 CnvC2=1.62D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.40D-08 Max=1.27D-07 LinEq1: Iter= 1 NonCon= 1 RMS=5.04D-09 Max=1.52D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-09 Max=8.98D-08 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-09 Max=5.21D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-09 Max=3.31D-08 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-10 Max=1.19D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.22D-10 Max=5.37D-09 LinEq1: Iter= 7 NonCon= 1 RMS=1.70D-10 Max=5.94D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-10 Max=3.05D-09 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-11 Max=1.18D-09 Linear equations converged to 1.620D-10 1.620D-09 after 9 iterations. Angle between quadratic step and gradient= 40.64 degrees. ILin= 1 X=0.000D+00 Y=-9.773053915806D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773053915807D+02 DE=-3.62D-11 Iteration 3 EE= -977.305391580678 Delta-E= -0.000000000036 Grad=8.940D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391581 a.u. after 3 cycles Convg = 0.8940D-07 32 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 02:12:09 2008, MaxMem= 62914560 cpu: 922.1 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 02:12:24 2008, MaxMem= 62914560 cpu: 14.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 02:12:25 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 Tue Jun 3 02:13:58 2008, MaxMem= 62914560 cpu: 92.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34170279D+01 4.81767836D-01-6.95720266D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002986 -0.000001892 -0.000001136 2 6 -0.000004944 0.000000621 -0.000003559 3 6 -0.000000244 -0.000002244 -0.000000083 4 6 0.000002567 -0.000000043 -0.000002960 5 6 0.000002162 0.000002196 0.000003901 6 7 -0.000005660 -0.000002212 -0.000002759 7 1 0.000000485 0.000000849 -0.000001491 8 1 -0.000002769 -0.000000870 -0.000000662 9 1 0.000000294 -0.000000312 0.000002436 10 1 0.000000261 -0.000000167 -0.000001583 11 1 -0.000000674 -0.000001562 -0.000003407 12 47 0.000003591 0.000001483 0.000000987 13 47 0.000000211 0.000000380 0.000002521 14 47 -0.000001006 0.000000509 -0.000000539 15 47 -0.000001620 -0.000000600 0.000004983 16 47 0.000004358 0.000003864 0.000003353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000002387 Leave Link 716 at Tue Jun 3 02:13:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004020 RMS 0.000001161 Search for a local minimum. Step number 98 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 96 98 Trust test= 6.61D-01 RLast= 3.60D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00015 0.00042 0.00174 0.00264 0.00343 Eigenvalues --- 0.00346 0.00754 0.01382 0.01453 0.01672 Eigenvalues --- 0.01866 0.01991 0.02181 0.02243 0.02279 Eigenvalues --- 0.03005 0.03256 0.03611 0.04299 0.04452 Eigenvalues --- 0.04711 0.06676 0.08444 0.10743 0.15115 Eigenvalues --- 0.16025 0.16274 0.16728 0.22021 0.23468 Eigenvalues --- 0.25703 0.34838 0.35127 0.35224 0.35281 Eigenvalues --- 0.36400 0.38651 0.41469 0.43067 0.44465 Eigenvalues --- 0.51405 0.597411000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.00861. Iteration 1 RMS(Cart)= 0.00037495 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66115 0.00000 0.00000 0.00000 0.00000 2.66115 R2 2.56988 0.00000 0.00000 -0.00001 -0.00001 2.56987 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.66188 0.00000 0.00000 0.00000 0.00000 2.66188 R5 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R6 2.66156 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R8 2.66138 0.00000 0.00000 0.00000 0.00000 2.66138 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56833 0.00000 0.00000 0.00001 0.00001 2.56833 R11 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R12 9.85729 0.00000 0.00001 0.00038 0.00039 9.85768 R13 7.33166 0.00000 -0.00001 0.00050 0.00049 7.33215 R14 5.07664 0.00000 0.00000 0.00002 0.00002 5.07667 R15 5.23241 0.00000 0.00000 0.00004 0.00004 5.23245 R16 5.55474 0.00000 0.00000 -0.00006 -0.00006 5.55468 R17 5.24833 0.00000 0.00000 0.00001 0.00001 5.24834 R18 5.06410 0.00000 0.00000 -0.00006 -0.00006 5.06405 A1 2.15167 0.00000 0.00000 0.00000 0.00000 2.15166 A2 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A3 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A4 2.07259 0.00000 0.00000 -0.00001 -0.00001 2.07258 A5 2.10585 0.00000 0.00000 0.00002 0.00002 2.10587 A6 2.10474 0.00000 0.00000 -0.00001 -0.00001 2.10473 A7 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 A8 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A9 2.11237 0.00000 0.00000 -0.00001 -0.00001 2.11236 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10905 0.00000 0.00000 -0.00001 -0.00001 2.10904 A12 2.09987 0.00000 0.00000 0.00001 0.00001 2.09988 A13 2.15025 0.00000 0.00000 -0.00001 -0.00001 2.15024 A14 2.11036 0.00000 0.00000 0.00001 0.00001 2.11037 A15 2.02258 0.00000 0.00000 -0.00001 -0.00001 2.02257 A16 2.04993 0.00000 0.00000 0.00001 0.00001 2.04993 A17 2.06426 0.00000 0.00000 -0.00018 -0.00018 2.06407 A18 1.05847 0.00000 0.00000 -0.00008 -0.00008 1.05839 A19 1.86092 0.00000 -0.00001 0.00007 0.00006 1.86098 A20 2.81015 0.00000 0.00000 -0.00003 -0.00002 2.81013 A21 2.45630 0.00000 0.00000 0.00001 0.00001 2.45631 A22 2.40975 0.00000 0.00000 -0.00006 -0.00006 2.40969 A23 2.86323 0.00000 0.00000 0.00005 0.00005 2.86328 A24 2.72272 0.00000 0.00000 -0.00019 -0.00019 2.72253 A25 6.25950 0.00000 0.00000 0.00013 0.00014 6.25964 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14122 D4 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D5 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D6 -3.14074 0.00000 0.00000 -0.00001 -0.00001 -3.14075 D7 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D8 3.13981 0.00000 0.00000 0.00000 0.00000 3.13982 D9 3.14096 0.00000 0.00000 0.00001 0.00001 3.14097 D10 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00202 D11 -3.13957 0.00000 0.00001 0.00000 0.00001 -3.13956 D12 0.00226 0.00000 0.00001 0.00002 0.00002 0.00228 D13 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D14 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D15 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D16 0.00165 0.00000 0.00000 0.00001 0.00001 0.00166 D17 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D18 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D19 -3.14133 0.00000 0.00000 -0.00001 -0.00001 -3.14135 D20 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D21 -0.00062 0.00000 0.00000 0.00002 0.00002 -0.00060 D22 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D23 2.97473 0.00000 -0.00002 -0.00013 -0.00015 2.97459 D24 -2.66499 0.00000 -0.00001 -0.00031 -0.00032 -2.66531 D25 2.49869 0.00000 -0.00001 0.00021 0.00020 2.49889 D26 0.07074 0.00000 0.00000 0.00008 0.00008 0.07082 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-7.356025D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3599 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0882 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3591 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0882 -DE/DX = 0.0 ! ! R12 R(9,12) 5.2163 -DE/DX = 0.0 ! ! R13 R(9,13) 3.8797 -DE/DX = 0.0 ! ! R14 R(12,13) 2.6864 -DE/DX = 0.0 ! ! R15 R(13,14) 2.7689 -DE/DX = 0.0 ! ! R16 R(13,15) 2.9394 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7773 -DE/DX = 0.0 ! ! R18 R(15,16) 2.6798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2813 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8256 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.8931 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.7505 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6565 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4693 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5009 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.0298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.8466 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8397 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3136 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.2001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9147 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.8851 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4521 -DE/DX = 0.0 ! ! A17 A(2,9,13) 118.2731 -DE/DX = 0.0 ! ! A18 A(9,13,14) 60.6459 -DE/DX = 0.0 ! ! A19 A(9,13,15) 106.6229 -DE/DX = 0.0 ! ! A20 A(12,13,14) 161.0099 -DE/DX = 0.0 ! ! A21 A(12,13,15) 140.7357 -DE/DX = 0.0 ! ! A22 A(13,15,16) 138.0687 -DE/DX = 0.0 ! ! A23 A(14,15,16) 164.0509 -DE/DX = 0.0 ! ! A24 L(2,9,12,1,-1) 156.0003 -DE/DX = 0.0 ! ! A25 L(2,9,12,1,-2) 358.6431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9868 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9793 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0077 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0288 -DE/DX = 0.0 ! ! D6 D(8,1,6,5) -179.9513 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.023 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.8981 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 179.9639 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -0.115 -DE/DX = 0.0 ! ! D11 D(1,2,9,13) -179.8841 -DE/DX = 0.0 ! ! D12 D(3,2,9,13) 0.1292 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0169 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9849 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.9038 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0944 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9986 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9851 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0031 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0355 -DE/DX = 0.0 ! ! D22 D(11,5,6,1) 179.9756 -DE/DX = 0.0 ! ! D23 D(2,9,13,14) 170.4396 -DE/DX = 0.0 ! ! D24 D(2,9,13,15) -152.6928 -DE/DX = 0.0 ! ! D25 D(9,13,15,16) 143.1641 -DE/DX = 0.0 ! ! D26 D(12,13,15,16) 4.0531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 16 7.361 Angstoms. Leave Link 103 at Tue Jun 3 02:14:04 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 -2.265716 -0.339106 -0.090305 2 6 0 -3.120649 -0.117261 1.006486 3 6 0 -2.561792 -0.045407 2.297487 4 6 0 -1.168627 -0.199475 2.435525 5 6 0 -0.391546 -0.418200 1.281517 6 7 0 -0.919526 -0.488782 0.031153 7 1 0 -3.195829 0.126654 3.165018 8 1 0 -2.661189 -0.400866 -1.101745 9 1 0 -4.191498 -0.003774 0.860268 10 1 0 -0.696950 -0.151165 3.413400 11 1 0 0.687513 -0.541781 1.349246 12 47 0 -4.657794 0.714965 6.005683 13 47 0 -6.417285 0.609200 3.978375 14 47 0 -7.519156 0.870284 1.451644 15 47 0 -9.082015 -0.449028 3.330541 16 47 0 -11.074367 -1.734373 4.579459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408217 0.000000 3 C 2.423937 1.408605 0.000000 4 C 2.757339 2.420599 1.408439 0.000000 5 C 2.323934 2.759386 2.425106 1.408343 0.000000 6 N 1.359920 2.436030 2.833705 2.434492 1.359100 7 H 3.417480 2.173570 1.088218 2.179007 3.421761 8 H 1.087760 2.176275 3.419212 3.844551 3.291127 9 H 2.173632 1.086728 2.173309 3.414306 3.845626 10 H 3.843475 3.415948 2.175794 1.086762 2.170140 11 H 3.291649 3.847051 3.421042 2.177712 1.088222 12 Ag 6.632811 5.295978 4.326905 5.075088 6.465500 13 Ag 5.889734 4.497519 4.256609 5.530167 6.681177 14 Ag 5.607036 4.529931 5.111692 6.514723 7.245133 15 Ag 7.627332 6.406964 6.613880 7.967750 8.928813 16 Ag 10.067064 8.868078 8.973513 10.250661 11.257504 6 7 8 9 10 6 N 0.000000 7 H 3.921916 0.000000 8 H 2.079561 4.332364 0.000000 9 H 3.410054 2.514009 2.519727 0.000000 10 H 3.406335 2.526514 4.930225 4.330366 0.000000 11 H 2.079123 4.338684 4.152231 4.932880 2.515959 12 Ag 7.149732 3.248512 7.466394 5.216255 4.812317 13 Ag 6.856491 3.357406 6.398133 3.879749 5.798239 14 Ag 6.886215 4.709542 5.633423 3.490989 7.171773 15 Ag 8.804190 5.916586 7.802210 5.497058 8.390762 16 Ag 11.196399 8.217993 10.238939 8.012567 10.562055 11 12 13 14 15 11 H 0.000000 12 Ag 7.199592 0.000000 13 Ag 7.662586 2.686443 0.000000 14 Ag 8.327894 5.380594 2.768873 0.000000 15 Ag 9.968842 5.299528 2.939442 2.777295 0.000000 16 Ag 12.255544 7.014683 5.248052 5.404349 2.679809 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2483238 0.0870508 0.0708980 Leave Link 202 at Tue Jun 3 02:14:06 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 -- -14.25950 -10.15694 -10.15481 -10.13288 -10.13216 Alpha occ. eigenvalues -- -10.12770 -3.48122 -3.47921 -3.47654 -3.45872 Alpha occ. eigenvalues -- -3.45530 -2.12240 -2.11988 -2.11869 -2.11745 Alpha occ. eigenvalues -- -2.11718 -2.11636 -2.11612 -2.11446 -2.11337 Alpha occ. eigenvalues -- -2.09932 -2.09610 -2.09573 -2.09532 -2.09211 Alpha occ. eigenvalues -- -2.09210 -0.87125 -0.72696 -0.68924 -0.55491 Alpha occ. eigenvalues -- -0.55106 -0.45061 -0.40344 -0.39670 -0.35892 Alpha occ. eigenvalues -- -0.32290 -0.31977 -0.29015 -0.24950 -0.23713 Alpha occ. eigenvalues -- -0.22836 -0.22694 -0.21554 -0.21337 -0.21297 Alpha occ. eigenvalues -- -0.20937 -0.20879 -0.20338 -0.20197 -0.19886 Alpha occ. eigenvalues -- -0.19865 -0.19694 -0.19585 -0.19515 -0.19172 Alpha occ. eigenvalues -- -0.18272 -0.18260 -0.18019 -0.17926 -0.17911 Alpha occ. eigenvalues -- -0.17793 -0.17432 -0.17410 -0.17376 -0.17122 Alpha occ. eigenvalues -- -0.16663 -0.12107 -0.07065 -0.05653 Alpha virt. eigenvalues -- 0.02423 0.03907 0.04587 0.05575 0.06488 Alpha virt. eigenvalues -- 0.08154 0.08215 0.08572 0.09053 0.09853 Alpha virt. eigenvalues -- 0.10605 0.11720 0.12669 0.12981 0.13891 Alpha virt. eigenvalues -- 0.14308 0.14430 0.14794 0.16153 0.18303 Alpha virt. eigenvalues -- 0.18595 0.19423 0.20183 0.20626 0.20902 Alpha virt. eigenvalues -- 0.21192 0.22351 0.22735 0.23416 0.24571 Alpha virt. eigenvalues -- 0.25158 0.25415 0.26046 0.27251 0.28129 Alpha virt. eigenvalues -- 0.28940 0.30239 0.31368 0.32518 0.32935 Alpha virt. eigenvalues -- 0.36948 0.37363 0.37876 0.39915 0.40548 Alpha virt. eigenvalues -- 0.42983 0.43502 0.45041 0.45366 0.47472 Alpha virt. eigenvalues -- 0.49654 0.50108 0.52087 0.52942 0.53591 Alpha virt. eigenvalues -- 0.55754 0.57000 0.61379 0.63015 0.64261 Alpha virt. eigenvalues -- 0.64419 0.64981 0.67594 0.68791 0.69242 Alpha virt. eigenvalues -- 0.71238 0.71929 0.72344 0.73070 0.73309 Alpha virt. eigenvalues -- 0.73602 0.74016 0.75877 0.76072 0.77920 Alpha virt. eigenvalues -- 0.78649 0.79209 0.79689 0.80882 0.83596 Alpha virt. eigenvalues -- 0.84834 0.86444 0.91006 0.91857 0.94974 Alpha virt. eigenvalues -- 0.95613 0.97494 0.97819 0.99366 1.04127 Alpha virt. eigenvalues -- 1.15125 1.16239 1.16896 1.19874 1.23193 Alpha virt. eigenvalues -- 1.27197 1.30031 1.35772 1.47847 1.54598 Alpha virt. eigenvalues -- 1.72189 1.77877 1.87022 2.00176 2.15128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454427 0.389176 -0.088116 -0.040724 -0.231906 0.519707 2 C 0.389176 5.161886 0.520250 -0.044060 -0.037201 -0.044732 3 C -0.088116 0.520250 5.036873 0.521941 -0.097904 -0.040852 4 C -0.040724 -0.044060 0.521941 5.194939 0.402116 -0.045961 5 C -0.231906 -0.037201 -0.097904 0.402116 5.433444 0.527822 6 N 0.519707 -0.044732 -0.040852 -0.045961 0.527822 6.183093 7 H 0.003649 -0.022106 0.315407 -0.029801 0.003315 -0.000337 8 H 0.333668 -0.057919 0.003814 -0.001743 0.008139 -0.034077 9 H -0.017354 0.292100 -0.014122 0.005394 0.001637 0.003588 10 H 0.001794 0.004945 -0.011651 0.292987 -0.016554 0.003749 11 H 0.008603 -0.001892 0.003888 -0.058991 0.330908 -0.033503 12 Ag 0.000859 -0.000192 -0.011202 0.001532 -0.000204 0.000135 13 Ag -0.004122 0.003937 -0.006259 -0.000958 -0.001220 -0.000811 14 Ag 0.002002 -0.005959 -0.000802 0.000280 0.000278 0.000071 15 Ag 0.000393 -0.000931 -0.000645 -0.000125 -0.000046 -0.000013 16 Ag 0.000002 -0.000051 0.000010 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.003649 0.333668 -0.017354 0.001794 0.008603 0.000859 2 C -0.022106 -0.057919 0.292100 0.004945 -0.001892 -0.000192 3 C 0.315407 0.003814 -0.014122 -0.011651 0.003888 -0.011202 4 C -0.029801 -0.001743 0.005394 0.292987 -0.058991 0.001532 5 C 0.003315 0.008139 0.001637 -0.016554 0.330908 -0.000204 6 N -0.000337 -0.034077 0.003588 0.003749 -0.033503 0.000135 7 H 0.440643 -0.000079 -0.002544 -0.001776 -0.000077 0.012031 8 H -0.000079 0.516590 0.003572 0.000007 0.000030 0.000027 9 H -0.002544 0.003572 0.475396 -0.000079 0.000006 0.000478 10 H -0.001776 0.000007 -0.000079 0.499316 0.004048 0.002316 11 H -0.000077 0.000030 0.000006 0.004048 0.528004 0.000174 12 Ag 0.012031 0.000027 0.000478 0.002316 0.000174 18.956358 13 Ag 0.012186 -0.000810 0.000413 -0.000110 -0.000273 0.233108 14 Ag -0.001071 0.001961 0.012564 0.000177 0.000065 0.018213 15 Ag 0.000480 0.000070 -0.000194 0.000040 0.000003 0.021639 16 Ag 0.000006 0.000001 0.000054 0.000000 0.000000 0.001055 13 14 15 16 1 C -0.004122 0.002002 0.000393 0.000002 2 C 0.003937 -0.005959 -0.000931 -0.000051 3 C -0.006259 -0.000802 -0.000645 0.000010 4 C -0.000958 0.000280 -0.000125 0.000003 5 C -0.001220 0.000278 -0.000046 -0.000001 6 N -0.000811 0.000071 -0.000013 0.000000 7 H 0.012186 -0.001071 0.000480 0.000006 8 H -0.000810 0.001961 0.000070 0.000001 9 H 0.000413 0.012564 -0.000194 0.000054 10 H -0.000110 0.000177 0.000040 0.000000 11 H -0.000273 0.000065 0.000003 0.000000 12 Ag 0.233108 0.018213 0.021639 0.001055 13 Ag 18.745983 0.115934 0.065998 0.030337 14 Ag 0.115934 18.887290 0.129963 0.018104 15 Ag 0.065998 0.129963 18.741368 0.245827 16 Ag 0.030337 0.018104 0.245827 18.890538 Mulliken atomic charges: 1 1 C -0.332056 2 C -0.157250 3 C -0.130630 4 C -0.196828 5 C -0.322624 6 N -0.037880 7 H 0.270073 8 H 0.226750 9 H 0.239090 10 H 0.220791 11 H 0.219007 12 Ag -0.236330 13 Ag -0.193333 14 Ag -0.179068 15 Ag -0.203827 16 Ag -0.185884 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.105306 2 C 0.081840 3 C 0.139442 4 C 0.023963 5 C -0.103617 6 N -0.037880 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.236330 13 Ag -0.193333 14 Ag -0.179068 15 Ag -0.203827 16 Ag -0.185884 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 29850.5845 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 34.1027 Y= 1.2245 Z= -17.6834 Tot= 38.4343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -444.2986 YY= -153.4128 ZZ= -233.1159 XY= -18.6960 XZ= 145.0354 YZ= 2.7435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.3562 YY= 123.5297 ZZ= 43.8265 XY= -18.6960 XZ= 145.0354 YZ= 2.7435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5589.4146 YYY= 38.2773 ZZZ= -1857.7730 XYY= 966.4745 XXY= 261.8734 XXZ= -1704.0357 XZZ= 1560.5851 YZZ= 17.4508 YYZ= -496.0661 XYZ= -82.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-72325.8069 YYYY= -907.2178 ZZZZ=-14597.7409 XXXY= -3724.1867 XXXZ= 21431.9422 YYYX= -774.5916 YYYZ= 151.3573 ZZZX= 12946.3137 ZZZY= 113.7606 XXYY= -7978.7304 XXZZ=-14697.6027 YYZZ= -2306.2100 XXYZ= 1164.2915 YYXZ= 3500.0402 ZZXY= -564.0732 N-N= 1.044244218164D+03 E-N=-4.247318199055D+03 KE= 5.166006805080D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 02:14:08 2008, MaxMem= 62914560 cpu: 1.3 (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 Ag,6,B14,1,A13,2,D12,0 Ag,6,B15,1,A14,2,D13,0 Variables: B1=1.40821743 B2=1.40860466 B3=1.40843898 B4=1.40834333 B5=1.35992011 B6=1.0882179 B7=1.08776038 B8=1.08672798 B9=1.08676239 B10=1.08822219 B11=7.14973158 B12=6.85649115 B13=6.88621525 B14=8.80418974 B15=11.19639943 A1=118.75047771 A2=118.46928097 A3=118.84662521 A4=123.28133071 A5=120.50089432 A6=115.89305313 A7=120.65651662 A8=120.8397434 A9=120.91470879 A10=62.51779329 A11=40.54060272 A12=17.82329447 A13=27.7754757 A14=31.86537472 D1=-0.02301703 D2=0.01688798 D3=0.00006669 D4=179.89809374 D5=-179.95129349 D6=-179.98684911 D7=-179.98490628 D8=-179.99864046 D9=-0.948783 D10=-0.08657007 D11=-11.00349282 D12=18.2796878 D13=29.67815157 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\C5H5Ag5N1(1-)\VNAMENSKIY\03-Jun-2008\ 0\\#P B3LYP/LANL2DZ opt(MaxCycles=900) Freq=Raman SCF=QC nosymm Geom=A llCheck Guess=Read\\pyridine5Ag -1\\-1,1\C,-2.2657163131,-0.3391064536 ,-0.0903052675\C,-3.1206487675,-0.1172610259,1.0064861545\C,-2.5617919 039,-0.0454070353,2.2974869641\C,-1.1686268275,-0.1994751482,2.4355248 118\C,-0.3915455386,-0.4181999674,1.2815165482\N,-0.9195262351,-0.4887 820868,0.0311532473\H,-3.1958291888,0.1266538887,3.1650179153\H,-2.661 1888844,-0.4008664587,-1.1017447343\H,-4.1914982665,-0.00377364,0.8602 682546\H,-0.6969500933,-0.1511653275,3.41339991\H,0.6875132976,-0.5417 809467,1.3492462666\Ag,-4.6577936891,0.7149652008,6.0056834015\Ag,-6.4 172846034,0.6091995011,3.9783750923\Ag,-7.5191555746,0.870283841,1.451 6436086\Ag,-9.0820146326,-0.4490275406,3.3305410279\Ag,-11.0743665418, -1.7343733869,4.5794585204\\Version=IA32L-G03RevD.01\HF=-977.3053916\R MSD=0.000e+00\RMSF=2.387e-06\Thermal=0.\Dipole=2.2468664,0.3314284,-1. 2044784\PG=C01 [X(C5H5Ag5N1)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Leave Link 9999 at Tue Jun 3 02:14:09 2008, MaxMem= 62914560 cpu: 0.2 Job cpu time: 0 days 15 hours 15 minutes 52.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 02:14:09 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 ----------------------------------------------------------------- 1/6=900,10=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/6=900,38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=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; 1/6=900,38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Tue Jun 3 02:14:10 2008, MaxMem= 62914560 cpu: 1.2 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine5Ag -1 -------------- Redundant internal coordinates taken from checkpoint file: pyridine5Agm1.chk Charge = -1 Multiplicity = 1 C,0,-2.2657163131,-0.3391064536,-0.0903052675 C,0,-3.1206487675,-0.1172610259,1.0064861545 C,0,-2.5617919039,-0.0454070353,2.2974869641 C,0,-1.1686268275,-0.1994751482,2.4355248118 C,0,-0.3915455386,-0.4181999674,1.2815165482 N,0,-0.9195262351,-0.4887820868,0.0311532473 H,0,-3.1958291888,0.1266538887,3.1650179153 H,0,-2.6611888844,-0.4008664587,-1.1017447343 H,0,-4.1914982665,-0.00377364,0.8602682546 H,0,-0.6969500933,-0.1511653275,3.41339991 H,0,0.6875132976,-0.5417809467,1.3492462666 Ag,0,-4.6577936891,0.7149652008,6.0056834015 Ag,0,-6.4172846034,0.6091995011,3.9783750923 Ag,0,-7.5191555746,0.870283841,1.4516436086 Ag,0,-9.0820146326,-0.4490275406,3.3305410279 Ag,0,-11.0743665418,-1.7343733869,4.5794585204 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 15 16 IAtWgt= 1 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Tue Jun 3 02:14:11 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) 1.4082 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3599 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4083 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3591 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0882 calculate D2E/DX2 analytically ! ! R12 R(9,12) 5.2163 calculate D2E/DX2 analytically ! ! R13 R(9,13) 3.8797 calculate D2E/DX2 analytically ! ! R14 R(12,13) 2.6864 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.7689 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.9394 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.7773 calculate D2E/DX2 analytically ! ! R18 R(15,16) 2.6798 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2813 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8256 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 115.8931 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7505 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6565 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.593 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.4693 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5009 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.0298 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8466 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8397 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3136 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.2001 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.9147 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 115.8851 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.4521 calculate D2E/DX2 analytically ! ! A17 A(2,9,13) 118.2731 calculate D2E/DX2 analytically ! ! A18 A(9,13,14) 60.6459 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 106.6229 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 161.0099 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 140.7357 calculate D2E/DX2 analytically ! ! A22 A(13,15,16) 138.0687 calculate D2E/DX2 analytically ! ! A23 A(14,15,16) 164.0509 calculate D2E/DX2 analytically ! ! A24 L(2,9,12,1,-1) 156.0003 calculate D2E/DX2 analytically ! ! A25 L(2,9,12,1,-2) 358.6431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9868 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9793 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0077 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0288 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,5) -179.9513 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.023 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.8981 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 179.9639 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -0.115 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,13) -179.8841 calculate D2E/DX2 analytically ! ! D12 D(3,2,9,13) 0.1292 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0169 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9849 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.9038 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0944 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9986 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9851 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0031 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0355 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,1) 179.9756 calculate D2E/DX2 analytically ! ! D23 D(2,9,13,14) 170.4396 calculate D2E/DX2 analytically ! ! D24 D(2,9,13,15) -152.6928 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,16) 143.1641 calculate D2E/DX2 analytically ! ! D26 D(12,13,15,16) 4.0531 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 Tue Jun 3 02:14:12 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 Tue Jun 3 02:14:12 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 -2.265716 -0.339106 -0.090305 2 6 0 -3.120649 -0.117261 1.006486 3 6 0 -2.561792 -0.045407 2.297487 4 6 0 -1.168627 -0.199475 2.435525 5 6 0 -0.391546 -0.418200 1.281517 6 7 0 -0.919526 -0.488782 0.031153 7 1 0 -3.195829 0.126654 3.165018 8 1 0 -2.661189 -0.400866 -1.101745 9 1 0 -4.191498 -0.003774 0.860268 10 1 0 -0.696950 -0.151165 3.413400 11 1 0 0.687513 -0.541781 1.349246 12 47 0 -4.657794 0.714965 6.005683 13 47 0 -6.417285 0.609200 3.978375 14 47 0 -7.519156 0.870284 1.451644 15 47 0 -9.082015 -0.449028 3.330541 16 47 0 -11.074367 -1.734373 4.579459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408217 0.000000 3 C 2.423937 1.408605 0.000000 4 C 2.757339 2.420599 1.408439 0.000000 5 C 2.323934 2.759386 2.425106 1.408343 0.000000 6 N 1.359920 2.436030 2.833705 2.434492 1.359100 7 H 3.417480 2.173570 1.088218 2.179007 3.421761 8 H 1.087760 2.176275 3.419212 3.844551 3.291127 9 H 2.173632 1.086728 2.173309 3.414306 3.845626 10 H 3.843475 3.415948 2.175794 1.086762 2.170140 11 H 3.291649 3.847051 3.421042 2.177712 1.088222 12 Ag 6.632811 5.295978 4.326905 5.075088 6.465500 13 Ag 5.889734 4.497519 4.256609 5.530167 6.681177 14 Ag 5.607036 4.529931 5.111692 6.514723 7.245133 15 Ag 7.627332 6.406964 6.613880 7.967750 8.928813 16 Ag 10.067064 8.868078 8.973513 10.250661 11.257504 6 7 8 9 10 6 N 0.000000 7 H 3.921916 0.000000 8 H 2.079561 4.332364 0.000000 9 H 3.410054 2.514009 2.519727 0.000000 10 H 3.406335 2.526514 4.930225 4.330366 0.000000 11 H 2.079123 4.338684 4.152231 4.932880 2.515959 12 Ag 7.149732 3.248512 7.466394 5.216255 4.812317 13 Ag 6.856491 3.357406 6.398133 3.879749 5.798239 14 Ag 6.886215 4.709542 5.633423 3.490989 7.171773 15 Ag 8.804190 5.916586 7.802210 5.497058 8.390762 16 Ag 11.196399 8.217993 10.238939 8.012567 10.562055 11 12 13 14 15 11 H 0.000000 12 Ag 7.199592 0.000000 13 Ag 7.662586 2.686443 0.000000 14 Ag 8.327894 5.380594 2.768873 0.000000 15 Ag 9.968842 5.299528 2.939442 2.777295 0.000000 16 Ag 12.255544 7.014683 5.248052 5.404349 2.679809 16 16 Ag 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag5N(1-) Framework group C1[X(C5H5Ag5N)] Deg. of freedom 42 Full point group C1 Rotational constants (GHZ): 0.2483238 0.0870508 0.0708980 Leave Link 202 at Tue Jun 3 02:14:13 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 02:14:14 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 02:14:25 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 02:14:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine5Agm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jun 3 02:14:27 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= 187115 LGW= 187114. 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= -977.305391580678 Grad=8.940D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.305391581 a.u. after 1 cycles Convg = 0.8940D-07 1 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 02:15:02 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.80752139D-01 Leave Link 801 at Tue Jun 3 02:15:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 02:15:19 2008, MaxMem= 62914560 cpu: 15.3 (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 Tue Jun 3 02:15:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 02:26:30 2008, MaxMem= 62914560 cpu: 667.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTT 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= 62914454 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 51 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 44 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 418.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 02:45:08 2008, MaxMem= 62914560 cpu: 1112.9 (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 -- -14.25950 -10.15694 -10.15481 -10.13288 -10.13216 Alpha occ. eigenvalues -- -10.12770 -3.48122 -3.47921 -3.47654 -3.45872 Alpha occ. eigenvalues -- -3.45530 -2.12240 -2.11988 -2.11869 -2.11745 Alpha occ. eigenvalues -- -2.11718 -2.11636 -2.11612 -2.11446 -2.11337 Alpha occ. eigenvalues -- -2.09932 -2.09610 -2.09573 -2.09532 -2.09211 Alpha occ. eigenvalues -- -2.09210 -0.87125 -0.72696 -0.68924 -0.55491 Alpha occ. eigenvalues -- -0.55106 -0.45061 -0.40344 -0.39670 -0.35892 Alpha occ. eigenvalues -- -0.32290 -0.31977 -0.29015 -0.24950 -0.23713 Alpha occ. eigenvalues -- -0.22836 -0.22694 -0.21554 -0.21337 -0.21297 Alpha occ. eigenvalues -- -0.20937 -0.20879 -0.20338 -0.20197 -0.19886 Alpha occ. eigenvalues -- -0.19865 -0.19694 -0.19585 -0.19515 -0.19172 Alpha occ. eigenvalues -- -0.18272 -0.18260 -0.18019 -0.17926 -0.17911 Alpha occ. eigenvalues -- -0.17793 -0.17432 -0.17410 -0.17376 -0.17122 Alpha occ. eigenvalues -- -0.16663 -0.12107 -0.07065 -0.05653 Alpha virt. eigenvalues -- 0.02423 0.03907 0.04587 0.05575 0.06488 Alpha virt. eigenvalues -- 0.08154 0.08215 0.08572 0.09053 0.09853 Alpha virt. eigenvalues -- 0.10605 0.11720 0.12669 0.12981 0.13891 Alpha virt. eigenvalues -- 0.14308 0.14430 0.14794 0.16153 0.18303 Alpha virt. eigenvalues -- 0.18595 0.19423 0.20183 0.20626 0.20902 Alpha virt. eigenvalues -- 0.21192 0.22351 0.22735 0.23416 0.24571 Alpha virt. eigenvalues -- 0.25158 0.25415 0.26046 0.27251 0.28129 Alpha virt. eigenvalues -- 0.28940 0.30239 0.31368 0.32518 0.32935 Alpha virt. eigenvalues -- 0.36948 0.37363 0.37876 0.39915 0.40548 Alpha virt. eigenvalues -- 0.42983 0.43502 0.45041 0.45366 0.47472 Alpha virt. eigenvalues -- 0.49654 0.50108 0.52087 0.52942 0.53591 Alpha virt. eigenvalues -- 0.55754 0.57000 0.61379 0.63015 0.64261 Alpha virt. eigenvalues -- 0.64419 0.64981 0.67594 0.68791 0.69242 Alpha virt. eigenvalues -- 0.71238 0.71929 0.72344 0.73070 0.73309 Alpha virt. eigenvalues -- 0.73602 0.74016 0.75877 0.76072 0.77920 Alpha virt. eigenvalues -- 0.78649 0.79209 0.79689 0.80882 0.83596 Alpha virt. eigenvalues -- 0.84834 0.86444 0.91006 0.91857 0.94974 Alpha virt. eigenvalues -- 0.95613 0.97494 0.97819 0.99366 1.04127 Alpha virt. eigenvalues -- 1.15125 1.16239 1.16896 1.19874 1.23193 Alpha virt. eigenvalues -- 1.27197 1.30031 1.35772 1.47847 1.54598 Alpha virt. eigenvalues -- 1.72189 1.77877 1.87022 2.00176 2.15128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454427 0.389176 -0.088116 -0.040724 -0.231906 0.519707 2 C 0.389176 5.161886 0.520250 -0.044060 -0.037201 -0.044732 3 C -0.088116 0.520250 5.036873 0.521941 -0.097904 -0.040852 4 C -0.040724 -0.044060 0.521941 5.194939 0.402116 -0.045961 5 C -0.231906 -0.037201 -0.097904 0.402116 5.433444 0.527822 6 N 0.519707 -0.044732 -0.040852 -0.045961 0.527822 6.183093 7 H 0.003649 -0.022106 0.315407 -0.029801 0.003315 -0.000337 8 H 0.333668 -0.057919 0.003814 -0.001743 0.008139 -0.034077 9 H -0.017354 0.292100 -0.014122 0.005394 0.001637 0.003588 10 H 0.001794 0.004945 -0.011651 0.292987 -0.016554 0.003749 11 H 0.008603 -0.001892 0.003888 -0.058991 0.330908 -0.033503 12 Ag 0.000859 -0.000192 -0.011202 0.001532 -0.000204 0.000135 13 Ag -0.004122 0.003937 -0.006259 -0.000958 -0.001220 -0.000811 14 Ag 0.002002 -0.005959 -0.000802 0.000280 0.000278 0.000071 15 Ag 0.000393 -0.000931 -0.000645 -0.000125 -0.000046 -0.000013 16 Ag 0.000002 -0.000051 0.000010 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.003649 0.333668 -0.017354 0.001794 0.008603 0.000859 2 C -0.022106 -0.057919 0.292100 0.004945 -0.001892 -0.000192 3 C 0.315407 0.003814 -0.014122 -0.011651 0.003888 -0.011202 4 C -0.029801 -0.001743 0.005394 0.292987 -0.058991 0.001532 5 C 0.003315 0.008139 0.001637 -0.016554 0.330908 -0.000204 6 N -0.000337 -0.034077 0.003588 0.003749 -0.033503 0.000135 7 H 0.440643 -0.000079 -0.002544 -0.001776 -0.000077 0.012031 8 H -0.000079 0.516590 0.003572 0.000007 0.000030 0.000027 9 H -0.002544 0.003572 0.475396 -0.000079 0.000006 0.000478 10 H -0.001776 0.000007 -0.000079 0.499316 0.004048 0.002316 11 H -0.000077 0.000030 0.000006 0.004048 0.528004 0.000174 12 Ag 0.012031 0.000027 0.000478 0.002316 0.000174 18.956358 13 Ag 0.012186 -0.000810 0.000413 -0.000110 -0.000273 0.233108 14 Ag -0.001071 0.001961 0.012564 0.000177 0.000065 0.018213 15 Ag 0.000480 0.000070 -0.000194 0.000040 0.000003 0.021639 16 Ag 0.000006 0.000001 0.000054 0.000000 0.000000 0.001055 13 14 15 16 1 C -0.004122 0.002002 0.000393 0.000002 2 C 0.003937 -0.005959 -0.000931 -0.000051 3 C -0.006259 -0.000802 -0.000645 0.000010 4 C -0.000958 0.000280 -0.000125 0.000003 5 C -0.001220 0.000278 -0.000046 -0.000001 6 N -0.000811 0.000071 -0.000013 0.000000 7 H 0.012186 -0.001071 0.000480 0.000006 8 H -0.000810 0.001961 0.000070 0.000001 9 H 0.000413 0.012564 -0.000194 0.000054 10 H -0.000110 0.000177 0.000040 0.000000 11 H -0.000273 0.000065 0.000003 0.000000 12 Ag 0.233108 0.018213 0.021639 0.001055 13 Ag 18.745983 0.115934 0.065998 0.030337 14 Ag 0.115934 18.887290 0.129963 0.018104 15 Ag 0.065998 0.129963 18.741368 0.245827 16 Ag 0.030337 0.018104 0.245827 18.890538 Mulliken atomic charges: 1 1 C -0.332056 2 C -0.157250 3 C -0.130630 4 C -0.196828 5 C -0.322624 6 N -0.037880 7 H 0.270073 8 H 0.226750 9 H 0.239090 10 H 0.220791 11 H 0.219007 12 Ag -0.236330 13 Ag -0.193333 14 Ag -0.179068 15 Ag -0.203827 16 Ag -0.185884 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.105306 2 C 0.081840 3 C 0.139442 4 C 0.023963 5 C -0.103617 6 N -0.037880 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.236330 13 Ag -0.193333 14 Ag -0.179068 15 Ag -0.203827 16 Ag -0.185884 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.140561 2 C -0.098296 3 C 0.070056 4 C -0.125287 5 C 0.141510 6 N -0.382187 7 H 0.066823 8 H 0.027930 9 H 0.060476 10 H 0.056287 11 H 0.004876 12 Ag -0.432354 13 Ag 0.166757 14 Ag -0.433731 15 Ag 0.162730 16 Ag -0.426151 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168491 2 C -0.037820 3 C 0.136879 4 C -0.069000 5 C 0.146387 6 N -0.382187 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.432354 13 Ag 0.166757 14 Ag -0.433731 15 Ag 0.162730 16 Ag -0.426151 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29850.5845 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 34.1027 Y= 1.2245 Z= -17.6834 Tot= 38.4343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -444.2986 YY= -153.4128 ZZ= -233.1159 XY= -18.6960 XZ= 145.0354 YZ= 2.7435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.3562 YY= 123.5297 ZZ= 43.8265 XY= -18.6960 XZ= 145.0354 YZ= 2.7435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5589.4146 YYY= 38.2773 ZZZ= -1857.7730 XYY= 966.4745 XXY= 261.8734 XXZ= -1704.0357 XZZ= 1560.5851 YZZ= 17.4508 YYZ= -496.0661 XYZ= -82.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-72325.8069 YYYY= -907.2178 ZZZZ=-14597.7409 XXXY= -3724.1867 XXXZ= 21431.9422 YYYX= -774.5916 YYYZ= 151.3573 ZZZX= 12946.3137 ZZZY= 113.7606 XXYY= -7978.7304 XXZZ=-14697.6027 YYZZ= -2306.2100 XXYZ= 1164.2915 YYXZ= 3500.0402 ZZXY= -564.0732 N-N= 1.044244218164D+03 E-N=-4.247318199055D+03 KE= 5.166006805080D+02 Exact polarizability: 544.660 97.622 270.957 13.061 -38.650 440.715 Approx polarizability: 841.499 159.755 458.406 41.608-111.273 862.415 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 02:45:10 2008, MaxMem= 62914560 cpu: 1.4 (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= 3240 NPrTT= 20363 LenC2= 3241 LenP2D= 19789. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Jun 3 02:45:52 2008, MaxMem= 62914560 cpu: 41.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 02:45:53 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 Tue Jun 3 03:04:12 2008, MaxMem= 62914560 cpu: 1095.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34170279D+01 4.81767836D-01-6.95720266D+00 Polarizability= 5.44659737D+02 9.76222565D+01 2.70957347D+02 1.30608029D+01-3.86497327D+01 4.40715397D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002984 -0.000001891 -0.000001134 2 6 -0.000004943 0.000000621 -0.000003559 3 6 -0.000000243 -0.000002243 -0.000000082 4 6 0.000002566 -0.000000043 -0.000002960 5 6 0.000002159 0.000002197 0.000003902 6 7 -0.000005662 -0.000002212 -0.000002758 7 1 0.000000485 0.000000849 -0.000001492 8 1 -0.000002769 -0.000000870 -0.000000662 9 1 0.000000294 -0.000000312 0.000002436 10 1 0.000000261 -0.000000167 -0.000001583 11 1 -0.000000674 -0.000001562 -0.000003407 12 47 0.000003568 0.000001478 0.000000959 13 47 0.000000220 0.000000383 0.000002520 14 47 -0.000001006 0.000000504 -0.000000523 15 47 -0.000001599 -0.000000595 0.000004995 16 47 0.000004358 0.000003865 0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000002386 Leave Link 716 at Tue Jun 3 03:04:12 2008, MaxMem= 62914560 cpu: 0.0 (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 Tue Jun 3 03:04:13 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 03:04:16 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 03:04:26 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1041.3523473462 hartrees. Leave Link 303 at Tue Jun 3 03:04:27 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 Tue Jun 3 03:04:28 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= 187115 LGW= 187114. 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= -977.280037072411 Grad=1.600D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772800370724D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772806879260D+02 DE=-6.51D-04 ILin= 3 X=4.243D-01 Y=-9.772808307556D+02 DE=-7.94D-04 ILin= 4 X=6.000D-01 Y=-9.772809057000D+02 DE=-8.69D-04 ILin= 5 X=8.485D-01 Y=-9.772807572647D+02 DE=-7.20D-04 An expanding polynomial of degree 5 produced 0.6005 Iteration 2 EE= -977.280905700675 Delta-E= -0.000868628264 Grad=9.016D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.69D-04 Max=4.11D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.78D-04 Max=6.73D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.60D-05 Max=2.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.06D-05 Max=1.61D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.90D-05 Max=9.00D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=4.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.82D-06 Max=2.24D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.92D-06 Max=1.22D-04 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-06 Max=8.12D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-06 Max=2.24D-05 LinEq1: Iter= 10 NonCon= 1 RMS=6.74D-07 Max=1.68D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.98D-07 Max=1.15D-05 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-07 Max=3.08D-06 LinEq1: Iter= 13 NonCon= 1 RMS=7.18D-08 Max=1.53D-06 LinEq1: Iter= 14 NonCon= 1 RMS=3.64D-08 Max=6.29D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=3.90D-07 LinEq1: Iter= 16 NonCon= 1 RMS=8.77D-09 Max=1.39D-07 LinEq1: Iter= 17 NonCon= 0 RMS=3.39D-09 Max=5.51D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 55.15 degrees. ILin= 1 X=0.000D+00 Y=-9.772809057007D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772810096845D+02 DE=-1.04D-04 ILin= 3 X=1.414D+00 Y=-9.772809918487D+02 DE=-8.61D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -977.281009684497 Delta-E= -0.000103983822 Grad=3.688D-05 QCNR: CnvC1=3.69D-10 CnvC2=3.69D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.99D-07 Max=2.70D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.68D-07 Max=1.47D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.97D-07 Max=5.40D-06 LinEq1: Iter= 3 NonCon= 1 RMS=9.53D-08 Max=2.27D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.52D-08 Max=1.36D-06 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-08 Max=1.06D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.35D-08 Max=9.06D-07 LinEq1: Iter= 7 NonCon= 1 RMS=9.46D-09 Max=2.02D-07 LinEq1: Iter= 8 NonCon= 1 RMS=4.57D-09 Max=8.60D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.57D-09 Max=5.28D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-09 Max=4.17D-08 LinEq1: Iter= 11 NonCon= 1 RMS=8.49D-10 Max=2.36D-08 LinEq1: Iter= 12 NonCon= 1 RMS=3.27D-10 Max=6.90D-09 LinEq1: Iter= 13 NonCon= 1 RMS=2.43D-10 Max=9.73D-09 LinEq1: Iter= 14 NonCon= 0 RMS=8.86D-11 Max=2.44D-09 Linear equations converged to 3.688D-10 3.688D-09 after 14 iterations. Angle between quadratic step and gradient= 54.87 degrees. ILin= 1 X=0.000D+00 Y=-9.772810096845D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772810096862D+02 DE=-1.71D-09 Iteration 4 EE= -977.281009686208 Delta-E= -0.000000001711 Grad=4.357D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.281009686 a.u. after 4 cycles Convg = 0.4357D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8917 Leave Link 508 at Tue Jun 3 03:25:07 2008, MaxMem= 62914560 cpu: 1234.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.78239765D-01 Leave Link 801 at Tue Jun 3 03:25:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 03:25:24 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 03:25:25 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 03:36:36 2008, MaxMem= 62914560 cpu: 668.0 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.546667D+03 2 0.981706D+02 0.270681D+03 3 0.141686D+02 -0.389602D+02 0.443213D+03 Isotropic polarizability for W= 0.000000 420.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 03:46:58 2008, MaxMem= 62914560 cpu: 619.4 (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 -- -14.25024 -10.14836 -10.14409 -10.12255 -10.12086 Alpha occ. eigenvalues -- -10.11548 -3.45508 -3.45458 -3.44716 -3.43569 Alpha occ. eigenvalues -- -3.42536 -2.09658 -2.09417 -2.09335 -2.09217 Alpha occ. eigenvalues -- -2.09207 -2.09080 -2.08728 -2.08513 -2.08386 Alpha occ. eigenvalues -- -2.07625 -2.07263 -2.07221 -2.06618 -2.06228 Alpha occ. eigenvalues -- -2.06227 -0.86159 -0.71597 -0.67910 -0.54468 Alpha occ. eigenvalues -- -0.54036 -0.44001 -0.39311 -0.38598 -0.34866 Alpha occ. eigenvalues -- -0.31103 -0.30998 -0.27949 -0.22327 -0.21059 Alpha occ. eigenvalues -- -0.20170 -0.20082 -0.19876 -0.18879 -0.18699 Alpha occ. eigenvalues -- -0.18674 -0.18314 -0.18151 -0.17634 -0.17546 Alpha occ. eigenvalues -- -0.17336 -0.17158 -0.16943 -0.16832 -0.16745 Alpha occ. eigenvalues -- -0.16541 -0.15949 -0.15942 -0.15442 -0.15402 Alpha occ. eigenvalues -- -0.14942 -0.14940 -0.14927 -0.14491 -0.14275 Alpha occ. eigenvalues -- -0.13842 -0.09464 -0.04539 -0.02840 Alpha virt. eigenvalues -- 0.04984 0.05639 0.06483 0.06717 0.09054 Alpha virt. eigenvalues -- 0.10218 0.10772 0.11455 0.11632 0.12890 Alpha virt. eigenvalues -- 0.13406 0.14279 0.15295 0.15602 0.16576 Alpha virt. eigenvalues -- 0.16985 0.17359 0.17691 0.18959 0.20957 Alpha virt. eigenvalues -- 0.21148 0.21388 0.21788 0.23195 0.23573 Alpha virt. eigenvalues -- 0.23753 0.24137 0.25158 0.25913 0.26030 Alpha virt. eigenvalues -- 0.26427 0.27556 0.27784 0.29415 0.30385 Alpha virt. eigenvalues -- 0.31175 0.32100 0.32578 0.34302 0.35096 Alpha virt. eigenvalues -- 0.37905 0.38518 0.39482 0.41882 0.42240 Alpha virt. eigenvalues -- 0.44039 0.45398 0.46237 0.46911 0.48678 Alpha virt. eigenvalues -- 0.50846 0.51246 0.53189 0.54220 0.54699 Alpha virt. eigenvalues -- 0.57749 0.58180 0.63867 0.64910 0.65903 Alpha virt. eigenvalues -- 0.66935 0.67305 0.69932 0.71322 0.71846 Alpha virt. eigenvalues -- 0.73187 0.73758 0.74580 0.74617 0.75241 Alpha virt. eigenvalues -- 0.75646 0.76112 0.77229 0.78512 0.79482 Alpha virt. eigenvalues -- 0.80402 0.80829 0.82354 0.83380 0.86243 Alpha virt. eigenvalues -- 0.87339 0.89130 0.93654 0.94534 0.97628 Alpha virt. eigenvalues -- 0.98179 0.98700 1.00145 1.01950 1.06777 Alpha virt. eigenvalues -- 1.15845 1.17908 1.18877 1.21017 1.24510 Alpha virt. eigenvalues -- 1.28011 1.31420 1.37179 1.48917 1.55810 Alpha virt. eigenvalues -- 1.73922 1.79795 1.89689 2.02812 2.17807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453051 0.390092 -0.086975 -0.040517 -0.232599 0.519676 2 C 0.390092 5.159105 0.517842 -0.043430 -0.037432 -0.045501 3 C -0.086975 0.517842 5.040845 0.520209 -0.099069 -0.040652 4 C -0.040517 -0.043430 0.520209 5.203150 0.401447 -0.047728 5 C -0.232599 -0.037432 -0.099069 0.401447 5.442904 0.529600 6 N 0.519676 -0.045501 -0.040652 -0.047728 0.529600 6.189761 7 H 0.003736 -0.021105 0.314202 -0.029939 0.003318 -0.000332 8 H 0.334284 -0.056203 0.003988 -0.001676 0.007757 -0.034271 9 H -0.017560 0.293066 -0.013608 0.005427 0.001608 0.003532 10 H 0.001733 0.005008 -0.010329 0.290844 -0.017528 0.003828 11 H 0.008626 -0.001959 0.003984 -0.059064 0.328197 -0.033870 12 Ag 0.000853 -0.000292 -0.011881 0.001350 -0.000233 0.000124 13 Ag -0.004018 0.003656 -0.007414 -0.001051 -0.001169 -0.000804 14 Ag 0.002017 -0.007493 -0.000669 0.000294 0.000228 0.000037 15 Ag 0.000378 -0.000757 -0.000783 -0.000122 -0.000042 -0.000010 16 Ag 0.000002 -0.000032 0.000003 0.000003 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003736 0.334284 -0.017560 0.001733 0.008626 0.000853 2 C -0.021105 -0.056203 0.293066 0.005008 -0.001959 -0.000292 3 C 0.314202 0.003988 -0.013608 -0.010329 0.003984 -0.011881 4 C -0.029939 -0.001676 0.005427 0.290844 -0.059064 0.001350 5 C 0.003318 0.007757 0.001608 -0.017528 0.328197 -0.000233 6 N -0.000332 -0.034271 0.003532 0.003828 -0.033870 0.000124 7 H 0.431776 -0.000075 -0.002470 -0.001697 -0.000076 0.012878 8 H -0.000075 0.512915 0.003410 0.000007 0.000026 0.000024 9 H -0.002470 0.003410 0.464204 -0.000078 0.000005 0.000527 10 H -0.001697 0.000007 -0.000078 0.503489 0.004284 0.002467 11 H -0.000076 0.000026 0.000005 0.004284 0.540689 0.000190 12 Ag 0.012878 0.000024 0.000527 0.002467 0.000190 18.956393 13 Ag 0.012626 -0.000756 0.000688 0.000043 -0.000263 0.235582 14 Ag -0.000858 0.001874 0.013098 0.000176 0.000061 0.021244 15 Ag 0.000513 0.000067 -0.000175 0.000042 0.000003 0.023445 16 Ag 0.000006 0.000001 0.000043 0.000000 0.000000 0.000921 13 14 15 16 1 C -0.004018 0.002017 0.000378 0.000002 2 C 0.003656 -0.007493 -0.000757 -0.000032 3 C -0.007414 -0.000669 -0.000783 0.000003 4 C -0.001051 0.000294 -0.000122 0.000003 5 C -0.001169 0.000228 -0.000042 0.000000 6 N -0.000804 0.000037 -0.000010 0.000000 7 H 0.012626 -0.000858 0.000513 0.000006 8 H -0.000756 0.001874 0.000067 0.000001 9 H 0.000688 0.013098 -0.000175 0.000043 10 H 0.000043 0.000176 0.000042 0.000000 11 H -0.000263 0.000061 0.000003 0.000000 12 Ag 0.235582 0.021244 0.023445 0.000921 13 Ag 18.768129 0.128473 0.065207 0.027479 14 Ag 0.128473 18.890647 0.118941 0.016528 15 Ag 0.065207 0.118941 18.717740 0.243957 16 Ag 0.027479 0.016528 0.243957 18.882765 Mulliken atomic charges: 1 1 C -0.332777 2 C -0.154564 3 C -0.129693 4 C -0.199197 5 C -0.326986 6 N -0.043390 7 H 0.277497 8 H 0.228629 9 H 0.248282 10 H 0.217711 11 H 0.209167 12 Ag -0.243594 13 Ag -0.226408 14 Ag -0.184599 15 Ag -0.168403 16 Ag -0.171675 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.104149 2 C 0.093718 3 C 0.147804 4 C 0.018514 5 C -0.117819 6 N -0.043390 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.243594 13 Ag -0.226408 14 Ag -0.184599 15 Ag -0.168403 16 Ag -0.171675 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.140905 2 C -0.101488 3 C 0.065529 4 C -0.124499 5 C 0.137271 6 N -0.390748 7 H 0.078450 8 H 0.029857 9 H 0.073961 10 H 0.054173 11 H -0.005812 12 Ag -0.489955 13 Ag 0.200476 14 Ag -0.439898 15 Ag 0.122124 16 Ag -0.350347 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170762 2 C -0.027526 3 C 0.143979 4 C -0.070326 5 C 0.131459 6 N -0.390748 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.489955 13 Ag 0.200476 14 Ag -0.439898 15 Ag 0.122124 16 Ag -0.350347 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29824.2656 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 31.4848 Y= 0.7542 Z= -17.7480 Tot= 36.1505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -407.7976 YY= -152.8107 ZZ= -234.8191 XY= -13.7185 XZ= 134.6354 YZ= 0.3134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.6552 YY= 112.3317 ZZ= 30.3234 XY= -13.7185 XZ= 134.6354 YZ= 0.3134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5124.0257 YYY= 33.8384 ZZZ= -1876.6280 XYY= 953.1739 XXY= 203.2543 XXZ= -1546.7381 XZZ= 1512.6536 YZZ= 3.6487 YYZ= -493.1528 XYZ= -58.5430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-66525.4332 YYYY= -897.7499 ZZZZ=-14774.5345 XXXY= -2989.5234 XXXZ= 19389.5570 YYYX= -727.6010 YYYZ= 129.6367 ZZZX= 12716.9356 ZZZY= 30.0501 XXYY= -7797.8791 XXZZ=-13914.4667 YYZZ= -2294.1359 XXYZ= 877.6268 YYXZ= 3437.7229 ZZXY= -435.1918 N-N= 1.041352347346D+03 E-N=-4.244479019334D+03 KE= 5.166026111834D+02 Exact polarizability: 546.667 98.171 270.681 14.169 -38.960 443.213 Approx polarizability: 849.793 164.937 461.777 34.550-115.430 864.904 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 03:47:00 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.23870904D+01 2.96742727D-01-6.98261946D+00 Polarizability= 5.46667374D+02 9.81705930D+01 2.70680538D+02 1.41685873D+01-3.89601897D+01 4.43213156D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237696 0.000023725 -0.000147419 2 6 -0.000086724 -0.000046030 -0.000184005 3 6 -0.000235860 0.000028751 0.000130136 4 6 0.000464922 -0.000077699 -0.000422491 5 6 -0.000744192 0.000142582 0.000221374 6 7 0.000908617 -0.000070996 -0.000200818 7 1 -0.000214409 0.000050817 0.000108727 8 1 -0.000085895 0.000002101 0.000146083 9 1 -0.000003397 0.000050616 0.000179403 10 1 -0.000161305 0.000017562 0.000237654 11 1 0.000372882 -0.000070567 0.000044701 12 47 0.001143371 0.000007300 0.000547938 13 47 -0.000546934 -0.000006025 -0.001289823 14 47 0.001016014 0.000338069 0.000032656 15 47 -0.000770560 -0.000824227 0.000970097 16 47 0.001070892 0.000434020 -0.000374214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289823 RMS 0.000475452 Leave Link 716 at Tue Jun 3 03:47:00 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=1 IStep= 1. Leave Link 106 at Tue Jun 3 03:47:01 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 03:47:04 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 03:47:14 2008, MaxMem= 62914560 cpu: 9.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1047.1360889814 hartrees. Leave Link 303 at Tue Jun 3 03:47:15 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 Tue Jun 3 03:47:16 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= 187115 LGW= 187114. 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= -977.330746088945 Grad=1.600D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773307460889D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773313988173D+02 DE=-6.53D-04 ILin= 3 X=4.243D-01 Y=-9.773315415080D+02 DE=-7.95D-04 ILin= 4 X=6.000D-01 Y=-9.773316155521D+02 DE=-8.69D-04 ILin= 5 X=8.485D-01 Y=-9.773314648265D+02 DE=-7.19D-04 An expanding polynomial of degree 5 produced 0.5991 Iteration 2 EE= -977.331615554216 Delta-E= -0.000869465272 Grad=9.023D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.71D-04 Max=4.29D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.79D-04 Max=7.67D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.84D-05 Max=2.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.80D-05 Max=1.24D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.83D-05 Max=8.13D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=4.16D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.62D-06 Max=1.75D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.33D-06 Max=2.21D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-06 Max=5.17D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 LinEq1: Iter= 10 NonCon= 1 RMS=7.12D-07 Max=2.15D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.67D-07 Max=7.99D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-07 Max=3.49D-06 LinEq1: Iter= 13 NonCon= 1 RMS=6.14D-08 Max=1.33D-06 LinEq1: Iter= 14 NonCon= 1 RMS=3.61D-08 Max=7.56D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-08 Max=2.97D-07 LinEq1: Iter= 16 NonCon= 1 RMS=5.28D-09 Max=1.49D-07 LinEq1: Iter= 17 NonCon= 0 RMS=3.09D-09 Max=5.97D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 55.65 degrees. ILin= 1 X=0.000D+00 Y=-9.773316155542D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773317213742D+02 DE=-1.06D-04 ILin= 3 X=1.414D+00 Y=-9.773317031329D+02 DE=-8.76D-05 An expanding polynomial of degree 3 produced 0.9993 Iteration 3 EE= -977.331721374215 Delta-E= -0.000105819999 Grad=3.911D-05 QCNR: CnvC1=3.91D-10 CnvC2=3.91D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.68D-07 Max=3.50D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.81D-07 Max=1.27D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-07 Max=5.74D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-07 Max=2.90D-06 LinEq1: Iter= 4 NonCon= 1 RMS=7.43D-08 Max=1.82D-06 LinEq1: Iter= 5 NonCon= 1 RMS=4.72D-08 Max=1.71D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.47D-08 Max=8.03D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-08 Max=2.76D-07 LinEq1: Iter= 8 NonCon= 1 RMS=8.34D-09 Max=3.24D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.82D-09 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=4.99D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-09 Max=2.35D-08 LinEq1: Iter= 12 NonCon= 1 RMS=8.99D-10 Max=2.69D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.66D-10 Max=1.07D-08 LinEq1: Iter= 14 NonCon= 0 RMS=1.15D-10 Max=2.71D-09 Linear equations converged to 3.911D-10 3.911D-09 after 14 iterations. Angle between quadratic step and gradient= 54.42 degrees. ILin= 1 X=0.000D+00 Y=-9.773317213742D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773317213762D+02 DE=-1.96D-09 Iteration 4 EE= -977.331721376171 Delta-E= -0.000000001956 Grad=5.132D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.331721376 a.u. after 4 cycles Convg = 0.5132D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 04:08:04 2008, MaxMem= 62914560 cpu: 1240.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.80192127D-01 Leave Link 801 at Tue Jun 3 04:08:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 04:08:20 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 04:08:21 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 04:19:32 2008, MaxMem= 62914560 cpu: 668.0 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.551343D+03 2 0.995864D+02 0.272407D+03 3 0.117863D+02 -0.390049D+02 0.441603D+03 Isotropic polarizability for W= 0.000000 421.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 04:29:38 2008, MaxMem= 62914560 cpu: 603.0 (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 -- -14.26880 -10.16556 -10.16555 -10.14475 -10.14201 Alpha occ. eigenvalues -- -10.13996 -3.50831 -3.50629 -3.50372 -3.48598 Alpha occ. eigenvalues -- -3.48235 -2.14951 -2.14703 -2.14583 -2.14455 Alpha occ. eigenvalues -- -2.14429 -2.14334 -2.14323 -2.14167 -2.14052 Alpha occ. eigenvalues -- -2.12677 -2.12297 -2.12271 -2.12270 -2.11943 Alpha occ. eigenvalues -- -2.11904 -0.88097 -0.73802 -0.69942 -0.56520 Alpha occ. eigenvalues -- -0.56182 -0.46133 -0.41386 -0.40744 -0.36921 Alpha occ. eigenvalues -- -0.33476 -0.32963 -0.30073 -0.27664 -0.26431 Alpha occ. eigenvalues -- -0.25540 -0.25406 -0.24268 -0.24057 -0.23999 Alpha occ. eigenvalues -- -0.23583 -0.23052 -0.22928 -0.22632 -0.22591 Alpha occ. eigenvalues -- -0.22388 -0.22273 -0.22212 -0.22002 -0.20979 Alpha occ. eigenvalues -- -0.20977 -0.20740 -0.20649 -0.20621 -0.20518 Alpha occ. eigenvalues -- -0.20193 -0.20138 -0.20103 -0.19805 -0.19386 Alpha occ. eigenvalues -- -0.18283 -0.14807 -0.09816 -0.08336 Alpha virt. eigenvalues -- -0.00317 0.01159 0.03492 0.03713 0.04551 Alpha virt. eigenvalues -- 0.05015 0.05347 0.06078 0.06171 0.07322 Alpha virt. eigenvalues -- 0.07891 0.08975 0.09998 0.10224 0.11165 Alpha virt. eigenvalues -- 0.11560 0.11755 0.12221 0.13400 0.15726 Alpha virt. eigenvalues -- 0.15914 0.17041 0.17725 0.18098 0.18336 Alpha virt. eigenvalues -- 0.19268 0.19855 0.20127 0.21938 0.22618 Alpha virt. eigenvalues -- 0.23042 0.24162 0.24620 0.25042 0.26145 Alpha virt. eigenvalues -- 0.26867 0.28486 0.29521 0.30806 0.31480 Alpha virt. eigenvalues -- 0.35486 0.36026 0.36696 0.37888 0.39087 Alpha virt. eigenvalues -- 0.41161 0.41987 0.43830 0.44250 0.46299 Alpha virt. eigenvalues -- 0.48444 0.48985 0.50967 0.51677 0.52297 Alpha virt. eigenvalues -- 0.53828 0.55935 0.58777 0.61016 0.61563 Alpha virt. eigenvalues -- 0.61903 0.63615 0.65273 0.66176 0.66572 Alpha virt. eigenvalues -- 0.68603 0.69722 0.70209 0.70803 0.71281 Alpha virt. eigenvalues -- 0.71938 0.73052 0.73440 0.74722 0.75464 Alpha virt. eigenvalues -- 0.76578 0.77786 0.77863 0.78616 0.80938 Alpha virt. eigenvalues -- 0.82329 0.83731 0.88323 0.89145 0.92285 Alpha virt. eigenvalues -- 0.93051 0.94788 0.96287 0.97422 1.01455 Alpha virt. eigenvalues -- 1.13651 1.14400 1.15740 1.18754 1.21886 Alpha virt. eigenvalues -- 1.26379 1.28648 1.34358 1.46780 1.53392 Alpha virt. eigenvalues -- 1.70203 1.76166 1.84320 1.97519 2.12439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456102 0.388050 -0.089287 -0.040937 -0.231236 0.519600 2 C 0.388050 5.165930 0.522462 -0.044695 -0.036972 -0.043926 3 C -0.089287 0.522462 5.033509 0.523558 -0.096784 -0.041060 4 C -0.040937 -0.044695 0.523558 5.187088 0.402539 -0.044193 5 C -0.231236 -0.036972 -0.096784 0.402539 5.424763 0.525970 6 N 0.519600 -0.043926 -0.041060 -0.044193 0.525970 6.176554 7 H 0.003559 -0.023142 0.316223 -0.029629 0.003312 -0.000342 8 H 0.333027 -0.059678 0.003637 -0.001811 0.008524 -0.033892 9 H -0.017067 0.290495 -0.014605 0.005352 0.001668 0.003640 10 H 0.001854 0.004882 -0.012957 0.295018 -0.015600 0.003672 11 H 0.008574 -0.001825 0.003792 -0.058868 0.333321 -0.033135 12 Ag 0.000869 -0.000142 -0.010511 0.001646 -0.000172 0.000145 13 Ag -0.004231 0.004094 -0.004964 -0.000890 -0.001273 -0.000820 14 Ag 0.002022 -0.004682 -0.001100 0.000268 0.000331 0.000099 15 Ag 0.000404 -0.001068 -0.000531 -0.000130 -0.000050 -0.000014 16 Ag 0.000003 -0.000073 0.000018 0.000003 -0.000001 -0.000001 7 8 9 10 11 12 1 C 0.003559 0.333027 -0.017067 0.001854 0.008574 0.000869 2 C -0.023142 -0.059678 0.290495 0.004882 -0.001825 -0.000142 3 C 0.316223 0.003637 -0.014605 -0.012957 0.003792 -0.010511 4 C -0.029629 -0.001811 0.005352 0.295018 -0.058868 0.001646 5 C 0.003312 0.008524 0.001668 -0.015600 0.333321 -0.000172 6 N -0.000342 -0.033892 0.003640 0.003672 -0.033135 0.000145 7 H 0.450087 -0.000084 -0.002613 -0.001846 -0.000077 0.011205 8 H -0.000084 0.520304 0.003745 0.000007 0.000035 0.000031 9 H -0.002613 0.003745 0.487063 -0.000081 0.000006 0.000452 10 H -0.001846 0.000007 -0.000081 0.495101 0.003822 0.002216 11 H -0.000077 0.000035 0.000006 0.003822 0.515610 0.000162 12 Ag 0.011205 0.000031 0.000452 0.002216 0.000162 18.949306 13 Ag 0.011845 -0.000872 0.000163 -0.000255 -0.000286 0.231613 14 Ag -0.001231 0.002073 0.012309 0.000179 0.000070 0.016455 15 Ag 0.000454 0.000073 -0.000237 0.000039 0.000002 0.019582 16 Ag 0.000006 0.000001 0.000065 0.000000 0.000000 0.000714 13 14 15 16 1 C -0.004231 0.002022 0.000404 0.000003 2 C 0.004094 -0.004682 -0.001068 -0.000073 3 C -0.004964 -0.001100 -0.000531 0.000018 4 C -0.000890 0.000268 -0.000130 0.000003 5 C -0.001273 0.000331 -0.000050 -0.000001 6 N -0.000820 0.000099 -0.000014 -0.000001 7 H 0.011845 -0.001231 0.000454 0.000006 8 H -0.000872 0.002073 0.000073 0.000001 9 H 0.000163 0.012309 -0.000237 0.000065 10 H -0.000255 0.000179 0.000039 0.000000 11 H -0.000286 0.000070 0.000002 0.000000 12 Ag 0.231613 0.016455 0.019582 0.000714 13 Ag 18.728416 0.104102 0.066141 0.032672 14 Ag 0.104102 18.879609 0.141772 0.021318 15 Ag 0.066141 0.141772 18.771975 0.248392 16 Ag 0.032672 0.021318 0.248392 18.889632 Mulliken atomic charges: 1 1 C -0.331307 2 C -0.159709 3 C -0.131400 4 C -0.194320 5 C -0.318339 6 N -0.032297 7 H 0.262274 8 H 0.224881 9 H 0.229645 10 H 0.223948 11 H 0.228797 12 Ag -0.223570 13 Ag -0.165455 14 Ag -0.173596 15 Ag -0.246802 16 Ag -0.192749 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106425 2 C 0.069936 3 C 0.130874 4 C 0.029628 5 C -0.089543 6 N -0.032297 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.223570 13 Ag -0.165455 14 Ag -0.173596 15 Ag -0.246802 16 Ag -0.192749 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.139902 2 C -0.096198 3 C 0.073726 4 C -0.125829 5 C 0.145143 6 N -0.373434 7 H 0.055326 8 H 0.026615 9 H 0.047154 10 H 0.058872 11 H 0.015816 12 Ag -0.373562 13 Ag 0.132411 14 Ag -0.426696 15 Ag 0.202685 16 Ag -0.501932 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166517 2 C -0.049043 3 C 0.129052 4 C -0.066957 5 C 0.160959 6 N -0.373434 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.373562 13 Ag 0.132411 14 Ag -0.426696 15 Ag 0.202685 16 Ag -0.501932 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29877.7414 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 36.7315 Y= 1.6980 Z= -17.6242 Tot= 40.7762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -481.6570 YY= -154.1030 ZZ= -231.5943 XY= -23.8273 XZ= 155.4956 YZ= 5.2124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.5389 YY= 135.0151 ZZ= 57.5238 XY= -23.8273 XZ= 155.4956 YZ= 5.2124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6073.7977 YYY= 42.8732 ZZZ= -1840.9806 XYY= 980.7394 XXY= 323.3331 XXZ= -1865.7762 XZZ= 1609.7215 YZZ= 31.5261 YYZ= -499.4082 XYZ= -107.7945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-78459.5505 YYYY= -918.7551 ZZZZ=-14441.7103 XXXY= -4506.1808 XXXZ= 23571.3679 YYYX= -825.1920 YYYZ= 174.0815 ZZZX= 13187.9249 ZZZY= 199.4882 XXYY= -8173.9517 XXZZ=-15513.6046 YYZZ= -2321.2611 XXYZ= 1467.4002 YYXZ= 3566.9829 ZZXY= -699.6708 N-N= 1.047136088981D+03 E-N=-4.250113735748D+03 KE= 5.166011421179D+02 Exact polarizability: 551.343 99.586 272.407 11.786 -39.005 441.603 Approx polarizability: 844.454 157.775 457.640 48.792-108.626 865.933 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 04:29:40 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.44512671D+01 6.68036317D-01-6.93389407D+00 Polarizability= 5.51343070D+02 9.95864134D+01 2.72407243D+02 1.17862845D+01-3.90048727D+01 4.41602933D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244763 -0.000027644 0.000141230 2 6 0.000100323 0.000035896 0.000167836 3 6 0.000265366 -0.000042448 -0.000147240 4 6 -0.000474735 0.000081936 0.000432438 5 6 0.000758750 -0.000135904 -0.000224548 6 7 -0.000903435 0.000064946 0.000177464 7 1 0.000187365 -0.000037969 -0.000071984 8 1 0.000073782 -0.000003349 -0.000152313 9 1 -0.000075838 -0.000035476 -0.000175990 10 1 0.000168314 -0.000016608 -0.000227170 11 1 -0.000323556 0.000062292 -0.000048316 12 47 -0.000974324 -0.000007346 -0.000503152 13 47 0.000458309 -0.000022404 0.001260462 14 47 -0.000999615 -0.000340763 -0.000062113 15 47 0.000897306 0.000892586 -0.000999794 16 47 -0.001292500 -0.000467744 0.000433191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292500 RMS 0.000483662 Leave Link 716 at Tue Jun 3 04:29:41 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=1 IStep= 2. Leave Link 106 at Tue Jun 3 04:29:41 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 04:29:44 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 04:29:54 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1044.2052964130 hartrees. Leave Link 303 at Tue Jun 3 04:29:55 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 Tue Jun 3 04:29:56 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= 187115 LGW= 187114. 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= -977.304481171406 Grad=1.308D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773044811714D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773048277414D+02 DE=-3.47D-04 ILin= 3 X=4.243D-01 Y=-9.773048951125D+02 DE=-4.14D-04 ILin= 4 X=6.000D-01 Y=-9.773049140913D+02 DE=-4.33D-04 ILin= 5 X=8.485D-01 Y=-9.773047881734D+02 DE=-3.07D-04 An expanding polynomial of degree 5 produced 0.5494 Iteration 2 EE= -977.304917795142 Delta-E= -0.000436623736 Grad=4.901D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.23D-04 Max=3.08D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-04 Max=7.95D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.63D-05 Max=1.53D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.66D-05 Max=7.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.84D-05 Max=5.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-05 Max=3.49D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.39D-06 Max=1.42D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.19D-06 Max=9.88D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.77D-06 Max=4.02D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.75D-07 Max=1.87D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.65D-07 Max=1.43D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.07D-07 Max=6.92D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.99D-08 Max=1.21D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.84D-08 Max=7.36D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.78D-08 Max=4.81D-07 LinEq1: Iter= 15 NonCon= 1 RMS=8.52D-09 Max=2.12D-07 LinEq1: Iter= 16 NonCon= 0 RMS=4.21D-09 Max=7.78D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 50.09 degrees. ILin= 1 X=0.000D+00 Y=-9.773049177951D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773049644010D+02 DE=-4.66D-05 ILin= 3 X=1.414D+00 Y=-9.773049564099D+02 DE=-3.86D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -977.304964401043 Delta-E= -0.000046605901 Grad=2.527D-05 QCNR: CnvC1=2.53D-10 CnvC2=2.53D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.34D-07 Max=1.36D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-07 Max=6.81D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-07 Max=2.98D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.37D-08 Max=1.54D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.13D-08 Max=1.43D-06 LinEq1: Iter= 5 NonCon= 1 RMS=3.24D-08 Max=8.95D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.65D-08 Max=4.79D-07 LinEq1: Iter= 7 NonCon= 1 RMS=9.83D-09 Max=3.74D-07 LinEq1: Iter= 8 NonCon= 1 RMS=5.64D-09 Max=1.05D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-09 Max=6.01D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.66D-09 Max=5.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=7.81D-10 Max=2.08D-08 LinEq1: Iter= 12 NonCon= 1 RMS=5.27D-10 Max=1.44D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.82D-10 Max=3.96D-09 LinEq1: Iter= 14 NonCon= 0 RMS=5.58D-11 Max=1.27D-09 Linear equations converged to 2.527D-10 2.527D-09 after 14 iterations. Angle between quadratic step and gradient= 62.21 degrees. ILin= 1 X=0.000D+00 Y=-9.773049644010D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773049644015D+02 DE=-4.47D-10 Iteration 4 EE= -977.304964401490 Delta-E= -0.000000000447 Grad=2.396D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.304964401 a.u. after 4 cycles Convg = 0.2396D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 04:50:04 2008, MaxMem= 62914560 cpu: 1203.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.79399960D-01 Leave Link 801 at Tue Jun 3 04:50:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 04:50:21 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 04:50:22 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 05:01:33 2008, MaxMem= 62914560 cpu: 668.4 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.545094D+03 2 0.977436D+02 0.271195D+03 3 0.127987D+02 -0.390934D+02 0.445187D+03 Isotropic polarizability for W= 0.000000 420.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 05:11:36 2008, MaxMem= 62914560 cpu: 600.5 (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 -- -14.25793 -10.15542 -10.15332 -10.13177 -10.13090 Alpha occ. eigenvalues -- -10.12640 -3.48112 -3.47986 -3.47525 -3.45974 Alpha occ. eigenvalues -- -3.45384 -2.12242 -2.11996 -2.11894 -2.11765 Alpha occ. eigenvalues -- -2.11735 -2.11680 -2.11526 -2.11319 -2.11202 Alpha occ. eigenvalues -- -2.10033 -2.09674 -2.09633 -2.09465 -2.09071 Alpha occ. eigenvalues -- -2.09071 -0.86976 -0.72570 -0.68782 -0.55350 Alpha occ. eigenvalues -- -0.54975 -0.44929 -0.40206 -0.39536 -0.35750 Alpha occ. eigenvalues -- -0.32179 -0.31831 -0.28878 -0.24941 -0.23694 Alpha occ. eigenvalues -- -0.22810 -0.22687 -0.21528 -0.21314 -0.21284 Alpha occ. eigenvalues -- -0.20884 -0.20803 -0.20308 -0.20172 -0.19893 Alpha occ. eigenvalues -- -0.19847 -0.19609 -0.19559 -0.19459 -0.19031 Alpha occ. eigenvalues -- -0.18371 -0.18359 -0.18015 -0.17874 -0.17779 Alpha occ. eigenvalues -- -0.17776 -0.17426 -0.17308 -0.17245 -0.17037 Alpha occ. eigenvalues -- -0.16593 -0.12107 -0.07050 -0.05586 Alpha virt. eigenvalues -- 0.02354 0.03969 0.04717 0.05711 0.06438 Alpha virt. eigenvalues -- 0.07943 0.08305 0.08583 0.09102 0.09962 Alpha virt. eigenvalues -- 0.10789 0.11584 0.12609 0.12869 0.14037 Alpha virt. eigenvalues -- 0.14240 0.14602 0.14901 0.16169 0.18259 Alpha virt. eigenvalues -- 0.18504 0.19402 0.20255 0.20665 0.20959 Alpha virt. eigenvalues -- 0.21310 0.22385 0.22866 0.23533 0.24747 Alpha virt. eigenvalues -- 0.25086 0.25556 0.26182 0.27360 0.28207 Alpha virt. eigenvalues -- 0.28956 0.30313 0.31468 0.32591 0.33025 Alpha virt. eigenvalues -- 0.37088 0.37450 0.37967 0.39969 0.40629 Alpha virt. eigenvalues -- 0.43127 0.43563 0.45164 0.45468 0.47598 Alpha virt. eigenvalues -- 0.49781 0.50246 0.52217 0.53021 0.53735 Alpha virt. eigenvalues -- 0.55825 0.57137 0.61396 0.63052 0.64294 Alpha virt. eigenvalues -- 0.64480 0.65080 0.67676 0.68842 0.69276 Alpha virt. eigenvalues -- 0.71328 0.72000 0.72397 0.73148 0.73381 Alpha virt. eigenvalues -- 0.73637 0.74165 0.75960 0.76146 0.77974 Alpha virt. eigenvalues -- 0.78756 0.79351 0.79772 0.80896 0.83646 Alpha virt. eigenvalues -- 0.84849 0.86495 0.91014 0.91929 0.94975 Alpha virt. eigenvalues -- 0.95607 0.97511 0.97988 0.99418 1.04137 Alpha virt. eigenvalues -- 1.15284 1.16275 1.17040 1.19981 1.23301 Alpha virt. eigenvalues -- 1.27341 1.30163 1.35844 1.47983 1.54707 Alpha virt. eigenvalues -- 1.72215 1.77932 1.87108 2.00180 2.15202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454441 0.388898 -0.088120 -0.040784 -0.231811 0.519485 2 C 0.388898 5.162279 0.520606 -0.044209 -0.037186 -0.044515 3 C -0.088120 0.520606 5.036351 0.522079 -0.097921 -0.040905 4 C -0.040784 -0.044209 0.522079 5.195565 0.401907 -0.045723 5 C -0.231811 -0.037186 -0.097921 0.401907 5.433014 0.527630 6 N 0.519485 -0.044515 -0.040905 -0.045723 0.527630 6.181902 7 H 0.003642 -0.022206 0.315590 -0.029912 0.003307 -0.000338 8 H 0.333777 -0.058119 0.003789 -0.001744 0.008175 -0.034038 9 H -0.017231 0.292058 -0.014239 0.005388 0.001644 0.003583 10 H 0.001803 0.004930 -0.011778 0.292922 -0.016413 0.003744 11 H 0.008637 -0.001892 0.003861 -0.059146 0.331110 -0.033435 12 Ag 0.000878 -0.000390 -0.010608 0.001523 -0.000201 0.000136 13 Ag -0.004160 0.003929 -0.006071 -0.000982 -0.001232 -0.000814 14 Ag 0.002023 -0.005879 -0.001028 0.000302 0.000291 0.000070 15 Ag 0.000398 -0.000886 -0.000667 -0.000131 -0.000046 -0.000012 16 Ag 0.000002 -0.000044 0.000006 0.000003 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003642 0.333777 -0.017231 0.001803 0.008637 0.000878 2 C -0.022206 -0.058119 0.292058 0.004930 -0.001892 -0.000390 3 C 0.315590 0.003789 -0.014239 -0.011778 0.003861 -0.010608 4 C -0.029912 -0.001744 0.005388 0.292922 -0.059146 0.001523 5 C 0.003307 0.008175 0.001644 -0.016413 0.331110 -0.000201 6 N -0.000338 -0.034038 0.003583 0.003744 -0.033435 0.000136 7 H 0.442359 -0.000080 -0.002554 -0.001783 -0.000077 0.011738 8 H -0.000080 0.516050 0.003578 0.000007 0.000031 0.000028 9 H -0.002554 0.003578 0.475513 -0.000079 0.000006 0.000487 10 H -0.001783 0.000007 -0.000079 0.499778 0.004046 0.002314 11 H -0.000077 0.000031 0.000006 0.004046 0.526975 0.000174 12 Ag 0.011738 0.000028 0.000487 0.002314 0.000174 18.948197 13 Ag 0.012235 -0.000842 0.000336 -0.000127 -0.000278 0.234363 14 Ag -0.001070 0.002001 0.012684 0.000181 0.000068 0.020238 15 Ag 0.000466 0.000073 -0.000231 0.000041 0.000003 0.022355 16 Ag 0.000005 0.000001 0.000048 0.000000 0.000000 0.001096 13 14 15 16 1 C -0.004160 0.002023 0.000398 0.000002 2 C 0.003929 -0.005879 -0.000886 -0.000044 3 C -0.006071 -0.001028 -0.000667 0.000006 4 C -0.000982 0.000302 -0.000131 0.000003 5 C -0.001232 0.000291 -0.000046 0.000000 6 N -0.000814 0.000070 -0.000012 0.000000 7 H 0.012235 -0.001070 0.000466 0.000005 8 H -0.000842 0.002001 0.000073 0.000001 9 H 0.000336 0.012684 -0.000231 0.000048 10 H -0.000127 0.000181 0.000041 0.000000 11 H -0.000278 0.000068 0.000003 0.000000 12 Ag 0.234363 0.020238 0.022355 0.001096 13 Ag 18.754904 0.121348 0.065815 0.029138 14 Ag 0.121348 18.894409 0.127720 0.018564 15 Ag 0.065815 0.127720 18.733049 0.244907 16 Ag 0.029138 0.018564 0.244907 18.880654 Mulliken atomic charges: 1 1 C -0.331879 2 C -0.157373 3 C -0.130944 4 C -0.197058 5 C -0.322269 6 N -0.036769 7 H 0.268678 8 H 0.227314 9 H 0.239011 10 H 0.220414 11 H 0.219919 12 Ag -0.232328 13 Ag -0.207562 14 Ag -0.191921 15 Ag -0.192853 16 Ag -0.174379 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.104565 2 C 0.081638 3 C 0.137734 4 C 0.023357 5 C -0.102350 6 N -0.036769 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.232328 13 Ag -0.207562 14 Ag -0.191921 15 Ag -0.192853 16 Ag -0.174379 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.140369 2 C -0.097948 3 C 0.070284 4 C -0.125446 5 C 0.141199 6 N -0.380354 7 H 0.064636 8 H 0.028754 9 H 0.059120 10 H 0.055777 11 H 0.006003 12 Ag -0.442969 13 Ag 0.177857 14 Ag -0.454718 15 Ag 0.143439 16 Ag -0.386002 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169123 2 C -0.038828 3 C 0.134920 4 C -0.069669 5 C 0.147202 6 N -0.380354 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.442969 13 Ag 0.177857 14 Ag -0.454718 15 Ag 0.143439 16 Ag -0.386002 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29843.3233 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 33.6333 Y= -0.0758 Z= -17.4968 Tot= 37.9123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -435.7224 YY= -152.9873 ZZ= -232.3510 XY= -8.6275 XZ= 141.1087 YZ= -2.2179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.0355 YY= 120.6996 ZZ= 41.3359 XY= -8.6275 XZ= 141.1087 YZ= -2.2179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5467.4362 YYY= 27.8791 ZZZ= -1855.3179 XYY= 956.3823 XXY= 168.8589 XXZ= -1649.7476 XZZ= 1540.8120 YZZ= -8.2087 YYZ= -492.9639 XYZ= -42.9240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-70716.8281 YYYY= -897.7370 ZZZZ=-14599.1902 XXXY= -2783.2414 XXXZ= 20742.1545 YYYX= -683.2942 YYYZ= 108.7120 ZZZX= 12843.3235 ZZZY= -32.0441 XXYY= -7831.4374 XXZZ=-14416.5602 YYZZ= -2293.1395 XXYZ= 788.0516 YYXZ= 3441.5858 ZZXY= -364.0425 N-N= 1.044205296413D+03 E-N=-4.247321263437D+03 KE= 5.166016757709D+02 Exact polarizability: 545.094 97.744 271.195 12.799 -39.093 445.187 Approx polarizability: 846.279 163.061 461.347 38.130-114.525 871.704 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 05:11:38 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.32323487D+01-2.98314035D-02-6.88378318D+00 Polarizability= 5.45093538D+02 9.77435744D+01 2.71194667D+02 1.27986900D+01-3.90933682D+01 4.45187489D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057786 0.000147624 -0.000050299 2 6 -0.000028210 0.000114602 0.000039790 3 6 0.000036120 0.000066190 -0.000052793 4 6 -0.000031325 0.000218373 0.000019234 5 6 0.000087411 0.000164593 -0.000058778 6 7 -0.000019339 0.000504410 0.000026369 7 1 0.000004111 -0.000141553 -0.000014761 8 1 -0.000014593 -0.000236499 0.000030603 9 1 -0.000028215 -0.000187364 -0.000004267 10 1 0.000000330 -0.000271854 0.000022457 11 1 -0.000052627 -0.000243985 0.000005601 12 47 0.000077212 0.000465060 0.000148753 13 47 -0.000110451 0.000350303 -0.000181605 14 47 0.000320209 0.000413665 -0.000262895 15 47 -0.000672813 -0.000124016 0.000508308 16 47 0.000374395 0.000650176 -0.000176362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672813 RMS 0.000238041 Leave Link 716 at Tue Jun 3 05:11:41 2008, MaxMem= 62914560 cpu: 0.8 (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 Tue Jun 3 05:11:41 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 05:11:44 2008, MaxMem= 62914560 cpu: 1.6 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 05:11:54 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1044.2831399145 hartrees. Leave Link 303 at Tue Jun 3 05:11:55 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 Tue Jun 3 05:11:56 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= 187115 LGW= 187114. 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= -977.306301989948 Grad=1.308D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773063019899D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773066493882D+02 DE=-3.47D-04 ILin= 3 X=4.243D-01 Y=-9.773067167001D+02 DE=-4.15D-04 ILin= 4 X=6.000D-01 Y=-9.773067353535D+02 DE=-4.33D-04 ILin= 5 X=8.485D-01 Y=-9.773066087870D+02 DE=-3.07D-04 An expanding polynomial of degree 5 produced 0.5487 Iteration 2 EE= -977.306739172756 Delta-E= -0.000437182808 Grad=4.887D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.23D-04 Max=3.33D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-04 Max=7.93D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-05 Max=1.44D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.67D-05 Max=7.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.86D-05 Max=6.08D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.13D-05 Max=3.51D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.36D-06 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-06 Max=9.88D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-06 Max=3.79D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.17D-07 Max=1.77D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.78D-07 Max=1.69D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.95D-07 Max=6.92D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.38D-08 Max=1.37D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.46D-08 Max=7.35D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-08 Max=4.94D-07 LinEq1: Iter= 15 NonCon= 1 RMS=7.81D-09 Max=1.82D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.51D-09 Max=8.08D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 50.18 degrees. ILin= 1 X=0.000D+00 Y=-9.773067391728D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773067859144D+02 DE=-4.67D-05 ILin= 3 X=1.414D+00 Y=-9.773067778722D+02 DE=-3.87D-05 An expanding polynomial of degree 3 produced 0.9996 Iteration 3 EE= -977.306785914434 Delta-E= -0.000046741678 Grad=2.546D-05 QCNR: CnvC1=2.55D-10 CnvC2=2.55D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.51D-07 Max=1.35D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-07 Max=7.98D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.22D-07 Max=4.07D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.86D-08 Max=1.57D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.20D-08 Max=9.68D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-08 Max=1.03D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.86D-08 Max=5.84D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-08 Max=3.81D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.20D-09 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.39D-09 Max=5.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-09 Max=5.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=7.93D-10 Max=1.66D-08 LinEq1: Iter= 12 NonCon= 1 RMS=5.56D-10 Max=1.47D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.85D-10 Max=3.63D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.62D-11 Max=7.23D-10 Linear equations converged to 2.546D-10 2.546D-09 after 14 iterations. Angle between quadratic step and gradient= 61.70 degrees. ILin= 1 X=0.000D+00 Y=-9.773067859144D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773067859149D+02 DE=-4.64D-10 Iteration 4 EE= -977.306785914898 Delta-E= -0.000000000464 Grad=2.428D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.306785915 a.u. after 4 cycles Convg = 0.2428D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 05:31:59 2008, MaxMem= 62914560 cpu: 1197.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.81569659D-01 Leave Link 801 at Tue Jun 3 05:31:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 05:32:15 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 05:32:16 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 05:43:27 2008, MaxMem= 62914560 cpu: 667.7 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.546402D+03 2 0.994396D+02 0.272381D+03 3 0.127952D+02 -0.391284D+02 0.438166D+03 Isotropic polarizability for W= 0.000000 418.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 05:53:33 2008, MaxMem= 62914560 cpu: 602.9 (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 -- -14.26112 -10.15852 -10.15635 -10.13408 -10.13348 Alpha occ. eigenvalues -- -10.12908 -3.48159 -3.47883 -3.47809 -3.45798 Alpha occ. eigenvalues -- -3.45716 -2.12275 -2.12022 -2.11874 -2.11786 Alpha occ. eigenvalues -- -2.11766 -2.11679 -2.11596 -2.11569 -2.11497 Alpha occ. eigenvalues -- -2.09858 -2.09796 -2.09499 -2.09457 -2.09392 Alpha occ. eigenvalues -- -2.09391 -0.87281 -0.72828 -0.69072 -0.55638 Alpha occ. eigenvalues -- -0.55244 -0.45199 -0.40487 -0.39811 -0.36041 Alpha occ. eigenvalues -- -0.32409 -0.32128 -0.29159 -0.24994 -0.23763 Alpha occ. eigenvalues -- -0.22889 -0.22735 -0.21606 -0.21393 -0.21343 Alpha occ. eigenvalues -- -0.21071 -0.20921 -0.20391 -0.20255 -0.19937 Alpha occ. eigenvalues -- -0.19899 -0.19779 -0.19637 -0.19579 -0.19318 Alpha occ. eigenvalues -- -0.18201 -0.18192 -0.18110 -0.18100 -0.18037 Alpha occ. eigenvalues -- -0.17786 -0.17588 -0.17544 -0.17390 -0.17211 Alpha occ. eigenvalues -- -0.16742 -0.12135 -0.07135 -0.05724 Alpha virt. eigenvalues -- 0.02433 0.03797 0.04449 0.05429 0.06488 Alpha virt. eigenvalues -- 0.07950 0.08146 0.08463 0.08985 0.09870 Alpha virt. eigenvalues -- 0.10389 0.11738 0.12657 0.13123 0.13728 Alpha virt. eigenvalues -- 0.14328 0.14436 0.14718 0.16164 0.18351 Alpha virt. eigenvalues -- 0.18674 0.19439 0.20082 0.20587 0.20877 Alpha virt. eigenvalues -- 0.21135 0.22336 0.22658 0.23308 0.24394 Alpha virt. eigenvalues -- 0.25182 0.25303 0.25924 0.27139 0.28043 Alpha virt. eigenvalues -- 0.28930 0.30159 0.31259 0.32437 0.32835 Alpha virt. eigenvalues -- 0.36790 0.37259 0.37788 0.39847 0.40461 Alpha virt. eigenvalues -- 0.42841 0.43432 0.44904 0.45258 0.47337 Alpha virt. eigenvalues -- 0.49522 0.49971 0.51956 0.52868 0.53443 Alpha virt. eigenvalues -- 0.55677 0.56857 0.61336 0.62963 0.64197 Alpha virt. eigenvalues -- 0.64347 0.64874 0.67489 0.68712 0.69182 Alpha virt. eigenvalues -- 0.71121 0.71844 0.72266 0.72960 0.73236 Alpha virt. eigenvalues -- 0.73539 0.73884 0.75768 0.75998 0.77844 Alpha virt. eigenvalues -- 0.78534 0.79059 0.79588 0.80847 0.83526 Alpha virt. eigenvalues -- 0.84797 0.86370 0.90975 0.91763 0.94950 Alpha virt. eigenvalues -- 0.95614 0.97448 0.97641 0.99300 1.04097 Alpha virt. eigenvalues -- 1.14962 1.16179 1.16749 1.19760 1.23077 Alpha virt. eigenvalues -- 1.27046 1.29891 1.35689 1.47705 1.54482 Alpha virt. eigenvalues -- 1.72148 1.77815 1.86916 2.00156 2.15038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454541 0.389441 -0.088158 -0.040678 -0.231997 0.519879 2 C 0.389441 5.161575 0.519895 -0.043971 -0.037231 -0.044960 3 C -0.088158 0.519895 5.037578 0.521749 -0.097924 -0.040813 4 C -0.040678 -0.043971 0.521749 5.194532 0.402283 -0.046210 5 C -0.231997 -0.037231 -0.097924 0.402283 5.434043 0.527950 6 N 0.519879 -0.044960 -0.040813 -0.046210 0.527950 6.184368 7 H 0.003657 -0.022016 0.315197 -0.029691 0.003321 -0.000336 8 H 0.333563 -0.057732 0.003835 -0.001742 0.008104 -0.034106 9 H -0.017465 0.292132 -0.014009 0.005400 0.001630 0.003594 10 H 0.001785 0.004956 -0.011537 0.293050 -0.016684 0.003755 11 H 0.008569 -0.001891 0.003912 -0.058841 0.330706 -0.033562 12 Ag 0.000842 -0.000055 -0.011667 0.001543 -0.000208 0.000134 13 Ag -0.004094 0.004011 -0.006573 -0.000949 -0.001208 -0.000809 14 Ag 0.001982 -0.005971 -0.000650 0.000259 0.000267 0.000071 15 Ag 0.000392 -0.001037 -0.000648 -0.000117 -0.000047 -0.000013 16 Ag 0.000002 -0.000061 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.003657 0.333563 -0.017465 0.001785 0.008569 0.000842 2 C -0.022016 -0.057732 0.292132 0.004956 -0.001891 -0.000055 3 C 0.315197 0.003835 -0.014009 -0.011537 0.003912 -0.011667 4 C -0.029691 -0.001742 0.005400 0.293050 -0.058841 0.001543 5 C 0.003321 0.008104 0.001630 -0.016684 0.330706 -0.000208 6 N -0.000336 -0.034106 0.003594 0.003755 -0.033562 0.000134 7 H 0.439052 -0.000079 -0.002535 -0.001769 -0.000076 0.012263 8 H -0.000079 0.517078 0.003567 0.000007 0.000029 0.000026 9 H -0.002535 0.003567 0.475355 -0.000079 0.000006 0.000473 10 H -0.001769 0.000007 -0.000079 0.498811 0.004051 0.002314 11 H -0.000076 0.000029 0.000006 0.004051 0.528971 0.000175 12 Ag 0.012263 0.000026 0.000473 0.002314 0.000175 18.956218 13 Ag 0.012192 -0.000780 0.000459 -0.000089 -0.000268 0.233516 14 Ag -0.001059 0.001922 0.012421 0.000173 0.000062 0.016697 15 Ag 0.000511 0.000068 -0.000121 0.000039 0.000003 0.021258 16 Ag 0.000007 0.000001 0.000061 0.000000 0.000000 0.000994 13 14 15 16 1 C -0.004094 0.001982 0.000392 0.000002 2 C 0.004011 -0.005971 -0.001037 -0.000061 3 C -0.006573 -0.000650 -0.000648 0.000013 4 C -0.000949 0.000259 -0.000117 0.000003 5 C -0.001208 0.000267 -0.000047 -0.000001 6 N -0.000809 0.000071 -0.000013 0.000000 7 H 0.012192 -0.001059 0.000511 0.000007 8 H -0.000780 0.001922 0.000068 0.000001 9 H 0.000459 0.012421 -0.000121 0.000061 10 H -0.000089 0.000173 0.000039 0.000000 11 H -0.000268 0.000062 0.000003 0.000000 12 Ag 0.233516 0.016697 0.021258 0.000994 13 Ag 18.739794 0.111415 0.067278 0.031474 14 Ag 0.111415 18.874458 0.133859 0.018905 15 Ag 0.067278 0.133859 18.753476 0.247734 16 Ag 0.031474 0.018905 0.247734 18.891504 Mulliken atomic charges: 1 1 C -0.332261 2 C -0.157086 3 C -0.130200 4 C -0.196620 5 C -0.323007 6 N -0.038942 7 H 0.271361 8 H 0.226239 9 H 0.239111 10 H 0.221219 11 H 0.218154 12 Ag -0.234523 13 Ag -0.185366 14 Ag -0.164811 15 Ag -0.222634 16 Ag -0.190636 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106021 2 C 0.082025 3 C 0.141161 4 C 0.024599 5 C -0.104852 6 N -0.038942 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.234523 13 Ag -0.185366 14 Ag -0.164811 15 Ag -0.222634 16 Ag -0.190636 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.079542 2 C -0.099080 3 C 0.069600 4 C -0.125059 5 C 0.141109 6 N -0.383489 7 H 0.069099 8 H 0.027685 9 H 0.061918 10 H 0.056948 11 H 0.004114 12 Ag -0.361681 13 Ag 0.157628 14 Ag -0.413634 15 Ag 0.183019 16 Ag -0.467719 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.107227 2 C -0.037162 3 C 0.138699 4 C -0.068112 5 C 0.145223 6 N -0.383489 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.361681 13 Ag 0.157628 14 Ag -0.413634 15 Ag 0.183019 16 Ag -0.467719 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29858.1782 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 34.5761 Y= 2.5277 Z= -17.8702 Tot= 39.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -452.9889 YY= -154.0871 ZZ= -233.9651 XY= -28.9033 XZ= 148.9739 YZ= 7.7689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.6418 YY= 126.2599 ZZ= 46.3819 XY= -28.9033 XZ= 148.9739 YZ= 7.7689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5713.6513 YYY= 48.9984 ZZZ= -1861.1764 XYY= 978.8318 XXY= 357.1741 XXZ= -1758.8570 XZZ= 1581.0749 YZZ= 43.4298 YYZ= -500.1984 XYZ= -123.4803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-73973.6836 YYYY= -922.2307 ZZZZ=-14605.7881 XXXY= -4697.7196 XXXZ= 22132.7123 YYYX= -871.5421 YYYZ= 196.2208 ZZZX= 13056.9421 ZZZY= 261.3955 XXYY= -8149.4651 XXZZ=-14987.3627 YYZZ= -2325.2299 XXYZ= 1554.8706 YYXZ= 3567.9980 ZZXY= -770.0836 N-N= 1.044283139915D+03 E-N=-4.247287344458D+03 KE= 5.166008296092D+02 Exact polarizability: 546.402 99.440 272.381 12.795 -39.128 438.166 Approx polarizability: 838.878 158.235 458.402 44.353-109.423 855.083 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 05:53:34 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.36032822D+01 9.94475372D-01-7.03066943D+00 Polarizability= 5.46401700D+02 9.94395692D+01 2.72380557D+02 1.27951703D+01-3.91284317D+01 4.38165965D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054508 -0.000154221 0.000045145 2 6 0.000020509 -0.000114017 -0.000040077 3 6 -0.000032398 -0.000067626 0.000046001 4 6 0.000033380 -0.000216795 -0.000023219 5 6 -0.000082870 -0.000163571 0.000069671 6 7 0.000006890 -0.000511252 -0.000032986 7 1 0.000000847 0.000143133 0.000010093 8 1 0.000008843 0.000234983 -0.000032716 9 1 0.000030817 0.000187874 0.000004402 10 1 0.000001339 0.000271861 -0.000024859 11 1 0.000052166 0.000240443 -0.000012427 12 47 -0.000385267 -0.000436766 -0.000125372 13 47 0.000093771 -0.000352502 0.000196933 14 47 -0.000336812 -0.000350476 0.000234883 15 47 0.000711341 0.000157809 -0.000520307 16 47 -0.000398783 -0.000758605 0.000204836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758605 RMS 0.000251906 Leave Link 716 at Tue Jun 3 05:53:35 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 Tue Jun 3 05:53:36 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 05:53:39 2008, MaxMem= 62914560 cpu: 1.5 (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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 05:53:49 2008, MaxMem= 62914560 cpu: 9.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1045.7335552151 hartrees. Leave Link 303 at Tue Jun 3 05:53:50 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 Tue Jun 3 05:53:51 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= 187115 LGW= 187114. 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= -977.318538788355 Grad=1.599D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.773185387884D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.773191273028D+02 DE=-5.89D-04 ILin= 3 X=4.243D-01 Y=-9.773192140415D+02 DE=-6.75D-04 ILin= 4 X=6.000D-01 Y=-9.773191801445D+02 DE=-6.41D-04 An expanding polynomial of degree 4 produced 0.4796 Iteration 2 EE= -977.319223132163 Delta-E= -0.000684343809 Grad=8.460D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.78D-04 Max=4.68D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.26D-04 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.78D-05 Max=1.10D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.32D-05 Max=1.00D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.98D-05 Max=1.01D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-05 Max=5.69D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.05D-05 Max=2.91D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=1.09D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-06 Max=4.68D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-06 Max=2.66D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.00D-07 Max=1.37D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-07 Max=9.70D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.13D-07 Max=1.61D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.03D-08 Max=1.22D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.70D-08 Max=7.40D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.40D-08 Max=3.16D-07 LinEq1: Iter= 16 NonCon= 1 RMS=4.21D-09 Max=1.32D-07 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-09 Max=3.97D-08 Linear equations converged to 1.204D-08 1.204D-07 after 17 iterations. Angle between quadratic step and gradient= 55.89 degrees. ILin= 1 X=0.000D+00 Y=-9.773192231322D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773193246722D+02 DE=-1.02D-04 ILin= 3 X=1.414D+00 Y=-9.773193072907D+02 DE=-8.42D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -977.319324672209 Delta-E= -0.000101540045 Grad=3.984D-05 QCNR: CnvC1=3.98D-10 CnvC2=3.98D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.79D-07 Max=4.34D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.05D-07 Max=1.09D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.54D-07 Max=9.32D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-07 Max=4.66D-06 LinEq1: Iter= 4 NonCon= 1 RMS=9.01D-08 Max=1.47D-06 LinEq1: Iter= 5 NonCon= 1 RMS=7.90D-08 Max=2.02D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.53D-08 Max=1.36D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.80D-08 Max=5.89D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=2.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.85D-09 Max=7.23D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.91D-09 Max=9.76D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-09 Max=3.31D-08 LinEq1: Iter= 12 NonCon= 1 RMS=8.29D-10 Max=1.95D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.20D-10 Max=7.85D-09 LinEq1: Iter= 14 NonCon= 0 RMS=9.70D-11 Max=1.49D-09 Linear equations converged to 3.984D-10 3.984D-09 after 14 iterations. Angle between quadratic step and gradient= 53.22 degrees. ILin= 1 X=0.000D+00 Y=-9.773193246722D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.773193246743D+02 DE=-2.08D-09 Iteration 4 EE= -977.319324674284 Delta-E= -0.000000002075 Grad=5.157D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.319324674 a.u. after 4 cycles Convg = 0.5157D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 06:13:59 2008, MaxMem= 62914560 cpu: 1203.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.82498937D-01 Leave Link 801 at Tue Jun 3 06:14:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 06:14:16 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 06:14:17 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 06:25:27 2008, MaxMem= 62914560 cpu: 667.4 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 7.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.547408D+03 2 0.982541D+02 0.271401D+03 3 0.141025D+02 -0.356849D+02 0.440283D+03 Isotropic polarizability for W= 0.000000 419.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 06:35:45 2008, MaxMem= 62914560 cpu: 615.4 (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 -- -14.26471 -10.16319 -10.15995 -10.14063 -10.13966 Alpha occ. eigenvalues -- -10.13437 -3.49515 -3.49415 -3.49054 -3.47396 Alpha occ. eigenvalues -- -3.46905 -2.13657 -2.13420 -2.13322 -2.13196 Alpha occ. eigenvalues -- -2.13147 -2.13107 -2.13039 -2.12852 -2.12737 Alpha occ. eigenvalues -- -2.11456 -2.11088 -2.11049 -2.10986 -2.10581 Alpha occ. eigenvalues -- -2.10581 -0.87695 -0.73401 -0.69547 -0.56120 Alpha occ. eigenvalues -- -0.55782 -0.45730 -0.40990 -0.40358 -0.36524 Alpha occ. eigenvalues -- -0.33046 -0.32566 -0.29668 -0.26378 -0.25139 Alpha occ. eigenvalues -- -0.24276 -0.24125 -0.22980 -0.22790 -0.22733 Alpha occ. eigenvalues -- -0.22338 -0.21752 -0.21634 -0.21603 -0.21324 Alpha occ. eigenvalues -- -0.21297 -0.21115 -0.21021 -0.20947 -0.19798 Alpha occ. eigenvalues -- -0.19783 -0.19772 -0.19471 -0.19316 -0.19283 Alpha occ. eigenvalues -- -0.19263 -0.18859 -0.18814 -0.18536 -0.18080 Alpha occ. eigenvalues -- -0.17863 -0.13480 -0.08587 -0.07093 Alpha virt. eigenvalues -- 0.01157 0.02329 0.03930 0.04891 0.05176 Alpha virt. eigenvalues -- 0.06286 0.06789 0.07220 0.07393 0.08460 Alpha virt. eigenvalues -- 0.08664 0.10748 0.11363 0.11748 0.12233 Alpha virt. eigenvalues -- 0.12858 0.13165 0.13464 0.14993 0.16900 Alpha virt. eigenvalues -- 0.17213 0.18064 0.19043 0.19502 0.19658 Alpha virt. eigenvalues -- 0.19881 0.20998 0.21388 0.22505 0.23594 Alpha virt. eigenvalues -- 0.23819 0.24671 0.25062 0.26298 0.27046 Alpha virt. eigenvalues -- 0.27797 0.29367 0.30453 0.31439 0.32070 Alpha virt. eigenvalues -- 0.36293 0.36551 0.37100 0.38795 0.39710 Alpha virt. eigenvalues -- 0.42208 0.42473 0.44240 0.44557 0.46758 Alpha virt. eigenvalues -- 0.48929 0.49412 0.51444 0.52127 0.52903 Alpha virt. eigenvalues -- 0.54663 0.56364 0.60000 0.61914 0.62883 Alpha virt. eigenvalues -- 0.63182 0.64133 0.66373 0.67432 0.67785 Alpha virt. eigenvalues -- 0.69880 0.70912 0.70966 0.71778 0.72218 Alpha virt. eigenvalues -- 0.72479 0.73523 0.74629 0.75241 0.76624 Alpha virt. eigenvalues -- 0.77722 0.78506 0.78641 0.79571 0.82183 Alpha virt. eigenvalues -- 0.83436 0.84976 0.89640 0.90400 0.93570 Alpha virt. eigenvalues -- 0.94307 0.96099 0.97208 0.98170 1.02752 Alpha virt. eigenvalues -- 1.14475 1.14910 1.16423 1.18991 1.22441 Alpha virt. eigenvalues -- 1.26457 1.29433 1.34822 1.47192 1.53824 Alpha virt. eigenvalues -- 1.71350 1.76997 1.85557 1.98778 2.13547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448488 0.388874 -0.087664 -0.040696 -0.231561 0.518553 2 C 0.388874 5.159412 0.521347 -0.044845 -0.037598 -0.043173 3 C -0.087664 0.521347 5.035214 0.523061 -0.098487 -0.040770 4 C -0.040696 -0.044845 0.523061 5.203009 0.399410 -0.044938 5 C -0.231561 -0.037598 -0.098487 0.399410 5.435817 0.526941 6 N 0.518553 -0.043173 -0.040770 -0.044938 0.526941 6.175239 7 H 0.003610 -0.022282 0.315782 -0.030157 0.003266 -0.000337 8 H 0.335381 -0.058563 0.003742 -0.001731 0.008274 -0.033590 9 H -0.016857 0.292878 -0.015015 0.005398 0.001684 0.003555 10 H 0.001832 0.004901 -0.011523 0.290873 -0.016189 0.003741 11 H 0.008949 -0.001941 0.003781 -0.060639 0.330813 -0.033261 12 Ag 0.000912 -0.000795 -0.008842 0.001479 -0.000172 0.000137 13 Ag -0.004265 0.004378 -0.006542 -0.000914 -0.001270 -0.000792 14 Ag 0.002106 -0.005475 -0.000780 0.000244 0.000303 0.000073 15 Ag 0.000394 -0.000780 -0.000759 -0.000130 -0.000046 -0.000013 16 Ag 0.000003 -0.000056 0.000008 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.003610 0.335381 -0.016857 0.001832 0.008949 0.000912 2 C -0.022282 -0.058563 0.292878 0.004901 -0.001941 -0.000795 3 C 0.315782 0.003742 -0.015015 -0.011523 0.003781 -0.008842 4 C -0.030157 -0.001731 0.005398 0.290873 -0.060639 0.001479 5 C 0.003266 0.008274 0.001684 -0.016189 0.330813 -0.000172 6 N -0.000337 -0.033590 0.003555 0.003741 -0.033261 0.000137 7 H 0.447648 -0.000080 -0.002555 -0.001780 -0.000079 0.011107 8 H -0.000080 0.507639 0.003459 0.000007 0.000036 0.000023 9 H -0.002555 0.003459 0.478366 -0.000081 0.000006 0.000457 10 H -0.001780 0.000007 -0.000081 0.506470 0.004200 0.002399 11 H -0.000079 0.000036 0.000006 0.004200 0.528820 0.000170 12 Ag 0.011107 0.000023 0.000457 0.002399 0.000170 18.962777 13 Ag 0.012141 -0.000834 0.000447 -0.000115 -0.000280 0.235184 14 Ag -0.001123 0.001877 0.012113 0.000186 0.000067 0.018365 15 Ag 0.000502 0.000070 -0.000303 0.000042 0.000003 0.023441 16 Ag 0.000007 0.000001 0.000056 0.000000 0.000000 0.001118 13 14 15 16 1 C -0.004265 0.002106 0.000394 0.000003 2 C 0.004378 -0.005475 -0.000780 -0.000056 3 C -0.006542 -0.000780 -0.000759 0.000008 4 C -0.000914 0.000244 -0.000130 0.000003 5 C -0.001270 0.000303 -0.000046 -0.000001 6 N -0.000792 0.000073 -0.000013 0.000000 7 H 0.012141 -0.001123 0.000502 0.000007 8 H -0.000834 0.001877 0.000070 0.000001 9 H 0.000447 0.012113 -0.000303 0.000056 10 H -0.000115 0.000186 0.000042 0.000000 11 H -0.000280 0.000067 0.000003 0.000000 12 Ag 0.235184 0.018365 0.023441 0.001118 13 Ag 18.758630 0.115807 0.067725 0.031447 14 Ag 0.115807 18.856566 0.125427 0.016628 15 Ag 0.067725 0.125427 18.743602 0.246481 16 Ag 0.031447 0.016628 0.246481 18.898291 Mulliken atomic charges: 1 1 C -0.328057 2 C -0.156284 3 C -0.132553 4 C -0.199426 5 C -0.321184 6 N -0.031364 7 H 0.264331 8 H 0.234289 9 H 0.236394 10 H 0.215036 11 H 0.219354 12 Ag -0.247761 13 Ag -0.210748 14 Ag -0.142384 15 Ag -0.205655 16 Ag -0.193987 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.093768 2 C 0.080110 3 C 0.131777 4 C 0.015610 5 C -0.101830 6 N -0.031364 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.247761 13 Ag -0.210748 14 Ag -0.142384 15 Ag -0.205655 16 Ag -0.193987 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.143774 2 C -0.100236 3 C 0.074025 4 C -0.129454 5 C 0.142679 6 N -0.373439 7 H 0.058586 8 H 0.034471 9 H 0.058043 10 H 0.051510 11 H 0.005786 12 Ag -0.484881 13 Ag 0.180974 14 Ag -0.378521 15 Ag 0.171927 16 Ag -0.455245 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178246 2 C -0.042193 3 C 0.132612 4 C -0.077943 5 C 0.148465 6 N -0.373439 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.484881 13 Ag 0.180974 14 Ag -0.378521 15 Ag 0.171927 16 Ag -0.455245 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29862.5189 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 34.0384 Y= 1.4030 Z= -19.7970 Tot= 39.4018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -445.2285 YY= -153.6124 ZZ= -248.0385 XY= -21.0856 XZ= 158.2213 YZ= 2.9356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.9354 YY= 128.6807 ZZ= 34.2546 XY= -21.0856 XZ= 158.2213 YZ= 2.9356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5625.5231 YYY= 39.9206 ZZZ= -1968.2931 XYY= 968.6281 XXY= 288.2636 XXZ= -1815.2515 XZZ= 1656.2124 YZZ= 17.6335 YYZ= -502.4068 XYZ= -91.2220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-73011.6145 YYYY= -910.6145 ZZZZ=-15418.0281 XXXY= -4014.0439 XXXZ= 22542.4816 YYYX= -794.6522 YYYZ= 155.7748 ZZZX= 13637.2325 ZZZY= 105.4686 XXYY= -8009.6351 XXZZ=-15492.2454 YYZZ= -2352.2633 XXYZ= 1291.8323 YYXZ= 3550.0888 ZZXY= -618.1799 N-N= 1.045733555215D+03 E-N=-4.248677269864D+03 KE= 5.166010989230D+02 Exact polarizability: 547.408 98.254 271.401 14.102 -35.685 440.283 Approx polarizability: 836.816 156.849 456.186 42.752-104.494 847.863 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 06:35:47 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.33917272D+01 5.51969124D-01-7.78875138D+00 Polarizability= 5.47407763D+02 9.82540541D+01 2.71400504D+02 1.41024718D+01-3.56849223D+01 4.40283171D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064178 -0.000097246 -0.000712969 2 6 0.000040329 0.000070732 0.000546266 3 6 -0.000070870 -0.000021196 -0.000223201 4 6 -0.000151168 -0.000004127 0.000027463 5 6 -0.000123867 -0.000025704 -0.000211295 6 7 -0.000185750 0.000046085 0.000740526 7 1 0.000077846 -0.000001286 -0.000029311 8 1 0.000170109 0.000013686 0.000141734 9 1 0.000105781 -0.000052558 -0.000196661 10 1 0.000108668 0.000029318 0.000124572 11 1 0.000044421 0.000005421 -0.000137581 12 47 0.000504066 0.000084069 0.001023133 13 47 -0.000941664 -0.000053152 -0.000811517 14 47 0.000040666 -0.000208478 0.000969968 15 47 0.000618476 0.000370046 0.000066369 16 47 -0.000301219 -0.000155611 0.000572232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023133 RMS 0.000368489 Leave Link 716 at Tue Jun 3 06:35:48 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 Tue Jun 3 06:35:48 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. 174 basis functions, 420 primitive gaussians, 184 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1044.2442181638 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= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 06:35:51 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= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1027 NPtTot= 182460 NUsed= 187115 NTot= 187131 NSgBfM= 181 181 181 181. Leave Link 302 at Tue Jun 3 06:36:01 2008, MaxMem= 62914560 cpu: 9.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1042.7548811124 hartrees. Leave Link 303 at Tue Jun 3 06:36:02 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. Leave Link 401 at Tue Jun 3 06:36:03 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= 187115 LGW= 187114. 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= -977.292244373000 Grad=1.599D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-9.772922443730D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-9.772928306350D+02 DE=-5.86D-04 ILin= 3 X=4.243D-01 Y=-9.772929194432D+02 DE=-6.75D-04 ILin= 4 X=6.000D-01 Y=-9.772928901987D+02 DE=-6.46D-04 An expanding polynomial of degree 4 produced 0.4839 Iteration 2 EE= -977.292929882779 Delta-E= -0.000685509779 Grad=8.503D-03 QCNR: CnvC1=1.20D-08 CnvC2=1.20D-07 LinEq1: Iter= 0 NonCon= 1 RMS=1.84D-04 Max=4.85D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.31D-04 Max=1.43D-02 LinEq1: Iter= 2 NonCon= 1 RMS=6.44D-05 Max=1.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-05 Max=8.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.63D-05 Max=7.04D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-05 Max=3.05D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-06 Max=1.02D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.59D-06 Max=3.61D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-06 Max=2.50D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-07 Max=1.31D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-07 Max=7.00D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-07 Max=1.83D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.30D-08 Max=1.11D-06 LinEq1: Iter= 14 NonCon= 1 RMS=2.60D-08 Max=8.14D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.56D-08 Max=2.94D-07 LinEq1: Iter= 16 NonCon= 0 RMS=3.73D-09 Max=7.93D-08 Linear equations converged to 1.204D-08 1.204D-07 after 16 iterations. Angle between quadratic step and gradient= 56.73 degrees. ILin= 1 X=0.000D+00 Y=-9.772929298828D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772930351365D+02 DE=-1.05D-04 ILin= 3 X=1.414D+00 Y=-9.772930169039D+02 DE=-8.70D-05 An expanding polynomial of degree 3 produced 0.9986 Iteration 3 EE= -977.293035136695 Delta-E= -0.000105253916 Grad=4.423D-05 QCNR: CnvC1=4.42D-10 CnvC2=4.42D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-06 Max=5.41D-05 LinEq1: Iter= 1 NonCon= 1 RMS=6.32D-07 Max=1.56D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-07 Max=1.08D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.87D-07 Max=4.88D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-07 Max=2.36D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.02D-07 Max=3.51D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.70D-08 Max=7.97D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-08 Max=8.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-08 Max=4.86D-07 LinEq1: Iter= 9 NonCon= 1 RMS=5.06D-09 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-09 Max=1.57D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.87D-09 Max=5.98D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.17D-09 Max=3.48D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.60D-10 Max=7.65D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.61D-10 Max=3.85D-09 Linear equations converged to 4.423D-10 4.423D-09 after 14 iterations. Angle between quadratic step and gradient= 52.93 degrees. ILin= 1 X=0.000D+00 Y=-9.772930351367D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-9.772930351393D+02 DE=-2.65D-09 Iteration 4 EE= -977.293035139348 Delta-E= -0.000000002652 Grad=4.881D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -977.293035139 a.u. after 4 cycles Convg = 0.4881D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.8918 Leave Link 508 at Tue Jun 3 06:55:53 2008, MaxMem= 62914560 cpu: 1185.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 174 NOA= 69 NOB= 69 NVA= 105 NVB= 105 **** Warning!!: The smallest alpha delta epsilon is 0.78447924D-01 Leave Link 801 at Tue Jun 3 06:55:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 20363 LenC2= 3020 LenP2D= 12792. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 06:56:10 2008, MaxMem= 62914560 cpu: 15.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 16. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 06:56:11 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914462. G2DrvN: will do 17 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 Tue Jun 3 07:07:22 2008, MaxMem= 62914560 cpu: 667.8 (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= 62914462 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.545262D+03 2 0.982512D+02 0.271399D+03 3 0.124844D+02 -0.428116D+02 0.448788D+03 Isotropic polarizability for W= 0.000000 421.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 07:17:44 2008, MaxMem= 62914560 cpu: 619.3 (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 -- -14.25439 -10.15079 -10.14976 -10.12531 -10.12476 Alpha occ. eigenvalues -- -10.12114 -3.46768 -3.46467 -3.46294 -3.44414 Alpha occ. eigenvalues -- -3.44205 -2.10871 -2.10608 -2.10447 -2.10386 Alpha occ. eigenvalues -- -2.10298 -2.10243 -2.10155 -2.10080 -2.09977 Alpha occ. eigenvalues -- -2.08473 -2.08284 -2.08124 -2.08081 -2.07892 Alpha occ. eigenvalues -- -2.07891 -0.86567 -0.72004 -0.68312 -0.54873 Alpha occ. eigenvalues -- -0.54443 -0.44408 -0.39710 -0.38990 -0.35273 Alpha occ. eigenvalues -- -0.31547 -0.31401 -0.28367 -0.23569 -0.22331 Alpha occ. eigenvalues -- -0.21438 -0.21306 -0.20287 -0.20169 -0.19932 Alpha occ. eigenvalues -- -0.19889 -0.19468 -0.18967 -0.18811 -0.18558 Alpha occ. eigenvalues -- -0.18502 -0.18465 -0.18306 -0.18195 -0.18119 Alpha occ. eigenvalues -- -0.16986 -0.16815 -0.16809 -0.16635 -0.16605 Alpha occ. eigenvalues -- -0.16580 -0.16367 -0.16074 -0.15960 -0.15750 Alpha occ. eigenvalues -- -0.15286 -0.10775 -0.05597 -0.04255 Alpha virt. eigenvalues -- 0.03590 0.05221 0.05393 0.06220 0.07722 Alpha virt. eigenvalues -- 0.09213 0.09780 0.10007 0.10711 0.11190 Alpha virt. eigenvalues -- 0.12298 0.12734 0.14110 0.14267 0.15394 Alpha virt. eigenvalues -- 0.15814 0.15856 0.16201 0.17321 0.19767 Alpha virt. eigenvalues -- 0.19899 0.20820 0.20915 0.21996 0.22324 Alpha virt. eigenvalues -- 0.22509 0.23620 0.23974 0.24547 0.25385 Alpha virt. eigenvalues -- 0.25967 0.26558 0.27115 0.28208 0.29291 Alpha virt. eigenvalues -- 0.30144 0.31109 0.32165 0.33519 0.33988 Alpha virt. eigenvalues -- 0.37461 0.38113 0.38785 0.41002 0.41438 Alpha virt. eigenvalues -- 0.43545 0.44621 0.45822 0.46266 0.48175 Alpha virt. eigenvalues -- 0.50371 0.50808 0.52717 0.53748 0.54223 Alpha virt. eigenvalues -- 0.56861 0.57642 0.62708 0.64076 0.65327 Alpha virt. eigenvalues -- 0.65650 0.66064 0.68782 0.70129 0.70653 Alpha virt. eigenvalues -- 0.72483 0.72869 0.73627 0.73991 0.74405 Alpha virt. eigenvalues -- 0.74580 0.75080 0.76677 0.77315 0.78919 Alpha virt. eigenvalues -- 0.79650 0.79798 0.80943 0.82225 0.84983 Alpha virt. eigenvalues -- 0.86205 0.87873 0.92316 0.93296 0.96320 Alpha virt. eigenvalues -- 0.96925 0.98243 0.98880 1.00677 1.05469 Alpha virt. eigenvalues -- 1.15760 1.17201 1.17672 1.20765 1.23931 Alpha virt. eigenvalues -- 1.27920 1.30628 1.36701 1.48497 1.55361 Alpha virt. eigenvalues -- 1.72989 1.78750 1.88473 2.01549 2.16677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460707 0.389326 -0.088573 -0.040776 -0.232197 0.520768 2 C 0.389326 5.164482 0.519070 -0.043236 -0.036835 -0.046273 3 C -0.088573 0.519070 5.038829 0.520716 -0.097314 -0.040943 4 C -0.040776 -0.043236 0.520716 5.187170 0.404692 -0.046947 5 C -0.232197 -0.036835 -0.097314 0.404692 5.431224 0.528568 6 N 0.520768 -0.046273 -0.040943 -0.046947 0.528568 6.191096 7 H 0.003685 -0.021913 0.314881 -0.029458 0.003360 -0.000337 8 H 0.331819 -0.057215 0.003886 -0.001755 0.007992 -0.034583 9 H -0.017812 0.291251 -0.013282 0.005385 0.001592 0.003620 10 H 0.001758 0.004983 -0.011800 0.294978 -0.016870 0.003755 11 H 0.008259 -0.001844 0.003995 -0.057355 0.330999 -0.033761 12 Ag 0.000808 0.000284 -0.013208 0.001608 -0.000239 0.000133 13 Ag -0.003985 0.003519 -0.006134 -0.001005 -0.001170 -0.000831 14 Ag 0.001882 -0.006358 -0.000967 0.000312 0.000255 0.000068 15 Ag 0.000394 -0.001145 -0.000505 -0.000120 -0.000046 -0.000013 16 Ag 0.000002 -0.000048 0.000011 0.000003 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003685 0.331819 -0.017812 0.001758 0.008259 0.000808 2 C -0.021913 -0.057215 0.291251 0.004983 -0.001844 0.000284 3 C 0.314881 0.003886 -0.013282 -0.011800 0.003995 -0.013208 4 C -0.029458 -0.001755 0.005385 0.294978 -0.057355 0.001608 5 C 0.003360 0.007992 0.001592 -0.016870 0.330999 -0.000239 6 N -0.000337 -0.034583 0.003620 0.003755 -0.033761 0.000133 7 H 0.434176 -0.000079 -0.002531 -0.001771 -0.000074 0.012901 8 H -0.000079 0.525559 0.003687 0.000007 0.000024 0.000030 9 H -0.002531 0.003687 0.472448 -0.000078 0.000006 0.000508 10 H -0.001771 0.000007 -0.000078 0.492297 0.003898 0.002230 11 H -0.000074 0.000024 0.000006 0.003898 0.527174 0.000177 12 Ag 0.012901 0.000030 0.000508 0.002230 0.000177 18.942930 13 Ag 0.012263 -0.000785 0.000424 -0.000099 -0.000265 0.230704 14 Ag -0.000984 0.002054 0.013007 0.000170 0.000063 0.020666 15 Ag 0.000453 0.000070 -0.000057 0.000038 0.000003 0.019469 16 Ag 0.000005 0.000001 0.000052 0.000000 0.000000 0.000943 13 14 15 16 1 C -0.003985 0.001882 0.000394 0.000002 2 C 0.003519 -0.006358 -0.001145 -0.000048 3 C -0.006134 -0.000967 -0.000505 0.000011 4 C -0.001005 0.000312 -0.000120 0.000003 5 C -0.001170 0.000255 -0.000046 0.000000 6 N -0.000831 0.000068 -0.000013 0.000000 7 H 0.012263 -0.000984 0.000453 0.000005 8 H -0.000785 0.002054 0.000070 0.000001 9 H 0.000424 0.013007 -0.000057 0.000052 10 H -0.000099 0.000170 0.000038 0.000000 11 H -0.000265 0.000063 0.000003 0.000000 12 Ag 0.230704 0.020666 0.019469 0.000943 13 Ag 18.737199 0.117591 0.065849 0.029128 14 Ag 0.117591 18.910582 0.135250 0.020930 15 Ag 0.065849 0.135250 18.741223 0.245155 16 Ag 0.029128 0.020930 0.245155 18.877323 Mulliken atomic charges: 1 1 C -0.336065 2 C -0.158047 3 C -0.128660 4 C -0.194212 5 C -0.324011 6 N -0.044319 7 H 0.275425 8 H 0.219289 9 H 0.241781 10 H 0.226505 11 H 0.218703 12 Ag -0.219945 13 Ag -0.182403 14 Ag -0.214520 15 Ag -0.206017 16 Ag -0.173504 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.116776 2 C 0.083733 3 C 0.146764 4 C 0.032293 5 C -0.105308 6 N -0.044319 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.219945 13 Ag -0.182403 14 Ag -0.214520 15 Ag -0.206017 16 Ag -0.173504 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.136741 2 C -0.096705 3 C 0.065834 4 C -0.121156 5 C 0.139684 6 N -0.390103 7 H 0.074513 8 H 0.022419 9 H 0.062772 10 H 0.061127 11 H 0.004333 12 Ag -0.378883 13 Ag 0.150965 14 Ag -0.490200 15 Ag 0.155951 16 Ag -0.397291 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159160 2 C -0.033933 3 C 0.140347 4 C -0.060030 5 C 0.144016 6 N -0.390103 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.378883 13 Ag 0.150965 14 Ag -0.490200 15 Ag 0.155951 16 Ag -0.397291 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 29838.9932 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 34.1632 Y= 1.0292 Z= -15.5500 Tot= 37.5498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -443.3004 YY= -153.2835 ZZ= -218.6527 XY= -16.1614 XZ= 131.6149 YZ= 2.5752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.5548 YY= 118.4620 ZZ= 53.0928 XY= -16.1614 XZ= 131.6149 YZ= 2.5752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5552.3996 YYY= 36.4650 ZZZ= -1752.8963 XYY= 964.7942 XXY= 234.1292 XXZ= -1591.0651 XZZ= 1467.4831 YZZ= 17.2045 YYZ= -489.9307 XYZ= -74.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-71630.5037 YYYY= -905.2575 ZZZZ=-13838.2775 XXXY= -3421.4462 XXXZ= 20311.1207 YYYX= -753.5618 YYYZ= 147.2199 ZZZX= 12287.1962 ZZZY= 121.2444 XXYY= -7951.5277 XXZZ=-13924.5432 YYZZ= -2263.4787 XXYZ= 1039.7033 YYXZ= 3451.2356 ZZXY= -511.6386 N-N= 1.042754881112D+03 E-N=-4.245914903152D+03 KE= 5.166022670730D+02 Exact polarizability: 545.262 98.251 271.399 12.484 -42.812 448.788 Approx polarizability: 850.530 163.717 462.333 42.257-119.705 888.322 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 07:17:46 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.34408489D+01 4.04912642D-01-6.11783466D+00 Polarizability= 5.45262274D+02 9.82512466D+01 2.71399167D+02 1.24843924D+01-4.28116076D+01 4.48787522D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062780 0.000094684 0.000698222 2 6 -0.000060296 -0.000069950 -0.000535590 3 6 0.000085994 0.000011805 0.000204573 4 6 0.000160389 0.000003976 -0.000017818 5 6 0.000130174 0.000030461 0.000214352 6 7 0.000193752 -0.000053725 -0.000762136 7 1 -0.000095577 0.000005380 0.000040260 8 1 -0.000184071 -0.000015648 -0.000168820 9 1 -0.000113310 0.000055399 0.000190815 10 1 -0.000097151 -0.000029331 -0.000109521 11 1 -0.000043995 -0.000008887 0.000131456 12 47 -0.000468996 -0.000075539 -0.000858904 13 47 0.000883514 0.000035471 0.000777246 14 47 -0.000022817 0.000235790 -0.001170530 15 47 -0.000595170 -0.000374550 -0.000029958 16 47 0.000290339 0.000154663 -0.000493373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170530 RMS 0.000363614 Leave Link 716 at Tue Jun 3 07:17:47 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= 1.29D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.05D-01 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 1.50D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 6.27D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.123714D+04 K= 2 block: 1 2 1 -0.365115D+03 2 -0.451449D+03 -0.313773D+03 K= 3 block: 1 2 3 1 0.609444D+03 2 0.449891D+01 0.630280D+01 3 0.427432D+03 0.187636D+04 -0.225015D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 1 EMax= 4.83D+01 Leave Link 106 at Tue Jun 3 07:17:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.34170279D+01 4.81767836D-01-6.95720266D+00 Polarizability= 5.44659737D+02 9.76222565D+01 2.70957347D+02 1.30608029D+01-3.86497327D+01 4.40715397D+02 HyperPolar =-1.23713568D+03-3.65114853D+02-4.51449374D+02 -3.13773011D+02 6.09444096D+02 4.49890767D+00 6.30279677D+00 4.27432447D+02 1.87636485D+03 -2.25015424D+03 Full mass-weighted force constant matrix: Low frequencies --- -6.0604 -1.8313 -0.0001 0.0003 0.0003 2.3151 Low frequencies --- 5.1192 6.7083 14.4547 Diagonal vibrational polarizability: 154.2010569 196.3498896 378.0531045 Diagonal vibrational hyperpolarizability: 38435.0533411 13448.7522992 -11654.4648274 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 -- 1.1145 5.3608 14.4194 Red. masses -- 6.8107 6.1973 11.8732 Frc consts -- 0.0000 0.0001 0.0015 IR Inten -- 0.0167 0.1555 0.1531 Raman Activ -- 7.1784 16.7678 3.8238 Depolar (P) -- 0.7495 0.7499 0.7197 Depolar (U) -- 0.8568 0.8571 0.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.16 0.32 -0.01 0.07 -0.17 0.23 2 6 0.00 -0.10 -0.01 0.13 0.27 -0.02 0.11 -0.12 0.25 3 6 0.01 0.12 -0.02 0.07 0.03 0.02 0.16 0.03 0.22 4 6 0.03 0.34 -0.03 0.04 -0.15 0.07 0.17 0.11 0.17 5 6 0.05 0.34 -0.02 0.08 -0.08 0.08 0.13 0.05 0.16 6 7 0.04 0.13 0.00 0.14 0.16 0.04 0.09 -0.09 0.19 7 1 0.00 0.11 -0.03 0.04 -0.02 0.01 0.18 0.07 0.23 8 1 0.01 -0.24 0.02 0.21 0.50 -0.04 0.03 -0.28 0.25 9 1 -0.02 -0.27 0.00 0.15 0.40 -0.06 0.10 -0.18 0.28 10 1 0.04 0.52 -0.04 -0.01 -0.33 0.10 0.21 0.22 0.15 11 1 0.07 0.51 -0.02 0.06 -0.21 0.12 0.14 0.11 0.12 12 47 0.01 -0.05 0.00 0.01 -0.02 -0.04 0.06 -0.06 -0.13 13 47 0.01 -0.05 0.00 0.00 -0.03 -0.03 -0.03 0.01 -0.06 14 47 0.03 -0.08 -0.01 -0.02 -0.06 -0.02 -0.11 0.10 -0.01 15 47 -0.02 0.01 0.01 -0.03 0.00 0.02 -0.04 0.02 0.00 16 47 -0.06 0.08 0.02 -0.03 0.05 0.05 0.03 -0.04 0.05 4 5 6 A A A Frequencies -- 16.0394 19.5172 27.5198 Red. masses -- 23.4991 4.9951 67.5971 Frc consts -- 0.0036 0.0011 0.0302 IR Inten -- 0.1974 1.3233 0.0463 Raman Activ -- 28.2465 2.5788 6.5141 Depolar (P) -- 0.7147 0.7498 0.7494 Depolar (U) -- 0.8336 0.8570 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.06 -0.17 0.07 0.09 0.15 -0.13 -0.08 2 6 0.07 0.06 0.17 0.00 0.04 0.22 0.13 -0.09 -0.10 3 6 0.23 0.02 0.10 0.19 -0.01 0.14 0.12 0.00 -0.10 4 6 0.24 -0.05 -0.07 0.21 -0.04 -0.07 0.13 0.05 -0.08 5 6 0.09 -0.06 -0.17 0.03 -0.01 -0.19 0.14 0.01 -0.06 6 7 -0.07 -0.02 -0.11 -0.15 0.04 -0.12 0.15 -0.08 -0.06 7 1 0.34 0.03 0.18 0.31 -0.04 0.24 0.11 0.02 -0.11 8 1 -0.21 0.07 0.11 -0.32 0.11 0.14 0.16 -0.20 -0.08 9 1 0.05 0.10 0.30 -0.02 0.06 0.38 0.13 -0.13 -0.11 10 1 0.36 -0.08 -0.13 0.36 -0.08 -0.14 0.12 0.12 -0.08 11 1 0.09 -0.11 -0.31 0.04 -0.02 -0.36 0.15 0.05 -0.05 12 47 0.21 0.16 -0.09 -0.06 -0.01 0.04 -0.11 -0.16 0.10 13 47 0.00 -0.05 0.10 0.01 -0.01 -0.03 0.21 0.36 -0.20 14 47 -0.01 -0.03 0.11 0.01 -0.01 -0.03 -0.21 -0.15 -0.05 15 47 -0.04 -0.04 0.07 0.01 0.00 -0.01 0.14 0.08 0.42 16 47 -0.21 -0.03 -0.19 0.02 0.02 0.02 -0.14 -0.10 -0.20 7 8 9 A A A Frequencies -- 30.1771 31.0494 34.2706 Red. masses -- 15.1888 33.7203 24.1449 Frc consts -- 0.0081 0.0192 0.0167 IR Inten -- 0.2055 0.0793 0.1190 Raman Activ -- 6.3338 0.7584 4.8957 Depolar (P) -- 0.7499 0.7340 0.7486 Depolar (U) -- 0.8571 0.8466 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.12 -0.16 -0.17 0.08 0.13 0.21 -0.09 -0.14 2 6 0.22 -0.12 -0.19 -0.19 0.08 0.11 0.22 -0.03 -0.14 3 6 0.18 -0.05 -0.18 -0.22 0.06 0.13 0.23 0.02 -0.15 4 6 0.19 0.01 -0.14 -0.23 0.04 0.16 0.23 0.02 -0.15 5 6 0.23 0.00 -0.11 -0.20 0.04 0.17 0.22 -0.04 -0.15 6 7 0.26 -0.07 -0.12 -0.18 0.06 0.16 0.21 -0.09 -0.14 7 1 0.16 -0.04 -0.20 -0.24 0.06 0.11 0.24 0.06 -0.15 8 1 0.29 -0.18 -0.17 -0.15 0.10 0.12 0.20 -0.13 -0.13 9 1 0.22 -0.16 -0.22 -0.19 0.10 0.09 0.22 -0.03 -0.13 10 1 0.16 0.07 -0.12 -0.25 0.02 0.17 0.25 0.06 -0.16 11 1 0.23 0.05 -0.07 -0.21 0.02 0.20 0.22 -0.04 -0.16 12 47 -0.11 0.10 0.08 0.01 0.03 0.00 0.00 -0.08 0.00 13 47 0.06 -0.16 -0.05 0.14 -0.06 -0.12 -0.17 0.22 0.12 14 47 -0.08 0.12 0.05 -0.12 0.13 0.02 0.00 0.02 0.03 15 47 -0.02 -0.01 0.01 0.22 -0.32 0.00 0.05 -0.22 -0.10 16 47 -0.02 0.00 0.02 -0.10 0.19 -0.01 -0.05 0.08 0.05 10 11 12 A A A Frequencies -- 39.9788 67.1387 86.1401 Red. masses -- 4.8070 104.6309 106.2350 Frc consts -- 0.0045 0.2779 0.4644 IR Inten -- 2.0954 0.0060 0.3784 Raman Activ -- 3.5544 0.4692 8.0394 Depolar (P) -- 0.7393 0.7496 0.7500 Depolar (U) -- 0.8501 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.03 0.01 0.02 -0.02 0.01 0.01 2 6 0.02 0.25 -0.03 -0.03 0.00 0.01 -0.02 0.02 0.01 3 6 0.04 0.36 -0.04 -0.04 -0.01 0.02 -0.01 0.01 0.01 4 6 0.01 0.16 -0.02 -0.04 0.00 0.03 -0.01 0.00 0.00 5 6 -0.03 -0.15 0.01 -0.04 0.01 0.03 -0.02 0.00 0.00 6 7 -0.05 -0.26 0.02 -0.03 0.02 0.03 -0.03 0.00 0.00 7 1 0.07 0.57 -0.06 -0.05 -0.01 0.02 -0.01 0.01 0.01 8 1 -0.04 -0.16 0.02 -0.02 0.02 0.02 -0.03 0.02 0.01 9 1 0.03 0.39 -0.04 -0.03 0.00 0.01 -0.02 0.02 0.02 10 1 0.02 0.23 -0.03 -0.05 0.00 0.03 -0.01 0.00 0.00 11 1 -0.05 -0.32 0.02 -0.03 0.02 0.04 -0.02 -0.01 -0.01 12 47 -0.01 -0.02 0.01 0.19 -0.01 0.27 -0.27 -0.02 -0.33 13 47 0.01 -0.02 0.00 0.50 0.28 -0.16 0.02 0.08 -0.25 14 47 0.01 -0.01 0.00 -0.01 -0.04 0.11 0.64 0.24 0.15 15 47 0.00 0.00 0.00 -0.47 -0.10 -0.42 -0.05 -0.10 0.22 16 47 0.00 0.00 0.00 -0.19 -0.14 0.19 -0.32 -0.21 0.21 13 14 15 A A A Frequencies -- 110.1988 161.8461 179.5069 Red. masses -- 106.8949 106.8837 106.8774 Frc consts -- 0.7648 1.6496 2.0291 IR Inten -- 0.0137 22.7721 10.9118 Raman Activ -- 101.8957 55.2049 59.4958 Depolar (P) -- 0.0963 0.7432 0.2668 Depolar (U) -- 0.1757 0.8527 0.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 47 0.29 0.02 0.33 -0.27 -0.02 -0.32 0.18 0.01 0.21 13 47 -0.12 -0.07 0.08 0.36 0.00 0.49 -0.34 -0.02 -0.42 14 47 0.07 0.26 -0.71 -0.16 -0.05 -0.07 -0.04 -0.13 0.34 15 47 0.09 0.00 0.11 0.36 0.25 -0.28 0.45 0.30 -0.29 16 47 -0.32 -0.20 0.19 -0.29 -0.19 0.18 -0.25 -0.16 0.16 16 17 18 A A A Frequencies -- 393.4479 429.9840 615.0495 Red. masses -- 2.5108 3.7005 7.2083 Frc consts -- 0.2290 0.4031 1.6066 IR Inten -- 0.0556 4.6884 5.4190 Raman Activ -- 0.5313 0.3257 15.4432 Depolar (P) -- 0.6364 0.7212 0.6463 Depolar (U) -- 0.7778 0.8380 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 -0.02 -0.01 -0.12 0.01 0.18 -0.01 0.10 2 6 -0.02 -0.19 0.02 -0.02 -0.16 0.02 0.17 0.00 0.17 3 6 0.00 0.00 0.00 0.03 0.28 -0.03 -0.23 0.06 0.32 4 6 0.02 0.18 -0.02 -0.02 -0.16 0.02 -0.22 0.01 -0.11 5 6 -0.02 -0.18 0.02 -0.01 -0.11 0.01 -0.16 0.00 -0.14 6 7 0.00 0.00 0.00 0.03 0.27 -0.03 0.24 -0.06 -0.33 7 1 0.00 0.00 0.00 0.08 0.64 -0.07 -0.24 0.07 0.32 8 1 0.06 0.51 -0.06 -0.03 -0.24 0.03 -0.14 0.04 0.23 9 1 -0.05 -0.40 0.04 -0.04 -0.33 0.04 0.22 -0.04 -0.16 10 1 0.05 0.41 -0.04 -0.04 -0.34 0.04 0.10 -0.04 -0.26 11 1 -0.06 -0.50 0.05 -0.03 -0.24 0.03 -0.18 0.04 0.21 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 670.9055 743.4939 785.2600 Red. masses -- 6.5018 1.5709 1.8267 Frc consts -- 1.7243 0.5116 0.6637 IR Inten -- 0.8554 43.1714 20.9727 Raman Activ -- 11.0840 6.1826 6.3056 Depolar (P) -- 0.7477 0.5993 0.5355 Depolar (U) -- 0.8557 0.7494 0.6975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.32 0.01 0.07 -0.01 -0.02 -0.13 0.01 2 6 0.34 -0.05 -0.06 -0.01 -0.11 0.01 0.01 0.04 0.00 3 6 0.13 -0.01 0.09 0.01 0.05 -0.01 -0.01 -0.12 0.01 4 6 0.05 0.03 0.34 -0.01 -0.12 0.01 0.00 0.04 0.00 5 6 -0.32 0.04 0.05 0.01 0.06 -0.01 -0.02 -0.13 0.01 6 7 -0.12 0.01 -0.08 -0.01 -0.10 0.01 0.02 0.13 -0.01 7 1 -0.20 0.01 -0.15 0.06 0.50 -0.05 0.04 0.29 -0.03 8 1 -0.15 -0.01 -0.29 0.06 0.53 -0.06 0.01 0.12 -0.01 9 1 0.31 -0.02 0.14 0.02 0.21 -0.02 0.07 0.60 -0.07 10 1 0.24 0.00 0.25 0.03 0.23 -0.02 0.08 0.65 -0.07 11 1 -0.31 0.03 -0.06 0.07 0.54 -0.06 0.02 0.14 -0.02 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 925.0681 972.9130 987.5856 Red. masses -- 1.2509 1.3298 6.5924 Frc consts -- 0.6307 0.7416 3.7883 IR Inten -- 0.8338 2.2467 14.3682 Raman Activ -- 5.6126 3.2900 58.6855 Depolar (P) -- 0.4443 0.6671 0.1968 Depolar (U) -- 0.6152 0.8003 0.3288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.01 -0.01 -0.09 0.01 0.11 0.00 0.08 2 6 -0.01 -0.06 0.01 0.00 0.03 0.00 0.36 -0.04 0.01 3 6 0.00 -0.01 0.00 0.01 0.07 -0.01 0.00 0.00 0.00 4 6 0.01 0.07 -0.01 0.01 0.05 -0.01 -0.12 -0.02 -0.34 5 6 0.01 0.08 -0.01 -0.01 -0.11 0.01 -0.10 0.00 -0.08 6 7 0.00 0.00 0.00 0.00 0.02 0.00 -0.25 0.07 0.34 7 1 0.00 0.03 0.00 -0.06 -0.46 0.05 0.00 0.00 -0.01 8 1 0.06 0.48 -0.05 0.06 0.51 -0.05 0.12 -0.01 0.09 9 1 0.06 0.52 -0.06 -0.02 -0.19 0.02 0.42 -0.08 -0.25 10 1 -0.06 -0.51 0.05 -0.03 -0.28 0.03 0.11 -0.06 -0.47 11 1 -0.05 -0.44 0.05 0.07 0.60 -0.06 -0.12 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1017.9371 1040.5494 1069.1433 Red. masses -- 1.4704 4.1875 1.3354 Frc consts -- 0.8977 2.6713 0.8993 IR Inten -- 0.7650 4.6862 0.3700 Raman Activ -- 2.0339 20.4808 1.3552 Depolar (P) -- 0.4427 0.2757 0.3322 Depolar (U) -- 0.6137 0.4323 0.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.01 -0.03 -0.02 -0.25 0.00 -0.02 0.01 2 6 0.01 0.10 -0.01 -0.03 0.00 -0.05 0.01 0.09 -0.01 3 6 0.00 0.02 0.00 -0.21 0.05 0.29 -0.01 -0.13 0.01 4 6 -0.01 -0.10 0.01 0.06 0.00 0.01 0.01 0.07 -0.01 5 6 0.01 0.09 -0.01 0.25 -0.04 -0.05 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 -0.07 0.02 0.09 0.00 -0.01 0.00 7 1 -0.01 -0.11 0.01 -0.24 0.08 0.32 0.09 0.73 -0.08 8 1 0.06 0.53 -0.06 0.23 -0.06 -0.37 0.01 0.14 -0.01 9 1 -0.06 -0.47 0.05 -0.03 -0.04 -0.28 -0.06 -0.48 0.05 10 1 0.06 0.47 -0.05 0.29 -0.05 -0.07 -0.05 -0.38 0.04 11 1 -0.05 -0.44 0.05 0.28 -0.06 -0.33 0.01 0.10 -0.01 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1078.2055 1092.1811 1203.7904 Red. masses -- 1.8681 2.0266 1.1097 Frc consts -- 1.2795 1.4243 0.9474 IR Inten -- 0.0653 8.4455 3.3014 Raman Activ -- 0.5649 6.7026 2.5408 Depolar (P) -- 0.4922 0.7261 0.7468 Depolar (U) -- 0.6597 0.8413 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.12 -0.10 0.00 -0.13 0.00 0.00 -0.01 2 6 0.12 -0.02 -0.01 0.10 0.00 0.10 -0.01 0.00 -0.04 3 6 -0.08 0.00 -0.06 0.02 0.00 -0.01 0.06 0.00 0.05 4 6 0.00 0.01 0.10 -0.13 0.01 -0.09 -0.03 0.01 0.01 5 6 0.13 -0.02 -0.04 0.13 -0.01 0.07 -0.02 0.00 -0.01 6 7 -0.08 0.00 -0.06 0.02 0.00 -0.01 -0.01 0.00 0.00 7 1 -0.40 0.01 -0.30 0.08 0.00 0.02 0.55 -0.02 0.41 8 1 -0.34 0.07 0.25 -0.20 0.01 -0.10 -0.05 0.01 0.01 9 1 0.16 -0.05 -0.29 0.03 0.06 0.64 0.05 -0.06 -0.49 10 1 -0.35 0.08 0.28 -0.59 0.08 0.13 -0.46 0.08 0.21 11 1 0.16 -0.06 -0.37 0.12 0.01 0.24 -0.01 -0.01 -0.11 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1245.9065 1310.4072 1394.8534 Red. masses -- 1.2673 8.6350 1.1969 Frc consts -- 1.1591 8.7362 1.3720 IR Inten -- 2.0627 1.0189 0.6435 Raman Activ -- 22.6978 17.6112 5.7993 Depolar (P) -- 0.6550 0.5958 0.7281 Depolar (U) -- 0.7916 0.7467 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.01 0.35 -0.05 -0.11 -0.04 0.01 0.03 2 6 -0.03 0.01 0.04 -0.04 0.03 0.26 0.00 0.00 0.03 3 6 -0.01 0.00 0.00 -0.20 0.01 -0.15 0.05 0.00 0.04 4 6 -0.02 0.01 0.03 0.24 -0.04 -0.12 0.03 0.00 -0.01 5 6 -0.04 0.00 -0.09 0.00 0.04 0.38 0.02 -0.01 -0.05 6 7 -0.01 0.00 0.01 -0.33 0.01 -0.24 -0.05 0.00 -0.04 7 1 -0.03 0.00 -0.02 0.38 -0.01 0.28 -0.27 0.01 -0.20 8 1 0.54 -0.08 -0.15 0.10 -0.02 -0.05 0.55 -0.09 -0.19 9 1 -0.08 0.06 0.43 0.02 -0.03 -0.21 0.04 -0.03 -0.27 10 1 -0.34 0.06 0.18 -0.16 0.03 0.07 -0.24 0.04 0.12 11 1 -0.03 -0.06 -0.54 -0.01 0.02 0.16 -0.01 0.07 0.60 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 1472.1665 1497.6530 1612.5768 Red. masses -- 1.9776 1.7797 5.0526 Frc consts -- 2.5253 2.3519 7.7412 IR Inten -- 16.5309 17.4164 33.9178 Raman Activ -- 7.6294 22.1933 29.1354 Depolar (P) -- 0.7273 0.7416 0.5104 Depolar (U) -- 0.8421 0.8516 0.6758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 0.13 -0.02 -0.01 -0.23 0.04 0.16 2 6 0.07 -0.02 -0.12 -0.04 -0.01 -0.11 0.13 -0.04 -0.25 3 6 -0.06 0.00 -0.04 -0.04 0.01 0.06 -0.16 0.03 0.09 4 6 -0.10 0.02 0.11 0.11 -0.01 0.01 0.28 -0.05 -0.17 5 6 0.10 -0.01 -0.03 -0.02 -0.01 -0.13 -0.11 0.03 0.20 6 7 -0.10 0.00 -0.08 -0.04 0.01 0.05 0.08 -0.02 -0.05 7 1 0.49 -0.02 0.35 -0.04 0.01 0.08 -0.02 0.03 0.24 8 1 0.35 -0.04 -0.01 -0.49 0.08 0.23 0.37 -0.05 -0.03 9 1 0.02 0.04 0.40 -0.11 0.06 0.40 0.06 0.04 0.41 10 1 0.39 -0.06 -0.11 -0.31 0.06 0.22 -0.40 0.06 0.14 11 1 0.10 0.02 0.30 -0.06 0.07 0.54 -0.12 -0.01 -0.26 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1613.9269 3185.6954 3189.7574 Red. masses -- 5.2786 1.0893 1.0901 Frc consts -- 8.1010 6.5136 6.5346 IR Inten -- 9.3776 26.2507 13.9809 Raman Activ -- 18.9363 289.7155 93.2593 Depolar (P) -- 0.7491 0.4819 0.7497 Depolar (U) -- 0.8566 0.6504 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 -0.03 2 6 -0.10 -0.01 -0.24 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 0.30 -0.01 0.26 0.03 -0.01 -0.05 -0.03 0.01 0.04 4 6 -0.17 0.01 -0.10 0.01 0.00 0.03 0.01 0.00 0.01 5 6 0.06 0.02 0.22 -0.05 0.01 0.00 -0.05 0.01 0.00 6 7 -0.15 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.50 0.03 -0.32 -0.37 0.10 0.51 0.33 -0.09 -0.45 8 1 -0.13 0.03 0.17 -0.01 0.00 -0.03 0.15 0.02 0.39 9 1 -0.19 0.04 0.19 0.18 -0.02 0.02 -0.30 0.03 -0.04 10 1 -0.04 -0.02 -0.20 -0.18 -0.02 -0.37 -0.05 0.00 -0.09 11 1 0.07 -0.04 -0.31 0.61 -0.07 0.04 0.62 -0.07 0.04 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3197.1303 3220.6079 3228.3071 Red. masses -- 1.0930 1.0962 1.1015 Frc consts -- 6.5823 6.6991 6.7635 IR Inten -- 7.2036 36.4872 7.0536 Raman Activ -- 161.9593 82.1391 806.2908 Depolar (P) -- 0.6896 0.5763 0.2514 Depolar (U) -- 0.8163 0.7312 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 -0.01 0.00 -0.02 -0.01 0.00 -0.03 2 6 0.02 0.00 0.01 -0.05 0.01 -0.01 -0.06 0.01 -0.01 3 6 0.02 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.02 0.00 0.05 5 6 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 0.07 0.34 -0.02 0.01 0.02 0.17 -0.05 -0.23 8 1 0.29 0.05 0.75 0.08 0.01 0.23 0.11 0.02 0.29 9 1 -0.27 0.03 -0.04 0.60 -0.06 0.08 0.64 -0.07 0.09 10 1 0.02 0.00 0.04 0.30 0.03 0.63 -0.24 -0.03 -0.51 11 1 -0.29 0.03 -0.02 0.27 -0.03 0.01 -0.25 0.03 -0.01 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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 Atom 15 has atomic number 47 and mass 106.90509 Atom 16 has atomic number 47 and mass 106.90509 Molecular mass: 613.56765 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7267.69350******************** X 0.96802 0.16821 -0.18614 Y 0.18093 0.04596 0.98242 Z -0.17381 0.98468 -0.01405 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01192 0.00418 0.00340 Rotational constants (GHZ): 0.24832 0.08705 0.07090 Zero-point vibrational energy 239365.5 (Joules/Mol) 57.20972 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 1.60 7.71 20.75 23.08 28.08 (Kelvin) 39.59 43.42 44.67 49.31 57.52 96.60 123.94 158.55 232.86 258.27 566.08 618.65 884.92 965.28 1069.72 1129.81 1330.97 1399.80 1420.91 1464.58 1497.12 1538.26 1551.30 1571.40 1731.98 1792.58 1885.38 2006.88 2118.12 2154.79 2320.14 2322.08 4583.50 4589.34 4599.95 4633.73 4644.81 Zero-point correction= 0.091169 (Hartree/Particle) Thermal correction to Energy= 0.107842 Thermal correction to Enthalpy= 0.108786 Thermal correction to Gibbs Free Energy= 0.026664 Sum of electronic and zero-point Energies= -977.214222 Sum of electronic and thermal Energies= -977.197549 Sum of electronic and thermal Enthalpies= -977.196605 Sum of electronic and thermal Free Energies= -977.278728 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.672 45.375 172.841 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.126 Rotational 0.889 2.981 36.593 Vibrational 65.895 39.414 91.123 Vibration 1 0.592 1.987 12.371 Vibration 2 0.593 1.987 9.250 Vibration 3 0.593 1.986 7.284 Vibration 4 0.593 1.986 7.072 Vibration 5 0.593 1.986 6.683 Vibration 6 0.593 1.984 6.001 Vibration 7 0.594 1.984 5.818 Vibration 8 0.594 1.983 5.761 Vibration 9 0.594 1.983 5.565 Vibration 10 0.594 1.981 5.260 Vibration 11 0.598 1.970 4.236 Vibration 12 0.601 1.959 3.746 Vibration 13 0.606 1.941 3.265 Vibration 14 0.622 1.889 2.528 Vibration 15 0.629 1.867 2.334 Vibration 16 0.761 1.484 0.987 Vibration 17 0.791 1.405 0.859 Vibration 18 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.543784D-12 -12.264574 -28.240225 Total V=0 0.468158D+30 29.670393 68.318604 Vib (Bot) 0.410602D-28 -28.386579 -65.362513 Vib (Bot) 1 0.185928D+03 2.269344 5.225357 Vib (Bot) 2 0.386544D+02 1.587198 3.654659 Vib (Bot) 3 0.143684D+02 1.157407 2.665028 Vib (Bot) 4 0.129165D+02 1.111144 2.558504 Vib (Bot) 5 0.106136D+02 1.025864 2.362139 Vib (Bot) 6 0.752450D+01 0.876478 2.018165 Vib (Bot) 7 0.686090D+01 0.836381 1.925839 Vib (Bot) 8 0.666780D+01 0.823983 1.897290 Vib (Bot) 9 0.603985D+01 0.781026 1.798378 Vib (Bot) 10 0.517534D+01 0.713939 1.643905 Vib (Bot) 11 0.307306D+01 0.487571 1.122675 Vib (Bot) 12 0.238844D+01 0.378114 0.870640 Vib (Bot) 13 0.185849D+01 0.269160 0.619763 Vib (Bot) 14 0.124841D+01 0.096357 0.221870 Vib (Bot) 15 0.111909D+01 0.048866 0.112518 Vib (Bot) 16 0.455173D+00 -0.341823 -0.787077 Vib (Bot) 17 0.405227D+00 -0.392302 -0.903309 Vib (Bot) 18 0.239012D+00 -0.621580 -1.431242 Vib (V=0) 0.353499D+14 13.548388 31.196316 Vib (V=0) 1 0.186428D+03 2.270512 5.228046 Vib (V=0) 2 0.391576D+02 1.592816 3.667594 Vib (V=0) 3 0.148771D+02 1.172517 2.699820 Vib (V=0) 4 0.134262D+02 1.127952 2.597205 Vib (V=0) 5 0.111254D+02 1.046315 2.409230 Vib (V=0) 6 0.804110D+01 0.905315 2.084566 Vib (V=0) 7 0.737909D+01 0.868003 1.998651 Vib (V=0) 8 0.718652D+01 0.856519 1.972207 Vib (V=0) 9 0.656051D+01 0.816937 1.881068 Vib (V=0) 10 0.569944D+01 0.755832 1.740368 Vib (V=0) 11 0.361347D+01 0.557925 1.284669 Vib (V=0) 12 0.294021D+01 0.468379 1.078482 Vib (V=0) 13 0.242457D+01 0.384635 0.885655 Vib (V=0) 14 0.184481D+01 0.265953 0.612379 Vib (V=0) 15 0.172571D+01 0.236968 0.545639 Vib (V=0) 16 0.117615D+01 0.070464 0.162249 Vib (V=0) 17 0.114359D+01 0.058270 0.134173 Vib (V=0) 18 0.105419D+01 0.022919 0.052773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.597377D+09 8.776249 20.208060 Rotational 0.221695D+08 7.345756 16.914228 pyridine5Ag -1 IR Spectrum 33333 11 11 1 1 1 1 11111 22111 66 44 3 3 2 2 0000099 9 77 6 6 43111 22998 11 97 9 1 4 0 9764187 2 84 7 1 398618643332211 81706 43 82 5 0 6 4 2891883 5 53 1 5 03020670410806451 XXXXX XX XX X X X X XXXXXXX X XX X X XXXX X XXXX XXXX XXXXX XX XX X X X X XX X X XX XXXXX XX XX X X XX X XX X XX XX XX X X XX XX X XX X XX X XX XX X XX X XX X XX X X X X XX X XX X X X X XX XX X X X X XX X X X X 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 pyridine5Ag -1 Raman Spectrum 33333 11 11 1 1 1 1 11111 22111 66 44 3 3 2 2 0000099 9 77 6 6 43111 22998 11 97 9 1 4 0 9764187 2 84 7 1 398618643332211 81706 43 82 5 0 6 4 2891883 5 53 1 5 03020670410806451 XXXXX XX XX X X X X XXXXXXX X XX X X XXXXXXXXXXXXXXXXX XXXXX X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002984 -0.000001891 -0.000001134 2 6 -0.000004943 0.000000621 -0.000003559 3 6 -0.000000243 -0.000002243 -0.000000082 4 6 0.000002566 -0.000000043 -0.000002960 5 6 0.000002159 0.000002197 0.000003902 6 7 -0.000005662 -0.000002212 -0.000002758 7 1 0.000000485 0.000000849 -0.000001492 8 1 -0.000002769 -0.000000870 -0.000000662 9 1 0.000000294 -0.000000312 0.000002436 10 1 0.000000261 -0.000000167 -0.000001583 11 1 -0.000000674 -0.000001562 -0.000003407 12 47 0.000003568 0.000001478 0.000000959 13 47 0.000000220 0.000000383 0.000002520 14 47 -0.000001006 0.000000504 -0.000000523 15 47 -0.000001599 -0.000000595 0.000004995 16 47 0.000004358 0.000003865 0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000002386 Leave Link 716 at Tue Jun 3 07:17:51 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004024 RMS 0.000001161 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 --- 0.00015 0.00041 0.00155 0.00263 0.00306 Eigenvalues --- 0.00459 0.00659 0.01217 0.01293 0.01600 Eigenvalues --- 0.01632 0.01815 0.02335 0.02652 0.02950 Eigenvalues --- 0.03011 0.03202 0.03224 0.03751 0.03991 Eigenvalues --- 0.04128 0.04439 0.04722 0.08586 0.11166 Eigenvalues --- 0.12354 0.13144 0.13267 0.19790 0.21087 Eigenvalues --- 0.22566 0.28854 0.35731 0.35810 0.35897 Eigenvalues --- 0.36038 0.36541 0.40922 0.41580 0.47414 Eigenvalues --- 0.49550 0.522931000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 76.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037688 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66115 0.00000 0.00000 0.00000 0.00000 2.66115 R2 2.56988 0.00000 0.00000 -0.00001 -0.00001 2.56987 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.66188 0.00000 0.00000 0.00000 0.00000 2.66188 R5 2.05362 0.00000 0.00000 0.00000 0.00000 2.05361 R6 2.66156 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R8 2.66138 0.00000 0.00000 -0.00001 -0.00001 2.66138 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.56833 0.00000 0.00000 0.00001 0.00001 2.56834 R11 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R12 9.85729 0.00000 0.00000 0.00029 0.00029 9.85758 R13 7.33166 0.00000 0.00000 0.00055 0.00055 7.33221 R14 5.07664 0.00000 0.00000 0.00003 0.00003 5.07667 R15 5.23241 0.00000 0.00000 0.00008 0.00008 5.23250 R16 5.55474 0.00000 0.00000 -0.00011 -0.00011 5.55463 R17 5.24833 0.00000 0.00000 0.00001 0.00001 5.24834 R18 5.06410 0.00000 0.00000 -0.00009 -0.00009 5.06402 A1 2.15167 0.00000 0.00000 0.00000 0.00000 2.15166 A2 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A3 2.02272 0.00000 0.00000 0.00001 0.00001 2.02272 A4 2.07259 0.00000 0.00000 -0.00001 -0.00001 2.07258 A5 2.10585 0.00000 0.00000 0.00002 0.00002 2.10588 A6 2.10474 0.00000 0.00000 -0.00002 -0.00002 2.10473 A7 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 A8 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A9 2.11237 0.00000 0.00000 -0.00001 -0.00001 2.11236 A10 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A11 2.10905 0.00000 0.00000 -0.00001 -0.00001 2.10904 A12 2.09987 0.00000 0.00000 0.00001 0.00001 2.09988 A13 2.15025 0.00000 0.00000 -0.00001 -0.00001 2.15024 A14 2.11036 0.00000 0.00000 0.00002 0.00002 2.11038 A15 2.02258 0.00000 0.00000 -0.00001 -0.00001 2.02257 A16 2.04993 0.00000 0.00000 0.00001 0.00001 2.04994 A17 2.06426 0.00000 0.00000 -0.00018 -0.00018 2.06407 A18 1.05847 0.00000 0.00000 -0.00006 -0.00006 1.05841 A19 1.86092 0.00000 0.00000 0.00004 0.00004 1.86097 A20 2.81015 0.00000 0.00000 -0.00007 -0.00007 2.81008 A21 2.45630 0.00000 0.00000 0.00006 0.00006 2.45636 A22 2.40975 0.00000 0.00000 -0.00012 -0.00012 2.40964 A23 2.86323 0.00000 0.00000 0.00009 0.00009 2.86332 A24 2.72272 0.00000 0.00000 -0.00021 -0.00021 2.72251 A25 6.25950 0.00000 0.00000 0.00010 0.00010 6.25960 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14137 D3 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D4 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D5 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D6 -3.14074 0.00000 0.00000 -0.00002 -0.00002 -3.14076 D7 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D8 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D9 3.14096 0.00000 0.00000 0.00002 0.00002 3.14098 D10 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D11 -3.13957 0.00000 0.00000 0.00006 0.00006 -3.13951 D12 0.00226 0.00000 0.00000 0.00006 0.00006 0.00232 D13 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D14 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D15 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D16 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D17 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D18 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D19 -3.14133 0.00000 0.00000 -0.00002 -0.00002 -3.14135 D20 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D21 -0.00062 0.00000 0.00000 0.00002 0.00002 -0.00060 D22 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D23 2.97473 0.00000 0.00000 -0.00023 -0.00023 2.97450 D24 -2.66499 0.00000 0.00000 -0.00035 -0.00035 -2.66534 D25 2.49869 0.00000 0.00000 0.00012 0.00012 2.49880 D26 0.07074 0.00000 0.00000 0.00005 0.00005 0.07079 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-9.984455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3599 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0882 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3591 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0882 -DE/DX = 0.0 ! ! R12 R(9,12) 5.2163 -DE/DX = 0.0 ! ! R13 R(9,13) 3.8797 -DE/DX = 0.0 ! ! R14 R(12,13) 2.6864 -DE/DX = 0.0 ! ! R15 R(13,14) 2.7689 -DE/DX = 0.0 ! ! R16 R(13,15) 2.9394 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7773 -DE/DX = 0.0 ! ! R18 R(15,16) 2.6798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2813 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8256 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.8931 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.7505 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6565 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4693 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5009 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.0298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.8466 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8397 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3136 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.2001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9147 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.8851 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4521 -DE/DX = 0.0 ! ! A17 A(2,9,13) 118.2731 -DE/DX = 0.0 ! ! A18 A(9,13,14) 60.6459 -DE/DX = 0.0 ! ! A19 A(9,13,15) 106.6229 -DE/DX = 0.0 ! ! A20 A(12,13,14) 161.0099 -DE/DX = 0.0 ! ! A21 A(12,13,15) 140.7357 -DE/DX = 0.0 ! ! A22 A(13,15,16) 138.0687 -DE/DX = 0.0 ! ! A23 A(14,15,16) 164.0509 -DE/DX = 0.0 ! ! A24 L(2,9,12,1,-1) 156.0003 -DE/DX = 0.0 ! ! A25 L(2,9,12,1,-2) 358.6431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9868 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9793 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0077 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0288 -DE/DX = 0.0 ! ! D6 D(8,1,6,5) -179.9513 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.023 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.8981 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 179.9639 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -0.115 -DE/DX = 0.0 ! ! D11 D(1,2,9,13) -179.8841 -DE/DX = 0.0 ! ! D12 D(3,2,9,13) 0.1292 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0169 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9849 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.9038 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0944 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9986 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9851 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0031 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0355 -DE/DX = 0.0 ! ! D22 D(11,5,6,1) 179.9756 -DE/DX = 0.0 ! ! D23 D(2,9,13,14) 170.4396 -DE/DX = 0.0 ! ! D24 D(2,9,13,15) -152.6928 -DE/DX = 0.0 ! ! D25 D(9,13,15,16) 143.1641 -DE/DX = 0.0 ! ! 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 2 hours 38 minutes 19.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 07:17:58 2008.