Entering Gaussian System, Link 0=g03 Input=p3Agm1.gjf Output=p3Agm1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-21685.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 21686. 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 18-May-2008 ****************************************** %chk=p3Agm1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) SCF(MaxCycles=900,Tight, QC) Freq=Raman Int=FineGrid nosymm # Pop=Regular Geom=AllCheck ---------------------------------------------------------------------- 1/6=900,7=1,14=-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=-5,75=4/1,2,3; 4//1; 5/5=2,7=900,8=3,32=2,38=5/8; 6/28=1/1; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=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=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,7=900,8=3,32=2,38=5/8; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun May 18 21:01:47 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l101.exe) ---------- p3Agm1.wfn ---------- Redundant internal coordinates taken from checkpoint file: p3Agm1.chk Charge = -1 Multiplicity = 1 C,0,3.1616291533,-0.2703757686,0.1236096041 C,0,2.1090140511,-0.2159571159,-0.8102324726 C,0,0.8140506355,0.0958109029,-0.3514729491 C,0,0.6279325041,0.3397175118,1.023176857 C,0,1.7404530305,0.2626502923,1.8834304414 N,0,2.9947055595,-0.0369368539,1.4535875296 H,0,-0.020388063,0.1456963742,-1.0480724666 H,0,4.1748888754,-0.5078282277,-0.1932763145 H,0,2.2860355472,-0.410049822,-1.8649448435 H,0,-0.3554574201,0.5832441468,1.4165303896 H,0,1.6349848362,0.4446098056,2.9513786371 Ag,0,1.4220257959,-0.8069903642,-5.1788677035 Ag,0,-0.9151870226,-0.1445150771,-3.9662190849 Ag,0,-3.1189624832,0.5209241958,-2.5302146241 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 1.5600000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 1 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sun May 18 21:01:50 2008, MaxMem= 62914560 cpu: 2.4 (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 estimate D2E/DX2 ! ! R2 R(1,6) 1.3606 estimate D2E/DX2 ! ! R3 R(1,8) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,9) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,7) 1.0881 estimate D2E/DX2 ! ! R8 R(4,5) 1.4084 estimate D2E/DX2 ! ! R9 R(4,10) 1.0868 estimate D2E/DX2 ! ! R10 R(5,6) 1.3593 estimate D2E/DX2 ! ! R11 R(5,11) 1.0885 estimate D2E/DX2 ! ! R12 R(6,12) 6.8597 estimate D2E/DX2 ! ! R13 R(12,13) 2.7151 estimate D2E/DX2 ! ! R14 R(13,14) 2.7132 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3596 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.7628 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.8777 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.6666 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.9873 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.3461 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.5302 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4366 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.0332 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8336 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.7723 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3941 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.2145 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.9034 estimate D2E/DX2 ! ! A15 A(6,5,11) 115.8821 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.3956 estimate D2E/DX2 ! ! A17 A(1,6,12) 20.5688 estimate D2E/DX2 ! ! A18 A(5,6,12) 96.8312 estimate D2E/DX2 ! ! A19 L(12,13,14,-2,-1) 174.3336 estimate D2E/DX2 ! ! A20 L(12,13,14,-1,-2) 176.2149 estimate D2E/DX2 ! ! A21 L(6,12,13,5,-1) 74.8203 estimate D2E/DX2 ! ! A22 L(6,12,13,5,-2) 179.1225 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0139 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.962 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9948 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0293 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0057 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 1.2665 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9974 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -178.7251 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0092 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9944 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9668 estimate D2E/DX2 ! ! D12 D(9,2,3,7) -0.0295 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0025 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9958 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.9938 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0005 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0112 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9871 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9955 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0062 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0071 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -0.4572 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.9913 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 179.5411 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 May 18 21:01:51 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 3.161629 -0.270376 0.123610 2 6 0 2.109014 -0.215957 -0.810232 3 6 0 0.814051 0.095811 -0.351473 4 6 0 0.627933 0.339718 1.023177 5 6 0 1.740453 0.262650 1.883430 6 7 0 2.994706 -0.036937 1.453588 7 1 0 -0.020388 0.145696 -1.048072 8 1 0 4.174889 -0.507828 -0.193276 9 1 0 2.286036 -0.410050 -1.864945 10 1 0 -0.355457 0.583244 1.416530 11 1 0 1.634985 0.444610 2.951379 12 47 0 1.422026 -0.806990 -5.178868 13 47 0 -0.915187 -0.144515 -3.966219 14 47 0 -3.118962 0.520924 -2.530215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408198 0.000000 3 C 2.422998 1.408755 0.000000 4 C 2.757001 2.421522 1.408472 0.000000 5 C 2.323968 2.760566 2.425046 1.408431 0.000000 6 N 1.360588 2.437494 2.833923 2.434900 1.359289 7 H 3.416312 2.172951 1.088130 2.178999 3.421688 8 H 1.087886 2.175698 3.418280 3.844345 3.291326 9 H 2.177274 1.086935 2.170998 3.413606 3.847142 10 H 3.843203 3.416257 2.175127 1.086779 2.171087 11 H 3.292131 3.848476 3.421173 2.177870 1.088460 12 Ag 5.606286 4.461642 4.948578 6.356955 7.149936 13 Ag 5.776069 4.371630 4.014276 5.244976 6.437127 14 Ag 6.864020 5.552753 4.516218 5.167074 6.569695 6 7 8 9 10 6 N 0.000000 7 H 3.922046 0.000000 8 H 2.080080 4.331064 0.000000 9 H 3.413808 2.509128 2.524243 0.000000 10 H 3.407285 2.525468 4.930107 4.328071 0.000000 11 H 2.079448 4.338804 4.152963 4.934702 2.517308 12 Ag 6.859721 4.477906 5.702971 3.447631 6.970759 13 Ag 6.683797 3.066018 6.346335 3.838449 5.460487 14 Ag 7.318390 3.455243 7.727864 5.524790 4.818469 11 12 13 14 11 H 0.000000 12 Ag 8.228776 0.000000 13 Ag 7.396188 2.715134 0.000000 14 Ag 7.256287 5.422112 2.713217 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1-) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 0.3062770 0.2738771 0.1445876 Leave Link 202 at Sun May 18 21:01:51 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 21:01:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 21:01:57 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 21:01:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 4618.74587346880 Leave Link 401 at Sun May 18 21:02:16 2008, MaxMem= 62914560 cpu: 17.9 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.045815819025 Grad=1.263D+00 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.850458158190D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.855557248548D+02 DE=-5.10D-01 ILin= 3 X=4.243D-01 Y=-6.856049972223D+02 DE=-5.59D-01 ILin= 4 X=6.000D-01 Y=-6.854900980496D+02 DE=-4.44D-01 An expanding polynomial of degree 4 produced 0.4210 Iteration 2 EE= -685.605037914098 Delta-E= -0.559222095073 Grad=4.857D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856050379141D+02 DE= 0.00D+00 ILin= 2 X=4.210D-01 Y=-6.856631664563D+02 DE=-5.81D-02 ILin= 3 X=5.953D-01 Y=-6.856736453215D+02 DE=-6.86D-02 ILin= 4 X=8.419D-01 Y=-6.856754129870D+02 DE=-7.04D-02 ILin= 5 X=1.191D+00 Y=-6.856528037011D+02 DE=-4.78D-02 An expanding polynomial of degree 5 produced 0.7472 Iteration 3 EE= -685.676513382387 Delta-E= -0.071475468289 Grad=1.760D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856765133824D+02 DE= 0.00D+00 ILin= 2 X=7.472D-01 Y=-6.856824241615D+02 DE=-5.91D-03 ILin= 3 X=1.057D+00 Y=-6.856679968285D+02 DE= 8.52D-03 An expanding polynomial of degree 3 produced 0.4503 Iteration 4 EE= -685.686890338425 Delta-E= -0.010376956038 Grad=7.122D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856868903384D+02 DE= 0.00D+00 ILin= 2 X=4.503D-01 Y=-6.856883362603D+02 DE=-1.45D-03 ILin= 3 X=6.368D-01 Y=-6.856885021275D+02 DE=-1.61D-03 ILin= 4 X=9.005D-01 Y=-6.856883078978D+02 DE=-1.42D-03 An expanding polynomial of degree 4 produced 0.6664 Iteration 5 EE= -685.688505296349 Delta-E= -0.001614957923 Grad=3.064D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856885052963D+02 DE= 0.00D+00 ILin= 2 X=6.664D-01 Y=-6.856887420912D+02 DE=-2.37D-04 ILin= 3 X=9.424D-01 Y=-6.856883771700D+02 DE= 1.28D-04 An expanding polynomial of degree 3 produced 0.4330 Iteration 6 EE= -685.688838915953 Delta-E= -0.000333619604 Grad=1.445D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856888389160D+02 DE= 0.00D+00 ILin= 2 X=4.330D-01 Y=-6.856889037535D+02 DE=-6.48D-05 ILin= 3 X=6.124D-01 Y=-6.856889097749D+02 DE=-7.09D-05 ILin= 4 X=8.660D-01 Y=-6.856888974744D+02 DE=-5.86D-05 An expanding polynomial of degree 4 produced 0.6112 Iteration 7 EE= -685.688909775107 Delta-E= -0.000070859154 Grad=6.930D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.17D-04 Max=3.76D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.07D-04 Max=2.46D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-05 Max=8.91D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-05 Max=2.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.51D-06 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.10D-07 Max=1.44D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-07 Max=4.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-07 Max=2.47D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.17D-08 Max=4.83D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-08 Max=4.63D-07 LinEq1: Iter= 11 NonCon= 1 RMS=5.57D-09 Max=1.10D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.62D-09 Max=6.48D-08 Linear equations converged to 8.944D-09 8.944D-08 after 12 iterations. Angle between quadratic step and gradient= 56.33 degrees. ILin= 1 X=0.000D+00 Y=-6.856889097751D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856889341127D+02 DE=-2.43D-05 ILin= 3 X=1.414D+00 Y=-6.856889299289D+02 DE=-2.02D-05 An expanding polynomial of degree 3 produced 0.9997 Iteration 8 EE= -685.688934112694 Delta-E= -0.000024337587 Grad=8.970D-06 QCNR: CnvC1=8.97D-11 CnvC2=8.97D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-07 Max=4.15D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-07 Max=2.21D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-08 Max=1.68D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-08 Max=6.16D-07 LinEq1: Iter= 4 NonCon= 1 RMS=8.24D-09 Max=1.38D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.09D-09 Max=1.91D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.42D-09 Max=4.66D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.70D-09 Max=4.83D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.61D-10 Max=1.72D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-10 Max=4.29D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-10 Max=1.95D-09 LinEq1: Iter= 11 NonCon= 1 RMS=5.38D-11 Max=9.28D-10 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-11 Max=3.79D-10 Linear equations converged to 8.970D-11 8.970D-10 after 12 iterations. Angle between quadratic step and gradient= 59.14 degrees. ILin= 1 X=0.000D+00 Y=-6.856889341127D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856889341128D+02 DE=-5.84D-11 Iteration 9 EE= -685.688934112753 Delta-E= -0.000000000058 Grad=1.191D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.688934113 a.u. after 9 cycles Convg = 0.1191D-06 52 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 21:10:48 2008, MaxMem= 62914560 cpu: 508.5 (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 -- -14.24703 -10.14433 -10.14149 -10.11897 -10.11824 Alpha occ. eigenvalues -- -10.11224 -3.44941 -3.43615 -3.43605 -2.08987 Alpha occ. eigenvalues -- -2.08738 -2.08678 -2.07664 -2.07607 -2.07318 Alpha occ. eigenvalues -- -2.07302 -2.07283 -2.07274 -0.85814 -0.71289 Alpha occ. eigenvalues -- -0.67567 -0.54125 -0.53717 -0.43687 -0.38978 Alpha occ. eigenvalues -- -0.38232 -0.34509 -0.30858 -0.30671 -0.27584 Alpha occ. eigenvalues -- -0.21027 -0.19577 -0.19146 -0.19058 -0.17834 Alpha occ. eigenvalues -- -0.17541 -0.17524 -0.16793 -0.16545 -0.16505 Alpha occ. eigenvalues -- -0.16233 -0.16055 -0.16046 -0.15975 -0.15968 Alpha occ. eigenvalues -- -0.14972 -0.14940 -0.14266 -0.07338 -0.03348 Alpha virt. eigenvalues -- 0.05375 0.05919 0.06923 0.08786 0.08813 Alpha virt. eigenvalues -- 0.09772 0.10761 0.11043 0.13825 0.14383 Alpha virt. eigenvalues -- 0.14776 0.15625 0.19293 0.20487 0.20648 Alpha virt. eigenvalues -- 0.21302 0.21579 0.22923 0.24110 0.25872 Alpha virt. eigenvalues -- 0.26195 0.27148 0.27699 0.28342 0.29402 Alpha virt. eigenvalues -- 0.30849 0.32765 0.34025 0.38021 0.38625 Alpha virt. eigenvalues -- 0.39489 0.42407 0.43990 0.44050 0.45475 Alpha virt. eigenvalues -- 0.46493 0.48741 0.50641 0.51052 0.53460 Alpha virt. eigenvalues -- 0.54102 0.54209 0.56333 0.58374 0.64285 Alpha virt. eigenvalues -- 0.65918 0.65958 0.67199 0.68595 0.72617 Alpha virt. eigenvalues -- 0.72979 0.73584 0.74071 0.74602 0.75140 Alpha virt. eigenvalues -- 0.76885 0.78310 0.78572 0.79277 0.79877 Alpha virt. eigenvalues -- 0.80783 0.82915 0.89620 0.95263 0.96464 Alpha virt. 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7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5PY 0.00312 117 5PZ 0.00000 0.00486 118 6PX 0.00000 0.00000 0.01553 119 6PY 0.00074 0.00000 0.00000 0.00272 120 6PZ 0.00000 0.00230 0.00000 0.00000 0.00883 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7D 0 1.49605 122 7D+1 0.00000 1.48372 123 7D-1 0.00000 0.00000 1.49854 124 7D+2 0.00000 0.00000 0.00000 1.49099 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.49367 126 8D 0 0.18366 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.18005 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.18406 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.18195 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.18293 126 127 128 129 130 126 8D 0 0.12564 127 8D+1 0.00000 0.12178 128 8D-1 0.00000 0.00000 0.12596 129 8D+2 0.00000 0.00000 0.00000 0.12379 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.12486 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.75714 3 3S 0.48823 4 4PX 0.95975 5 4PY 0.75290 6 4PZ 0.86909 7 5PX 0.16576 8 5PY 0.23759 9 5PZ 0.10366 10 2 C 1S 1.99819 11 2S 0.75139 12 3S 0.51037 13 4PX 0.91100 14 4PY 0.74377 15 4PZ 0.96113 16 5PX -0.06865 17 5PY 0.23174 18 5PZ 0.12570 19 3 C 1S 1.99818 20 2S 0.75834 21 3S 0.50239 22 4PX 0.94948 23 4PY 0.70975 24 4PZ 0.93670 25 5PX 0.06592 26 5PY 0.20266 27 5PZ 0.00717 28 4 C 1S 1.99818 29 2S 0.74812 30 3S 0.50154 31 4PX 0.93566 32 4PY 0.75937 33 4PZ 0.92431 34 5PX 0.11476 35 5PY 0.25617 36 5PZ -0.03531 37 5 C 1S 1.99810 38 2S 0.75662 39 3S 0.48115 40 4PX 0.87414 41 4PY 0.75627 42 4PZ 0.95305 43 5PX 0.11443 44 5PY 0.23641 45 5PZ 0.15224 46 6 N 1S 1.99870 47 2S 0.87978 48 3S 0.72478 49 4PX 1.08088 50 4PY 0.82009 51 4PZ 1.03678 52 5PX 0.15318 53 5PY 0.28401 54 5PZ 0.06531 55 7 H 1S 0.51310 56 2S 0.21344 57 8 H 1S 0.52550 58 2S 0.25116 59 9 H 1S 0.51456 60 2S 0.23160 61 10 H 1S 0.52109 62 2S 0.25723 63 11 H 1S 0.52611 64 2S 0.25871 65 12 Ag 1S 1.98949 66 2S 0.90380 67 3S 0.36336 68 4PX 1.99745 69 4PY 1.99767 70 4PZ 1.99758 71 5PX 0.01795 72 5PY 0.01076 73 5PZ 0.01627 74 6PX 0.02091 75 6PY 0.00182 76 6PZ 0.01135 77 7D 0 1.67922 78 7D+1 1.67104 79 7D-1 1.68420 80 7D+2 1.67483 81 7D-2 1.67795 82 8D 0 0.31303 83 8D+1 0.30969 84 8D-1 0.31229 85 8D+2 0.30965 86 8D-2 0.31139 87 13 Ag 1S 1.98774 88 2S 0.71934 89 3S 0.25437 90 4PX 1.99803 91 4PY 1.99783 92 4PZ 1.99786 93 5PX 0.17359 94 5PY 0.03052 95 5PZ 0.07510 96 6PX 0.20383 97 6PY 0.02234 98 6PZ 0.07138 99 7D 0 1.68392 100 7D+1 1.66923 101 7D-1 1.68910 102 7D+2 1.67783 103 7D-2 1.68220 104 8D 0 0.30543 105 8D+1 0.30599 106 8D-1 0.30528 107 8D+2 0.30334 108 8D-2 0.30400 109 14 Ag 1S 1.98953 110 2S 0.90312 111 3S 0.35401 112 4PX 1.99746 113 4PY 1.99767 114 4PZ 1.99758 115 5PX 0.02176 116 5PY 0.01073 117 5PZ 0.01216 118 6PX 0.02434 119 6PY 0.00169 120 6PZ 0.00767 121 7D 0 1.68093 122 7D+1 1.66853 123 7D-1 1.68350 124 7D+2 1.67570 125 7D-2 1.67852 126 8D 0 0.31251 127 8D+1 0.30915 128 8D-1 0.31201 129 8D+2 0.31095 130 8D-2 0.31188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459062 0.388240 -0.088186 -0.041810 -0.232875 0.518943 2 C 0.388240 5.181456 0.519147 -0.046125 -0.036933 -0.044307 3 C -0.088186 0.519147 5.033471 0.516879 -0.098152 -0.040945 4 C -0.041810 -0.046125 0.516879 5.211367 0.400997 -0.046512 5 C -0.232875 -0.036933 -0.098152 0.400997 5.436106 0.528296 6 N 0.518943 -0.044307 -0.040945 -0.046512 0.528296 6.189709 7 H 0.003794 -0.021809 0.316551 -0.030715 0.003427 -0.000340 8 H 0.332636 -0.056750 0.004179 -0.001733 0.007983 -0.034444 9 H -0.017445 0.289250 -0.011678 0.005683 0.001592 0.003422 10 H 0.001724 0.004996 -0.010084 0.293110 -0.017289 0.003743 11 H 0.008535 -0.001903 0.003882 -0.058550 0.329942 -0.033643 12 Ag 0.000967 -0.007676 -0.001109 0.000607 0.000169 0.000140 13 Ag -0.001748 -0.001374 -0.007489 -0.002197 -0.000605 -0.000624 14 Ag 0.000400 -0.001580 -0.005881 0.001790 -0.000231 0.000058 7 8 9 10 11 12 1 C 0.003794 0.332636 -0.017445 0.001724 0.008535 0.000967 2 C -0.021809 -0.056750 0.289250 0.004996 -0.001903 -0.007676 3 C 0.316551 0.004179 -0.011678 -0.010084 0.003882 -0.001109 4 C -0.030715 -0.001733 0.005683 0.293110 -0.058550 0.000607 5 C 0.003427 0.007983 0.001592 -0.017289 0.329942 0.000169 6 N -0.000340 -0.034444 0.003422 0.003743 -0.033643 0.000140 7 H 0.436918 -0.000078 -0.002458 -0.001856 -0.000076 -0.000476 8 H -0.000078 0.520339 0.003658 0.000007 0.000027 0.001041 9 H -0.002458 0.003658 0.458096 -0.000077 0.000005 0.012946 10 H -0.001856 0.000007 -0.000077 0.497572 0.004137 0.000119 11 H -0.000076 0.000027 0.000005 0.004137 0.532478 0.000047 12 Ag -0.000476 0.001041 0.012946 0.000119 0.000047 18.929805 13 Ag 0.017046 -0.000248 0.002127 0.000246 -0.000186 0.281825 14 Ag 0.006608 0.000042 0.001041 0.001968 0.000120 0.053310 13 14 1 C -0.001748 0.000400 2 C -0.001374 -0.001580 3 C -0.007489 -0.005881 4 C -0.002197 0.001790 5 C -0.000605 -0.000231 6 N -0.000624 0.000058 7 H 0.017046 0.006608 8 H -0.000248 0.000042 9 H 0.002127 0.001041 10 H 0.000246 0.001968 11 H -0.000186 0.000120 12 Ag 0.281825 0.053310 13 Ag 18.893116 0.278334 14 Ag 0.278334 18.925426 Mulliken atomic charges: 1 1 C -0.332236 2 C -0.164632 3 C -0.130586 4 C -0.202791 5 C -0.322426 6 N -0.043496 7 H 0.273464 8 H 0.223339 9 H 0.253837 10 H 0.221682 11 H 0.215185 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.108897 2 C 0.089206 3 C 0.142878 4 C 0.018891 5 C -0.107241 6 N -0.043496 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 5501.5789 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1514 Y= 0.7297 Z= 15.2825 Tot= 15.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.4735 YY= -108.5704 ZZ= -179.7300 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4511 YY= 33.3542 ZZ= -37.8053 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7941 YYY= 26.5784 ZZZ= 1086.2046 XYY= -11.2524 XXY= -2.3118 XXZ= 284.2176 XZZ= -48.0245 YZZ= 48.5432 YYZ= 255.6206 XYZ= -17.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3260.8944 YYYY= -320.1485 ZZZZ= -8844.1180 XXXY= 224.7046 XXXZ= -629.2411 YYYX= 213.7912 YYYZ= -269.6628 ZZZX= -129.1314 ZZZY= -463.5270 XXYY= -565.7354 XXZZ= -1989.3122 YYZZ= -1297.8147 XXYZ= -70.8082 YYXZ= -120.0885 ZZXY= 152.3403 N-N= 6.083716850474D+02 E-N=-2.746039864471D+03 KE= 4.086387607044D+02 Orbital energies and kinetic energies (alpha): 1 2 46 O -0.14972 3.52496 47 O -0.14940 3.52742 48 O -0.14266 3.43341 49 O -0.07338 0.49936 50 O -0.03348 0.36725 51 V 0.05375 0.32354 52 V 0.05919 1.52438 53 V 0.06923 1.33486 54 V 0.08786 0.19588 55 V 0.08813 0.14059 Total kinetic energy from orbitals= 4.086387607044D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 21:10:49 2008, MaxMem= 62914560 cpu: 1.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 21:11:03 2008, MaxMem= 62914560 cpu: 6.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 21:11:03 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 Sun May 18 21:11:46 2008, MaxMem= 62914560 cpu: 42.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.52994530D-01 2.87095541D-01 6.01260942D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001984 -0.000004172 0.000004436 2 6 0.000000039 -0.000003213 0.000002272 3 6 -0.000000082 0.000001156 -0.000000858 4 6 -0.000002155 0.000004502 -0.000001818 5 6 -0.000003939 0.000003209 0.000000660 6 7 -0.000004000 -0.000001019 0.000003657 7 1 0.000001439 0.000002024 -0.000002613 8 1 -0.000002005 -0.000007502 0.000006932 9 1 0.000001568 -0.000005804 0.000003037 10 1 -0.000002228 0.000007863 -0.000004163 11 1 -0.000005638 0.000005639 0.000000018 12 47 0.000007002 -0.000010173 0.000002131 13 47 0.000006397 -0.000001466 -0.000003810 14 47 0.000005587 0.000008956 -0.000009881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010173 RMS 0.000004582 Leave Link 716 at Sun May 18 21:11:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000048 RMS 0.000000013 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 --- 0.00120 0.01975 0.01976 0.01977 0.01977 Eigenvalues --- 0.02026 0.02082 0.02102 0.02177 0.02215 Eigenvalues --- 0.08256 0.08289 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23488 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34991 0.35030 0.35058 0.35169 0.35188 Eigenvalues --- 0.40550 0.41866 0.44230 0.44272 0.50952 Eigenvalues --- 0.522601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66111 0.00000 0.00000 0.00000 0.00000 2.66111 R2 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R5 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R6 2.66163 0.00000 0.00000 0.00000 0.00000 2.66163 R7 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R8 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R9 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R10 2.56868 0.00000 0.00000 0.00000 0.00000 2.56868 R11 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R12 12.96299 0.00000 0.00000 0.00000 0.00000 12.96299 R13 5.13086 0.00000 0.00000 0.00000 0.00000 5.13086 R14 5.12724 0.00000 0.00000 0.00000 0.00000 5.12724 A1 2.15303 0.00000 0.00000 0.00000 0.00000 2.15303 A2 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A3 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A4 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A5 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A6 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A7 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A8 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A9 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A10 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 A11 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A12 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A13 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A14 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A15 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A16 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A17 0.35899 0.00000 0.00000 0.00000 0.00000 0.35899 A18 1.69002 0.00000 0.00000 0.00000 0.00000 1.69002 A19 3.04269 0.00000 0.00000 0.00000 0.00000 3.04269 A20 3.07553 0.00000 0.00000 0.00000 0.00000 3.07553 A21 1.30586 0.00000 0.00000 0.00000 0.00000 1.30586 A22 3.12628 0.00000 0.00000 0.00000 0.00000 3.12628 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D3 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D4 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D5 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D6 0.02211 0.00000 0.00000 0.00000 0.00000 0.02211 D7 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D8 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11934 D9 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D10 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D11 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D12 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D13 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D14 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D15 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D18 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D19 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D20 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D21 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D22 -0.00798 0.00000 0.00000 0.00000 0.00000 -0.00798 D23 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D24 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.741645D-14 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) 1.3606 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4084 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3593 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,12) 6.8597 -DE/DX = 0.0 ! ! R13 R(12,13) 2.7151 -DE/DX = 0.0 ! ! R14 R(13,14) 2.7132 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3596 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7628 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.8777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6666 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9873 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.3461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5302 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4366 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.0332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.8336 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.7723 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.2145 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9034 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.8821 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3956 -DE/DX = 0.0 ! ! A17 A(1,6,12) 20.5688 -DE/DX = 0.0 ! ! A18 A(5,6,12) 96.8312 -DE/DX = 0.0 ! ! A19 L(12,13,14,-2,-1) 174.3336 -DE/DX = 0.0 ! ! A20 L(12,13,14,-1,-2) 176.2149 -DE/DX = 0.0 ! ! A21 L(6,12,13,5,-1) 74.8203 -DE/DX = 0.0 ! ! A22 L(6,12,13,5,-2) 179.1225 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0139 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.962 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9948 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0293 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0057 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 1.2665 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9974 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -178.7251 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0092 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.9944 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9668 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) -0.0295 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0025 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9958 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9938 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0112 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9871 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9955 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0062 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0071 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -0.4572 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9913 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 179.5411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Sun May 18 21:11:49 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 3.161629 -0.270376 0.123610 2 6 0 2.109014 -0.215957 -0.810232 3 6 0 0.814051 0.095811 -0.351473 4 6 0 0.627933 0.339718 1.023177 5 6 0 1.740453 0.262650 1.883430 6 7 0 2.994706 -0.036937 1.453588 7 1 0 -0.020388 0.145696 -1.048072 8 1 0 4.174889 -0.507828 -0.193276 9 1 0 2.286036 -0.410050 -1.864945 10 1 0 -0.355457 0.583244 1.416530 11 1 0 1.634985 0.444610 2.951379 12 47 0 1.422026 -0.806990 -5.178868 13 47 0 -0.915187 -0.144515 -3.966219 14 47 0 -3.118962 0.520924 -2.530215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408198 0.000000 3 C 2.422998 1.408755 0.000000 4 C 2.757001 2.421522 1.408472 0.000000 5 C 2.323968 2.760566 2.425046 1.408431 0.000000 6 N 1.360588 2.437494 2.833923 2.434900 1.359289 7 H 3.416312 2.172951 1.088130 2.178999 3.421688 8 H 1.087886 2.175698 3.418280 3.844345 3.291326 9 H 2.177274 1.086935 2.170998 3.413606 3.847142 10 H 3.843203 3.416257 2.175127 1.086779 2.171087 11 H 3.292131 3.848476 3.421173 2.177870 1.088460 12 Ag 5.606286 4.461642 4.948578 6.356955 7.149936 13 Ag 5.776069 4.371630 4.014276 5.244976 6.437127 14 Ag 6.864020 5.552753 4.516218 5.167074 6.569695 6 7 8 9 10 6 N 0.000000 7 H 3.922046 0.000000 8 H 2.080080 4.331064 0.000000 9 H 3.413808 2.509128 2.524243 0.000000 10 H 3.407285 2.525468 4.930107 4.328071 0.000000 11 H 2.079448 4.338804 4.152963 4.934702 2.517308 12 Ag 6.859721 4.477906 5.702971 3.447631 6.970759 13 Ag 6.683797 3.066018 6.346335 3.838449 5.460487 14 Ag 7.318390 3.455243 7.727864 5.524790 4.818469 11 12 13 14 11 H 0.000000 12 Ag 8.228776 0.000000 13 Ag 7.396188 2.715134 0.000000 14 Ag 7.256287 5.422112 2.713217 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1-) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 0.3062770 0.2738771 0.1445876 Leave Link 202 at Sun May 18 21:12:01 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 -- -14.24703 -10.14433 -10.14149 -10.11897 -10.11824 Alpha occ. eigenvalues -- -10.11224 -3.44941 -3.43615 -3.43605 -2.08987 Alpha occ. eigenvalues -- -2.08738 -2.08678 -2.07664 -2.07607 -2.07318 Alpha occ. eigenvalues -- -2.07302 -2.07283 -2.07274 -0.85814 -0.71289 Alpha occ. eigenvalues -- -0.67567 -0.54125 -0.53717 -0.43687 -0.38978 Alpha occ. eigenvalues -- -0.38232 -0.34509 -0.30858 -0.30671 -0.27584 Alpha occ. eigenvalues -- -0.21027 -0.19577 -0.19146 -0.19058 -0.17834 Alpha occ. eigenvalues -- -0.17541 -0.17524 -0.16793 -0.16545 -0.16505 Alpha occ. eigenvalues -- -0.16233 -0.16055 -0.16046 -0.15975 -0.15968 Alpha occ. eigenvalues -- -0.14972 -0.14940 -0.14266 -0.07338 -0.03348 Alpha virt. eigenvalues -- 0.05375 0.05919 0.06923 0.08786 0.08813 Alpha virt. eigenvalues -- 0.09772 0.10761 0.11043 0.13825 0.14383 Alpha virt. eigenvalues -- 0.14776 0.15625 0.19293 0.20487 0.20648 Alpha virt. eigenvalues -- 0.21302 0.21579 0.22923 0.24110 0.25872 Alpha virt. eigenvalues -- 0.26195 0.27148 0.27699 0.28342 0.29402 Alpha virt. eigenvalues -- 0.30849 0.32765 0.34025 0.38021 0.38625 Alpha virt. eigenvalues -- 0.39489 0.42407 0.43990 0.44050 0.45475 Alpha virt. eigenvalues -- 0.46493 0.48741 0.50641 0.51052 0.53460 Alpha virt. eigenvalues -- 0.54102 0.54209 0.56333 0.58374 0.64285 Alpha virt. eigenvalues -- 0.65918 0.65958 0.67199 0.68595 0.72617 Alpha virt. eigenvalues -- 0.72979 0.73584 0.74071 0.74602 0.75140 Alpha virt. eigenvalues -- 0.76885 0.78310 0.78572 0.79277 0.79877 Alpha virt. eigenvalues -- 0.80783 0.82915 0.89620 0.95263 0.96464 Alpha virt. eigenvalues -- 0.98907 1.00787 1.01113 1.16342 1.18129 Alpha virt. eigenvalues -- 1.21691 1.24208 1.28974 1.32181 1.38353 Alpha virt. eigenvalues -- 1.49415 1.56269 1.74956 1.82301 1.86185 Molecular Orbital Coefficients 46 47 48 49 50 O O O O O EIGENVALUES -- -0.14972 -0.14940 -0.14266 -0.07338 -0.03348 1 1 C 1S -0.00021 0.00000 -0.00023 -0.00030 -0.00228 2 2S -0.00045 0.00001 0.00095 -0.00100 0.00601 3 3S 0.01153 -0.00017 0.00034 0.01440 0.00955 4 4PX 0.00156 -0.00013 0.00311 0.00005 -0.01364 5 4PY 0.00009 -0.00065 0.00022 0.00030 0.00126 6 4PZ 0.00273 0.00008 0.00582 0.00060 -0.01081 7 5PX -0.00705 0.00010 0.00116 -0.00193 -0.00607 8 5PY 0.00174 0.00027 -0.00064 -0.00039 0.00148 9 5PZ 0.00269 0.00002 -0.00236 -0.00593 0.00023 10 2 C 1S 0.00005 0.00000 0.00006 0.00448 0.00792 11 2S 0.00217 -0.00002 -0.00025 -0.01116 -0.01659 12 3S -0.01783 0.00023 -0.00347 -0.04522 -0.07955 13 4PX -0.00200 -0.00003 -0.00302 -0.01266 0.00357 14 4PY -0.00019 -0.00020 -0.00053 0.00775 0.00503 15 4PZ -0.00336 0.00005 -0.00708 0.03452 0.03596 16 5PX 0.00177 -0.00014 -0.00123 -0.02571 0.00867 17 5PY -0.00289 -0.00128 -0.00062 0.00730 0.00287 18 5PZ -0.01625 0.00031 -0.00587 0.01665 0.03007 19 3 C 1S 0.00030 0.00000 0.00169 0.00991 -0.00567 20 2S -0.00158 0.00001 -0.00479 -0.02460 0.01228 21 3S 0.00589 -0.00004 -0.00599 -0.07634 0.04922 22 4PX 0.00232 -0.00003 0.00728 0.04994 -0.02011 23 4PY -0.00011 -0.00008 0.00017 -0.00314 0.00095 24 4PZ 0.00236 0.00000 0.01002 0.03965 -0.02005 25 5PX 0.01496 0.00004 0.01222 0.03208 0.00723 26 5PY -0.00223 0.00093 -0.00132 -0.00413 -0.00687 27 5PZ 0.00393 -0.00029 0.00663 0.01204 -0.03631 28 4 C 1S 0.00023 0.00000 -0.00050 -0.00120 -0.00075 29 2S -0.00053 -0.00001 0.00133 0.00261 -0.00024 30 3S -0.00514 0.00013 -0.00028 0.00589 0.03066 31 4PX -0.00154 0.00012 -0.00485 0.00265 -0.00701 32 4PY -0.00008 0.00056 -0.00030 -0.00227 0.00333 33 4PZ -0.00237 -0.00007 -0.00857 -0.01212 0.01148 34 5PX -0.00478 0.00008 -0.00544 -0.00757 -0.00745 35 5PY 0.00002 -0.00011 0.00101 -0.00016 0.00300 36 5PZ -0.00579 -0.00001 -0.00043 -0.01092 0.00897 37 5 C 1S -0.00025 0.00000 -0.00001 0.00203 0.00063 38 2S 0.00059 0.00000 0.00018 -0.00669 -0.00104 39 3S 0.00410 -0.00007 -0.00033 -0.00033 -0.00745 40 4PX 0.00257 0.00009 0.00667 0.00888 -0.00314 41 4PY -0.00033 0.00057 -0.00065 -0.00077 0.00044 42 4PZ 0.00073 -0.00009 0.00345 0.00710 0.00046 43 5PX -0.00431 0.00007 0.00077 0.00408 0.00183 44 5PY 0.00090 0.00042 -0.00041 -0.00134 0.00012 45 5PZ 0.00051 -0.00004 -0.00192 -0.00297 0.00409 46 6 N 1S 0.00097 -0.00001 0.00184 0.00109 -0.00054 47 2S -0.00191 0.00001 -0.00426 -0.00289 0.00128 48 3S -0.00540 0.00005 -0.00578 -0.00843 0.00086 49 4PX -0.00515 0.00001 -0.01025 0.00373 0.00300 50 4PY 0.00027 -0.00015 0.00044 0.00057 0.00082 51 4PZ -0.00477 0.00005 -0.00940 0.00882 0.01048 52 5PX -0.00249 -0.00006 -0.00504 0.00400 0.00083 53 5PY 0.00047 -0.00031 0.00016 -0.00001 0.00079 54 5PZ -0.00001 0.00005 -0.00503 0.00516 0.00730 55 7 H 1S -0.00080 0.00001 -0.00479 -0.01132 0.00597 56 2S 0.00079 -0.00007 0.00240 0.03586 -0.01704 57 8 H 1S 0.00084 -0.00001 0.00208 0.00414 -0.00095 58 2S 0.00461 -0.00001 0.00141 0.00884 0.00065 59 9 H 1S 0.00157 0.00000 0.00291 -0.00461 -0.00969 60 2S -0.00186 -0.00009 -0.00264 0.03345 0.03257 61 10 H 1S 0.00053 -0.00001 0.00191 0.00447 0.00147 62 2S 0.00031 0.00004 0.00001 0.01055 -0.01170 63 11 H 1S 0.00127 -0.00001 0.00315 0.00266 -0.00283 64 2S 0.00090 -0.00002 0.00606 0.00956 -0.00758 65 12 Ag 1S 0.00005 -0.00001 0.00118 -0.00230 0.00820 66 2S -0.00427 -0.00010 -0.04482 0.29348 0.41332 67 3S 0.00095 -0.00008 -0.11932 0.15467 0.13563 68 4PX 0.00371 -0.00214 -0.01544 0.02312 0.00525 69 4PY 0.00082 -0.01039 0.00427 -0.00681 -0.00162 70 4PZ 0.01020 0.00161 0.00717 -0.01352 -0.00324 71 5PX -0.00840 0.00511 0.04452 -0.01879 0.02632 72 5PY -0.00201 0.02476 -0.01257 0.00653 -0.00632 73 5PZ -0.02417 -0.00384 -0.02238 0.01686 -0.00738 74 6PX -0.00177 0.00132 0.03984 0.00581 0.07294 75 6PY -0.00122 0.00631 -0.01131 -0.00077 -0.02073 76 6PZ -0.01003 -0.00095 -0.02070 0.00244 -0.03890 77 7D 0 0.32872 0.05664 -0.11195 0.01376 0.00577 78 7D+1 -0.31908 -0.10958 -0.29486 0.06513 0.01581 79 7D-1 0.12761 -0.19495 0.08445 -0.02009 -0.00530 80 7D+2 -0.17795 0.20694 0.29787 -0.05683 -0.01937 81 7D-2 0.02003 0.40163 -0.17715 0.03518 0.01094 82 8D 0 0.09239 0.01590 -0.03154 0.00559 0.00201 83 8D+1 -0.08958 -0.03077 -0.08181 0.02038 0.00225 84 8D-1 0.03583 -0.05478 0.02332 -0.00581 -0.00035 85 8D+2 -0.05014 0.05811 0.08279 -0.01739 -0.00252 86 8D-2 0.00569 0.11277 -0.04921 0.01085 0.00147 87 13 Ag 1S 0.00000 0.00000 0.00343 0.00157 0.00024 88 2S 0.00038 0.00002 0.10420 0.41727 0.00097 89 3S 0.00287 0.00001 0.25809 0.12815 -0.00094 90 4PX -0.00259 -0.00003 -0.00031 -0.00141 -0.07007 91 4PY 0.00074 -0.00004 -0.00005 -0.00015 0.02047 92 4PZ 0.00143 0.00003 -0.00068 -0.00291 0.04081 93 5PX 0.00741 0.00008 0.00162 0.00405 0.12836 94 5PY -0.00198 0.00002 0.00044 0.00072 -0.03754 95 5PZ -0.00323 -0.00007 0.00487 0.00951 -0.07499 96 6PX -0.01174 0.00005 0.00002 -0.01458 0.13954 97 6PY 0.00340 0.00009 0.00049 0.00031 -0.04061 98 6PZ 0.00666 -0.00004 0.00331 -0.01722 -0.07988 99 7D 0 0.38240 0.06626 0.07485 0.01308 0.01160 100 7D+1 -0.24869 -0.11629 0.39538 0.08564 -0.00851 101 7D-1 0.11794 -0.22975 -0.11868 -0.02697 0.00367 102 7D+2 -0.22973 0.21248 -0.31938 -0.07138 -0.00703 103 7D-2 0.05352 0.40405 0.20198 0.04472 0.00164 104 8D 0 0.10047 0.01732 0.02043 0.00463 0.00321 105 8D+1 -0.06517 -0.03041 0.10487 0.02320 -0.00224 106 8D-1 0.03100 -0.06011 -0.03122 -0.00680 0.00100 107 8D+2 -0.06012 0.05557 -0.08413 -0.01829 -0.00191 108 8D-2 0.01398 0.10566 0.05332 0.01166 0.00046 109 14 Ag 1S 0.00007 0.00000 0.00115 -0.00255 -0.00783 110 2S 0.00426 0.00007 -0.04553 0.29369 -0.41246 111 3S -0.00372 0.00009 -0.12385 0.14819 -0.13607 112 4PX -0.00721 0.00209 0.01395 -0.02333 0.00536 113 4PY 0.00021 0.01044 -0.00432 0.00682 -0.00150 114 4PZ -0.00816 -0.00159 -0.00987 0.01377 -0.00285 115 5PX 0.01663 -0.00498 -0.04269 0.02331 0.01932 116 5PY -0.00042 -0.02485 0.01289 -0.00603 -0.00683 117 5PZ 0.01918 0.00377 0.02807 -0.00871 -0.01866 118 6PX 0.00685 -0.00129 -0.03805 -0.00104 0.06910 119 6PY -0.00036 -0.00648 0.01152 0.00140 -0.02128 120 6PZ 0.00662 0.00097 0.02507 0.00815 -0.04826 121 7D 0 0.39817 0.07109 -0.00929 0.01028 0.00112 122 7D+1 -0.14799 -0.11500 -0.36363 0.06968 -0.02035 123 7D-1 0.09721 -0.25044 0.11529 -0.02129 0.00716 124 7D+2 -0.25275 0.20104 0.23975 -0.05453 0.01504 125 7D-2 0.08033 0.37278 -0.16225 0.03479 -0.00975 126 8D 0 0.11204 0.01996 -0.00237 0.00297 0.00047 127 8D+1 -0.04163 -0.03231 -0.10126 0.02245 -0.00357 128 8D-1 0.02737 -0.07032 0.03206 -0.00666 0.00104 129 8D+2 -0.07112 0.05649 0.06616 -0.01593 0.00100 130 8D-2 0.02262 0.10477 -0.04493 0.01052 -0.00103 51 52 53 54 55 V V V V V EIGENVALUES -- 0.05375 0.05919 0.06923 0.08786 0.08813 1 1 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-0.00083 0.00075 -0.11300 0.01117 22 4PX 0.01241 0.08405 -0.00184 0.07663 -0.02032 23 4PY -0.00338 0.44896 -0.00888 -0.01158 -0.07016 24 4PZ 0.02051 -0.06812 0.00121 0.06378 0.00480 25 5PX 0.02316 0.08888 -0.00047 0.11546 -0.01912 26 5PY -0.01195 0.47610 -0.00429 -0.01035 -0.04643 27 5PZ -0.01971 -0.07316 0.00125 0.10679 -0.00359 28 4 C 1S -0.00532 -0.00005 0.00001 0.01005 -0.00100 29 2S 0.00911 0.00003 0.00006 -0.02323 0.00224 30 3S 0.08351 0.00105 -0.00060 -0.12163 0.01286 31 4PX -0.01109 -0.03651 -0.07147 0.04815 0.00179 32 4PY 0.00130 -0.19479 -0.38216 -0.00931 0.03639 33 4PZ -0.01050 0.02955 0.05818 -0.01752 -0.00346 34 5PX 0.01615 -0.04368 -0.08101 -0.01980 0.01267 35 5PY -0.00244 -0.23654 -0.43083 0.01350 0.05798 36 5PZ -0.00291 0.03579 0.06561 0.03501 -0.01160 37 5 C 1S 0.00211 0.00002 -0.00001 0.00436 -0.00034 38 2S -0.00185 -0.00002 0.00003 -0.01507 0.00123 39 3S -0.04665 -0.00069 0.00046 -0.01635 0.00074 40 4PX 0.01084 -0.04513 0.07450 0.00461 -0.00272 41 4PY 0.00231 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4PY -0.00001 0.00002 0.00000 0.00000 -0.00001 114 4PZ -0.00004 0.00000 0.00002 -0.00001 -0.00001 115 5PX 0.00082 -0.00019 -0.00108 0.00027 0.00144 116 5PY -0.00017 0.00009 -0.00010 0.00002 0.00032 117 5PZ -0.00077 -0.00008 0.00096 0.00074 0.00002 118 6PX 0.00752 -0.00058 -0.00257 0.00000 -0.00002 119 6PY -0.00064 0.00007 -0.00023 0.00000 0.00001 120 6PZ -0.00348 -0.00029 0.00380 0.00004 -0.00010 121 7D 0 0.00015 0.00001 0.00018 -0.00002 -0.00002 122 7D+1 -0.00003 0.00002 -0.00005 -0.00002 -0.00006 123 7D-1 0.00002 0.00010 0.00000 0.00000 -0.00001 124 7D+2 0.00020 0.00003 -0.00001 0.00000 -0.00005 125 7D-2 0.00000 0.00023 0.00001 0.00000 -0.00005 126 8D 0 0.00041 0.00003 0.00044 -0.00010 -0.00005 127 8D+1 -0.00010 0.00006 -0.00015 -0.00008 -0.00022 128 8D-1 0.00005 0.00025 0.00001 -0.00001 -0.00004 129 8D+2 0.00051 0.00007 -0.00003 0.00000 -0.00020 130 8D-2 0.00000 0.00058 0.00002 0.00000 -0.00014 101 102 103 104 105 101 7D-1 1.50701 102 7D+2 0.00000 1.49653 103 7D-2 0.00000 0.00000 1.50093 104 8D 0 0.00000 0.00000 0.00000 0.11999 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.11849 106 8D-1 0.18100 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.17744 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.17859 0.00000 0.00000 109 14 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00019 110 2S 0.00010 0.00061 0.00026 0.00002 0.00184 111 3S 0.00006 0.00020 0.00010 -0.00004 0.00122 112 4PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00035 113 4PY 0.00000 -0.00001 0.00000 0.00000 -0.00006 114 4PZ 0.00000 -0.00002 -0.00001 -0.00007 -0.00003 115 5PX 0.00037 0.00007 0.00032 0.00061 0.00195 116 5PY 0.00026 0.00052 0.00063 0.00006 0.00053 117 5PZ 0.00000 0.00073 0.00032 0.00148 -0.00006 118 6PX 0.00001 -0.00009 0.00000 0.00000 -0.00005 119 6PY 0.00001 0.00001 -0.00002 0.00000 0.00002 120 6PZ 0.00000 0.00000 0.00000 0.00010 -0.00025 121 7D 0 0.00000 0.00000 0.00000 -0.00007 -0.00001 122 7D+1 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 123 7D-1 0.00000 -0.00003 0.00000 0.00000 -0.00001 124 7D+2 -0.00003 0.00000 -0.00003 -0.00001 -0.00008 125 7D-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 126 8D 0 0.00000 -0.00002 -0.00001 0.00011 0.00020 127 8D+1 -0.00003 -0.00018 -0.00014 0.00010 -0.00001 128 8D-1 -0.00001 -0.00007 -0.00001 0.00001 -0.00001 129 8D+2 -0.00006 0.00000 -0.00009 0.00016 -0.00006 130 8D-2 -0.00001 -0.00008 -0.00004 0.00008 0.00004 106 107 108 109 110 106 8D-1 0.12121 107 8D+2 0.00000 0.11742 108 8D-2 0.00000 0.00000 0.11860 109 14 Ag 1S 0.00002 0.00011 0.00005 1.97930 110 2S 0.00018 0.00107 0.00044 0.00368 0.52873 111 3S 0.00014 0.00042 0.00021 0.00506 0.14971 112 4PX -0.00006 -0.00005 -0.00007 0.00000 0.00000 113 4PY -0.00001 -0.00006 -0.00003 0.00000 0.00000 114 4PZ 0.00000 -0.00012 -0.00005 0.00000 0.00000 115 5PX 0.00060 -0.00005 0.00043 0.00000 0.00000 116 5PY 0.00057 0.00095 0.00138 0.00000 0.00000 117 5PZ -0.00001 0.00119 0.00052 0.00000 0.00000 118 6PX 0.00002 -0.00020 -0.00001 0.00000 0.00000 119 6PY 0.00003 0.00003 -0.00006 0.00000 0.00000 120 6PZ -0.00001 0.00000 0.00001 0.00000 0.00000 121 7D 0 0.00000 -0.00002 -0.00001 0.00000 0.00000 122 7D+1 -0.00001 -0.00006 -0.00005 0.00000 0.00000 123 7D-1 -0.00001 -0.00003 0.00000 0.00000 0.00000 124 7D+2 -0.00003 0.00001 -0.00003 0.00000 0.00000 125 7D-2 0.00000 -0.00003 -0.00004 0.00000 0.00000 126 8D 0 0.00002 0.00009 0.00005 0.00000 0.00000 127 8D+1 0.00000 -0.00004 0.00005 0.00000 0.00000 128 8D-1 -0.00002 0.00013 0.00018 0.00000 0.00000 129 8D+2 0.00015 0.00000 0.00010 0.00000 0.00000 130 8D-2 0.00018 0.00010 0.00005 0.00000 0.00000 111 112 113 114 115 111 3S 0.13059 112 4PX 0.00000 1.99738 113 4PY 0.00000 0.00000 1.99590 114 4PZ 0.00000 0.00000 0.00000 1.99631 115 5PX 0.00000 0.00125 0.00000 0.00000 0.00940 116 5PY 0.00000 0.00000 0.00214 0.00000 0.00000 117 5PZ 0.00000 0.00000 0.00000 0.00192 0.00000 118 6PX 0.00000 -0.00015 0.00000 0.00000 0.00489 119 6PY 0.00000 0.00000 -0.00018 0.00000 0.00000 120 6PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5PY 0.00312 117 5PZ 0.00000 0.00486 118 6PX 0.00000 0.00000 0.01553 119 6PY 0.00074 0.00000 0.00000 0.00272 120 6PZ 0.00000 0.00230 0.00000 0.00000 0.00883 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7D 0 1.49605 122 7D+1 0.00000 1.48372 123 7D-1 0.00000 0.00000 1.49854 124 7D+2 0.00000 0.00000 0.00000 1.49099 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.49367 126 8D 0 0.18366 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.18005 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.18406 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.18195 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.18293 126 127 128 129 130 126 8D 0 0.12564 127 8D+1 0.00000 0.12178 128 8D-1 0.00000 0.00000 0.12596 129 8D+2 0.00000 0.00000 0.00000 0.12379 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.12486 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.75714 3 3S 0.48823 4 4PX 0.95975 5 4PY 0.75290 6 4PZ 0.86909 7 5PX 0.16576 8 5PY 0.23759 9 5PZ 0.10366 10 2 C 1S 1.99819 11 2S 0.75139 12 3S 0.51037 13 4PX 0.91100 14 4PY 0.74377 15 4PZ 0.96113 16 5PX -0.06865 17 5PY 0.23174 18 5PZ 0.12570 19 3 C 1S 1.99818 20 2S 0.75834 21 3S 0.50239 22 4PX 0.94948 23 4PY 0.70975 24 4PZ 0.93670 25 5PX 0.06592 26 5PY 0.20266 27 5PZ 0.00717 28 4 C 1S 1.99818 29 2S 0.74812 30 3S 0.50154 31 4PX 0.93566 32 4PY 0.75937 33 4PZ 0.92431 34 5PX 0.11476 35 5PY 0.25617 36 5PZ -0.03531 37 5 C 1S 1.99810 38 2S 0.75662 39 3S 0.48115 40 4PX 0.87414 41 4PY 0.75627 42 4PZ 0.95305 43 5PX 0.11443 44 5PY 0.23641 45 5PZ 0.15224 46 6 N 1S 1.99870 47 2S 0.87978 48 3S 0.72478 49 4PX 1.08088 50 4PY 0.82009 51 4PZ 1.03678 52 5PX 0.15318 53 5PY 0.28401 54 5PZ 0.06531 55 7 H 1S 0.51310 56 2S 0.21344 57 8 H 1S 0.52550 58 2S 0.25116 59 9 H 1S 0.51456 60 2S 0.23160 61 10 H 1S 0.52109 62 2S 0.25723 63 11 H 1S 0.52611 64 2S 0.25871 65 12 Ag 1S 1.98949 66 2S 0.90380 67 3S 0.36336 68 4PX 1.99745 69 4PY 1.99767 70 4PZ 1.99758 71 5PX 0.01795 72 5PY 0.01076 73 5PZ 0.01627 74 6PX 0.02091 75 6PY 0.00182 76 6PZ 0.01135 77 7D 0 1.67922 78 7D+1 1.67104 79 7D-1 1.68420 80 7D+2 1.67483 81 7D-2 1.67795 82 8D 0 0.31303 83 8D+1 0.30969 84 8D-1 0.31229 85 8D+2 0.30965 86 8D-2 0.31139 87 13 Ag 1S 1.98774 88 2S 0.71934 89 3S 0.25437 90 4PX 1.99803 91 4PY 1.99783 92 4PZ 1.99786 93 5PX 0.17359 94 5PY 0.03052 95 5PZ 0.07510 96 6PX 0.20383 97 6PY 0.02234 98 6PZ 0.07138 99 7D 0 1.68392 100 7D+1 1.66923 101 7D-1 1.68910 102 7D+2 1.67783 103 7D-2 1.68220 104 8D 0 0.30543 105 8D+1 0.30599 106 8D-1 0.30528 107 8D+2 0.30334 108 8D-2 0.30400 109 14 Ag 1S 1.98953 110 2S 0.90312 111 3S 0.35401 112 4PX 1.99746 113 4PY 1.99767 114 4PZ 1.99758 115 5PX 0.02176 116 5PY 0.01073 117 5PZ 0.01216 118 6PX 0.02434 119 6PY 0.00169 120 6PZ 0.00767 121 7D 0 1.68093 122 7D+1 1.66853 123 7D-1 1.68350 124 7D+2 1.67570 125 7D-2 1.67852 126 8D 0 0.31251 127 8D+1 0.30915 128 8D-1 0.31201 129 8D+2 0.31095 130 8D-2 0.31188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459062 0.388240 -0.088186 -0.041810 -0.232875 0.518943 2 C 0.388240 5.181456 0.519147 -0.046125 -0.036933 -0.044307 3 C -0.088186 0.519147 5.033471 0.516879 -0.098152 -0.040945 4 C -0.041810 -0.046125 0.516879 5.211367 0.400997 -0.046512 5 C -0.232875 -0.036933 -0.098152 0.400997 5.436106 0.528296 6 N 0.518943 -0.044307 -0.040945 -0.046512 0.528296 6.189709 7 H 0.003794 -0.021809 0.316551 -0.030715 0.003427 -0.000340 8 H 0.332636 -0.056750 0.004179 -0.001733 0.007983 -0.034444 9 H -0.017445 0.289250 -0.011678 0.005683 0.001592 0.003422 10 H 0.001724 0.004996 -0.010084 0.293110 -0.017289 0.003743 11 H 0.008535 -0.001903 0.003882 -0.058550 0.329942 -0.033643 12 Ag 0.000967 -0.007676 -0.001109 0.000607 0.000169 0.000140 13 Ag -0.001748 -0.001374 -0.007489 -0.002197 -0.000605 -0.000624 14 Ag 0.000400 -0.001580 -0.005881 0.001790 -0.000231 0.000058 7 8 9 10 11 12 1 C 0.003794 0.332636 -0.017445 0.001724 0.008535 0.000967 2 C -0.021809 -0.056750 0.289250 0.004996 -0.001903 -0.007676 3 C 0.316551 0.004179 -0.011678 -0.010084 0.003882 -0.001109 4 C -0.030715 -0.001733 0.005683 0.293110 -0.058550 0.000607 5 C 0.003427 0.007983 0.001592 -0.017289 0.329942 0.000169 6 N -0.000340 -0.034444 0.003422 0.003743 -0.033643 0.000140 7 H 0.436918 -0.000078 -0.002458 -0.001856 -0.000076 -0.000476 8 H -0.000078 0.520339 0.003658 0.000007 0.000027 0.001041 9 H -0.002458 0.003658 0.458096 -0.000077 0.000005 0.012946 10 H -0.001856 0.000007 -0.000077 0.497572 0.004137 0.000119 11 H -0.000076 0.000027 0.000005 0.004137 0.532478 0.000047 12 Ag -0.000476 0.001041 0.012946 0.000119 0.000047 18.929805 13 Ag 0.017046 -0.000248 0.002127 0.000246 -0.000186 0.281825 14 Ag 0.006608 0.000042 0.001041 0.001968 0.000120 0.053310 13 14 1 C -0.001748 0.000400 2 C -0.001374 -0.001580 3 C -0.007489 -0.005881 4 C -0.002197 0.001790 5 C -0.000605 -0.000231 6 N -0.000624 0.000058 7 H 0.017046 0.006608 8 H -0.000248 0.000042 9 H 0.002127 0.001041 10 H 0.000246 0.001968 11 H -0.000186 0.000120 12 Ag 0.281825 0.053310 13 Ag 18.893116 0.278334 14 Ag 0.278334 18.925426 Mulliken atomic charges: 1 1 C -0.332236 2 C -0.164632 3 C -0.130586 4 C -0.202791 5 C -0.322426 6 N -0.043496 7 H 0.273464 8 H 0.223339 9 H 0.253837 10 H 0.221682 11 H 0.215185 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.108897 2 C 0.089206 3 C 0.142878 4 C 0.018891 5 C -0.107241 6 N -0.043496 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 5501.5789 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1514 Y= 0.7297 Z= 15.2825 Tot= 15.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.4735 YY= -108.5704 ZZ= -179.7300 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4511 YY= 33.3542 ZZ= -37.8053 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7941 YYY= 26.5784 ZZZ= 1086.2046 XYY= -11.2524 XXY= -2.3118 XXZ= 284.2176 XZZ= -48.0245 YZZ= 48.5432 YYZ= 255.6206 XYZ= -17.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3260.8944 YYYY= -320.1485 ZZZZ= -8844.1180 XXXY= 224.7046 XXXZ= -629.2411 YYYX= 213.7912 YYYZ= -269.6628 ZZZX= -129.1314 ZZZY= -463.5270 XXYY= -565.7354 XXZZ= -1989.3122 YYZZ= -1297.8147 XXYZ= -70.8082 YYXZ= -120.0885 ZZXY= 152.3403 N-N= 6.083716850474D+02 E-N=-2.746039864471D+03 KE= 4.086387607044D+02 Orbital energies and kinetic energies (alpha): 1 2 46 O -0.14972 3.52496 47 O -0.14940 3.52742 48 O -0.14266 3.43341 49 O -0.07338 0.49936 50 O -0.03348 0.36725 51 V 0.05375 0.32354 52 V 0.05919 1.52438 53 V 0.06923 1.33486 54 V 0.08786 0.19588 55 V 0.08813 0.14059 Total kinetic energy from orbitals= 4.086387607044D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 21:12:02 2008, MaxMem= 62914560 cpu: 1.2 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M63\FOpt\RB3LYP\LANL2DZ\C5H5Ag3N1(1-)\VNAMENSKIY\18-May-2008\ 0\\#P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) SCF(MaxCycles=900,Tig ht,QC) Freq=Raman Int=FineGrid nosymm # Pop=Regular Geom=AllCheck\\p3A gm1.wfn\\-1,1\C,3.1616291533,-0.2703757686,0.1236096041\C,2.1090140511 ,-0.2159571159,-0.8102324726\C,0.8140506355,0.0958109029,-0.3514729491 \C,0.6279325041,0.3397175118,1.023176857\C,1.7404530305,0.2626502923,1 .8834304414\N,2.9947055595,-0.0369368539,1.4535875296\H,-0.020388063,0 .1456963742,-1.0480724666\H,4.1748888754,-0.5078282277,-0.1932763145\H ,2.2860355472,-0.410049822,-1.8649448435\H,-0.3554574201,0.5832441468, 1.4165303896\H,1.6349848362,0.4446098056,2.9513786371\Ag,1.4220257959, -0.8069903642,-5.1788677035\Ag,-0.9151870226,-0.1445150771,-3.96621908 49\Ag,-3.1189624832,0.5209241958,-2.5302146241\\Version=IA32L-G03RevD. 01\HF=-685.6889341\RMSD=0.000e+00\RMSF=4.582e-06\Thermal=0.\Dipole=1.0 212701,0.155142,2.2105772\PG=C01 [X(C5H5Ag3N1)]\\@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Leave Link 9999 at Sun May 18 21:12:03 2008, MaxMem= 62914560 cpu: 0.1 Job cpu time: 0 days 0 hours 5 minutes 9.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun May 18 21:12:04 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=900,7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,7=900,8=3,32=2,38=6/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/6=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=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,7=900,8=3,32=2,38=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 Sun May 18 21:12:05 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) ---------- p3Agm1.wfn ---------- Redundant internal coordinates taken from checkpoint file: p3Agm1.chk Charge = -1 Multiplicity = 1 C,0,3.1616291533,-0.2703757686,0.1236096041 C,0,2.1090140511,-0.2159571159,-0.8102324726 C,0,0.8140506355,0.0958109029,-0.3514729491 C,0,0.6279325041,0.3397175118,1.023176857 C,0,1.7404530305,0.2626502923,1.8834304414 N,0,2.9947055595,-0.0369368539,1.4535875296 H,0,-0.020388063,0.1456963742,-1.0480724666 H,0,4.1748888754,-0.5078282277,-0.1932763145 H,0,2.2860355472,-0.410049822,-1.8649448435 H,0,-0.3554574201,0.5832441468,1.4165303896 H,0,1.6349848362,0.4446098056,2.9513786371 Ag,0,1.4220257959,-0.8069903642,-5.1788677035 Ag,0,-0.9151870226,-0.1445150771,-3.9662190849 Ag,0,-3.1189624832,0.5209241958,-2.5302146241 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 1.5600000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 1 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sun May 18 21:12:05 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) 1.3606 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4084 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3593 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 6.8597 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.7151 calculate D2E/DX2 analytically ! ! R14 R(13,14) 2.7132 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3596 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7628 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 115.8777 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6666 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9873 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.3461 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5302 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4366 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.0332 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8336 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.7723 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.2145 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.9034 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 115.8821 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.3956 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 20.5688 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 96.8312 calculate D2E/DX2 analytically ! ! A19 L(12,13,14,-2,-1) 174.3336 calculate D2E/DX2 analytically ! ! A20 L(12,13,14,-1,-2) 176.2149 calculate D2E/DX2 analytically ! ! A21 L(6,12,13,5,-1) 74.8203 calculate D2E/DX2 analytically ! ! A22 L(6,12,13,5,-2) 179.1225 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.962 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9948 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0293 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 1.2665 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9974 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -178.7251 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0092 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.9944 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9668 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) -0.0295 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0025 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9958 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.9938 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0005 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0112 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9871 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0062 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0071 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -0.4572 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.9913 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 179.5411 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 Sun May 18 21:12:06 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 Sun May 18 21:12:07 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 3.161629 -0.270376 0.123610 2 6 0 2.109014 -0.215957 -0.810232 3 6 0 0.814051 0.095811 -0.351473 4 6 0 0.627933 0.339718 1.023177 5 6 0 1.740453 0.262650 1.883430 6 7 0 2.994706 -0.036937 1.453588 7 1 0 -0.020388 0.145696 -1.048072 8 1 0 4.174889 -0.507828 -0.193276 9 1 0 2.286036 -0.410050 -1.864945 10 1 0 -0.355457 0.583244 1.416530 11 1 0 1.634985 0.444610 2.951379 12 47 0 1.422026 -0.806990 -5.178868 13 47 0 -0.915187 -0.144515 -3.966219 14 47 0 -3.118962 0.520924 -2.530215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408198 0.000000 3 C 2.422998 1.408755 0.000000 4 C 2.757001 2.421522 1.408472 0.000000 5 C 2.323968 2.760566 2.425046 1.408431 0.000000 6 N 1.360588 2.437494 2.833923 2.434900 1.359289 7 H 3.416312 2.172951 1.088130 2.178999 3.421688 8 H 1.087886 2.175698 3.418280 3.844345 3.291326 9 H 2.177274 1.086935 2.170998 3.413606 3.847142 10 H 3.843203 3.416257 2.175127 1.086779 2.171087 11 H 3.292131 3.848476 3.421173 2.177870 1.088460 12 Ag 5.606286 4.461642 4.948578 6.356955 7.149936 13 Ag 5.776069 4.371630 4.014276 5.244976 6.437127 14 Ag 6.864020 5.552753 4.516218 5.167074 6.569695 6 7 8 9 10 6 N 0.000000 7 H 3.922046 0.000000 8 H 2.080080 4.331064 0.000000 9 H 3.413808 2.509128 2.524243 0.000000 10 H 3.407285 2.525468 4.930107 4.328071 0.000000 11 H 2.079448 4.338804 4.152963 4.934702 2.517308 12 Ag 6.859721 4.477906 5.702971 3.447631 6.970759 13 Ag 6.683797 3.066018 6.346335 3.838449 5.460487 14 Ag 7.318390 3.455243 7.727864 5.524790 4.818469 11 12 13 14 11 H 0.000000 12 Ag 8.228776 0.000000 13 Ag 7.396188 2.715134 0.000000 14 Ag 7.256287 5.422112 2.713217 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1-) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 0.3062770 0.2738771 0.1445876 Leave Link 202 at Sun May 18 21:12:07 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 21:12:08 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= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 21:12:13 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 21:12:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: p3Agm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun May 18 21:12:15 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= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.688934112752 Grad=1.191D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.688934113 a.u. after 1 cycles Convg = 0.1191D-06 1 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 21:12:36 2008, MaxMem= 62914560 cpu: 20.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.87234622D-01 Leave Link 801 at Sun May 18 21:12:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 21:12:44 2008, MaxMem= 62914560 cpu: 6.8 (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 Sun May 18 21:12:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 21:18:24 2008, MaxMem= 62914560 cpu: 337.0 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 62914467 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221382. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 45 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 38 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 306.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 21:24:32 2008, MaxMem= 62914560 cpu: 366.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.24703 -10.14433 -10.14149 -10.11897 -10.11824 Alpha occ. eigenvalues -- -10.11224 -3.44941 -3.43615 -3.43605 -2.08987 Alpha occ. eigenvalues -- -2.08738 -2.08678 -2.07664 -2.07607 -2.07318 Alpha occ. eigenvalues -- -2.07302 -2.07283 -2.07274 -0.85814 -0.71289 Alpha occ. eigenvalues -- -0.67567 -0.54125 -0.53717 -0.43687 -0.38978 Alpha occ. eigenvalues -- -0.38232 -0.34509 -0.30858 -0.30671 -0.27584 Alpha occ. eigenvalues -- -0.21027 -0.19577 -0.19146 -0.19058 -0.17834 Alpha occ. eigenvalues -- -0.17541 -0.17524 -0.16793 -0.16545 -0.16505 Alpha occ. eigenvalues -- -0.16233 -0.16055 -0.16046 -0.15975 -0.15968 Alpha occ. eigenvalues -- -0.14972 -0.14940 -0.14266 -0.07338 -0.03348 Alpha virt. eigenvalues -- 0.05375 0.05919 0.06923 0.08786 0.08813 Alpha virt. eigenvalues -- 0.09772 0.10761 0.11043 0.13825 0.14383 Alpha virt. eigenvalues -- 0.14776 0.15625 0.19293 0.20487 0.20648 Alpha virt. eigenvalues -- 0.21302 0.21579 0.22923 0.24110 0.25872 Alpha virt. eigenvalues -- 0.26195 0.27148 0.27699 0.28342 0.29402 Alpha virt. eigenvalues -- 0.30849 0.32765 0.34025 0.38021 0.38625 Alpha virt. eigenvalues -- 0.39489 0.42407 0.43990 0.44050 0.45475 Alpha virt. eigenvalues -- 0.46493 0.48741 0.50641 0.51052 0.53460 Alpha virt. eigenvalues -- 0.54102 0.54209 0.56333 0.58374 0.64285 Alpha virt. eigenvalues -- 0.65918 0.65958 0.67199 0.68595 0.72617 Alpha virt. eigenvalues -- 0.72979 0.73584 0.74071 0.74602 0.75140 Alpha virt. eigenvalues -- 0.76885 0.78310 0.78572 0.79277 0.79877 Alpha virt. eigenvalues -- 0.80783 0.82915 0.89620 0.95263 0.96464 Alpha virt. eigenvalues -- 0.98907 1.00787 1.01113 1.16342 1.18129 Alpha virt. eigenvalues -- 1.21691 1.24208 1.28974 1.32181 1.38353 Alpha virt. eigenvalues -- 1.49415 1.56269 1.74956 1.82301 1.86185 Molecular Orbital Coefficients 46 47 48 49 50 O O O O O EIGENVALUES -- -0.14972 -0.14940 -0.14266 -0.07338 -0.03348 1 1 C 1S -0.00021 0.00000 -0.00023 -0.00030 -0.00228 2 2S -0.00045 0.00001 0.00095 -0.00100 0.00601 3 3S 0.01153 -0.00017 0.00034 0.01440 0.00955 4 4PX 0.00156 -0.00013 0.00311 0.00005 -0.01364 5 4PY 0.00009 -0.00065 0.00022 0.00030 0.00126 6 4PZ 0.00273 0.00008 0.00582 0.00060 -0.01081 7 5PX -0.00705 0.00010 0.00116 -0.00193 -0.00607 8 5PY 0.00174 0.00027 -0.00064 -0.00039 0.00148 9 5PZ 0.00269 0.00002 -0.00236 -0.00593 0.00023 10 2 C 1S 0.00005 0.00000 0.00006 0.00448 0.00792 11 2S 0.00217 -0.00002 -0.00025 -0.01116 -0.01659 12 3S -0.01783 0.00023 -0.00347 -0.04522 -0.07955 13 4PX -0.00200 -0.00003 -0.00302 -0.01266 0.00357 14 4PY -0.00019 -0.00020 -0.00053 0.00775 0.00503 15 4PZ -0.00336 0.00005 -0.00708 0.03452 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7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5PY 0.00312 117 5PZ 0.00000 0.00486 118 6PX 0.00000 0.00000 0.01553 119 6PY 0.00074 0.00000 0.00000 0.00272 120 6PZ 0.00000 0.00230 0.00000 0.00000 0.00883 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7D 0 1.49605 122 7D+1 0.00000 1.48372 123 7D-1 0.00000 0.00000 1.49854 124 7D+2 0.00000 0.00000 0.00000 1.49099 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.49367 126 8D 0 0.18366 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.18005 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.18406 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.18195 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.18293 126 127 128 129 130 126 8D 0 0.12564 127 8D+1 0.00000 0.12178 128 8D-1 0.00000 0.00000 0.12596 129 8D+2 0.00000 0.00000 0.00000 0.12379 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.12486 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.75714 3 3S 0.48823 4 4PX 0.95975 5 4PY 0.75290 6 4PZ 0.86909 7 5PX 0.16576 8 5PY 0.23759 9 5PZ 0.10366 10 2 C 1S 1.99819 11 2S 0.75139 12 3S 0.51037 13 4PX 0.91100 14 4PY 0.74377 15 4PZ 0.96113 16 5PX -0.06865 17 5PY 0.23174 18 5PZ 0.12570 19 3 C 1S 1.99818 20 2S 0.75834 21 3S 0.50239 22 4PX 0.94948 23 4PY 0.70975 24 4PZ 0.93670 25 5PX 0.06592 26 5PY 0.20266 27 5PZ 0.00717 28 4 C 1S 1.99818 29 2S 0.74812 30 3S 0.50154 31 4PX 0.93566 32 4PY 0.75937 33 4PZ 0.92431 34 5PX 0.11476 35 5PY 0.25617 36 5PZ -0.03531 37 5 C 1S 1.99810 38 2S 0.75662 39 3S 0.48115 40 4PX 0.87414 41 4PY 0.75627 42 4PZ 0.95305 43 5PX 0.11443 44 5PY 0.23641 45 5PZ 0.15224 46 6 N 1S 1.99870 47 2S 0.87978 48 3S 0.72478 49 4PX 1.08088 50 4PY 0.82009 51 4PZ 1.03678 52 5PX 0.15318 53 5PY 0.28401 54 5PZ 0.06531 55 7 H 1S 0.51310 56 2S 0.21344 57 8 H 1S 0.52550 58 2S 0.25116 59 9 H 1S 0.51456 60 2S 0.23160 61 10 H 1S 0.52109 62 2S 0.25723 63 11 H 1S 0.52611 64 2S 0.25871 65 12 Ag 1S 1.98949 66 2S 0.90380 67 3S 0.36336 68 4PX 1.99745 69 4PY 1.99767 70 4PZ 1.99758 71 5PX 0.01795 72 5PY 0.01076 73 5PZ 0.01627 74 6PX 0.02091 75 6PY 0.00182 76 6PZ 0.01135 77 7D 0 1.67922 78 7D+1 1.67104 79 7D-1 1.68420 80 7D+2 1.67483 81 7D-2 1.67795 82 8D 0 0.31303 83 8D+1 0.30969 84 8D-1 0.31229 85 8D+2 0.30965 86 8D-2 0.31139 87 13 Ag 1S 1.98774 88 2S 0.71934 89 3S 0.25437 90 4PX 1.99803 91 4PY 1.99783 92 4PZ 1.99786 93 5PX 0.17359 94 5PY 0.03052 95 5PZ 0.07510 96 6PX 0.20383 97 6PY 0.02234 98 6PZ 0.07138 99 7D 0 1.68392 100 7D+1 1.66923 101 7D-1 1.68910 102 7D+2 1.67783 103 7D-2 1.68220 104 8D 0 0.30543 105 8D+1 0.30599 106 8D-1 0.30528 107 8D+2 0.30334 108 8D-2 0.30400 109 14 Ag 1S 1.98953 110 2S 0.90312 111 3S 0.35401 112 4PX 1.99746 113 4PY 1.99767 114 4PZ 1.99758 115 5PX 0.02176 116 5PY 0.01073 117 5PZ 0.01216 118 6PX 0.02434 119 6PY 0.00169 120 6PZ 0.00767 121 7D 0 1.68093 122 7D+1 1.66853 123 7D-1 1.68350 124 7D+2 1.67570 125 7D-2 1.67852 126 8D 0 0.31251 127 8D+1 0.30915 128 8D-1 0.31201 129 8D+2 0.31095 130 8D-2 0.31188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459062 0.388240 -0.088186 -0.041810 -0.232875 0.518943 2 C 0.388240 5.181456 0.519147 -0.046125 -0.036933 -0.044307 3 C -0.088186 0.519147 5.033471 0.516879 -0.098152 -0.040945 4 C -0.041810 -0.046125 0.516879 5.211367 0.400997 -0.046512 5 C -0.232875 -0.036933 -0.098152 0.400997 5.436106 0.528296 6 N 0.518943 -0.044307 -0.040945 -0.046512 0.528296 6.189709 7 H 0.003794 -0.021809 0.316551 -0.030715 0.003427 -0.000340 8 H 0.332636 -0.056750 0.004179 -0.001733 0.007983 -0.034444 9 H -0.017445 0.289250 -0.011678 0.005683 0.001592 0.003422 10 H 0.001724 0.004996 -0.010084 0.293110 -0.017289 0.003743 11 H 0.008535 -0.001903 0.003882 -0.058550 0.329942 -0.033643 12 Ag 0.000967 -0.007676 -0.001109 0.000607 0.000169 0.000140 13 Ag -0.001748 -0.001374 -0.007489 -0.002197 -0.000605 -0.000624 14 Ag 0.000400 -0.001580 -0.005881 0.001790 -0.000231 0.000058 7 8 9 10 11 12 1 C 0.003794 0.332636 -0.017445 0.001724 0.008535 0.000967 2 C -0.021809 -0.056750 0.289250 0.004996 -0.001903 -0.007676 3 C 0.316551 0.004179 -0.011678 -0.010084 0.003882 -0.001109 4 C -0.030715 -0.001733 0.005683 0.293110 -0.058550 0.000607 5 C 0.003427 0.007983 0.001592 -0.017289 0.329942 0.000169 6 N -0.000340 -0.034444 0.003422 0.003743 -0.033643 0.000140 7 H 0.436918 -0.000078 -0.002458 -0.001856 -0.000076 -0.000476 8 H -0.000078 0.520339 0.003658 0.000007 0.000027 0.001041 9 H -0.002458 0.003658 0.458096 -0.000077 0.000005 0.012946 10 H -0.001856 0.000007 -0.000077 0.497572 0.004137 0.000119 11 H -0.000076 0.000027 0.000005 0.004137 0.532478 0.000047 12 Ag -0.000476 0.001041 0.012946 0.000119 0.000047 18.929805 13 Ag 0.017046 -0.000248 0.002127 0.000246 -0.000186 0.281825 14 Ag 0.006608 0.000042 0.001041 0.001968 0.000120 0.053310 13 14 1 C -0.001748 0.000400 2 C -0.001374 -0.001580 3 C -0.007489 -0.005881 4 C -0.002197 0.001790 5 C -0.000605 -0.000231 6 N -0.000624 0.000058 7 H 0.017046 0.006608 8 H -0.000248 0.000042 9 H 0.002127 0.001041 10 H 0.000246 0.001968 11 H -0.000186 0.000120 12 Ag 0.281825 0.053310 13 Ag 18.893116 0.278334 14 Ag 0.278334 18.925426 Mulliken atomic charges: 1 1 C -0.332236 2 C -0.164632 3 C -0.130586 4 C -0.202791 5 C -0.322426 6 N -0.043496 7 H 0.273464 8 H 0.223339 9 H 0.253837 10 H 0.221682 11 H 0.215185 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.108897 2 C 0.089206 3 C 0.142878 4 C 0.018891 5 C -0.107241 6 N -0.043496 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.271714 13 Ag -0.458222 14 Ag -0.261405 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.135857 2 C -0.121724 3 C 0.069370 4 C -0.125024 5 C 0.134434 6 N -0.375450 7 H 0.072478 8 H 0.023118 9 H 0.074878 10 H 0.057240 11 H 0.004834 12 Ag -0.561503 13 Ag 0.177240 14 Ag -0.565747 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158974 2 C -0.046846 3 C 0.141848 4 C -0.067784 5 C 0.139267 6 N -0.375450 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.561503 13 Ag 0.177240 14 Ag -0.565747 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5501.5789 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1514 Y= 0.7297 Z= 15.2825 Tot= 15.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.4735 YY= -108.5704 ZZ= -179.7300 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4511 YY= 33.3542 ZZ= -37.8053 XY= 4.3604 XZ= -12.6483 YZ= -4.5317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7941 YYY= 26.5784 ZZZ= 1086.2046 XYY= -11.2524 XXY= -2.3118 XXZ= 284.2176 XZZ= -48.0245 YZZ= 48.5432 YYZ= 255.6206 XYZ= -17.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3260.8944 YYYY= -320.1485 ZZZZ= -8844.1180 XXXY= 224.7046 XXXZ= -629.2411 YYYX= 213.7912 YYYZ= -269.6628 ZZZX= -129.1314 ZZZY= -463.5270 XXYY= -565.7354 XXZZ= -1989.3122 YYZZ= -1297.8147 XXYZ= -70.8082 YYXZ= -120.0885 ZZXY= 152.3403 N-N= 6.083716850474D+02 E-N=-2.746039864471D+03 KE= 4.086387607044D+02 Orbital energies and kinetic energies (alpha): 1 2 46 O -0.14972 3.52496 47 O -0.14940 3.52742 48 O -0.14266 3.43341 49 O -0.07338 0.49936 50 O -0.03348 0.36725 51 V 0.05375 0.32354 52 V 0.05919 1.52438 53 V 0.06923 1.33486 54 V 0.08786 0.19588 55 V 0.08813 0.14059 Total kinetic energy from orbitals= 4.086387607044D+02 Exact polarizability: 420.387 -65.110 191.971-100.530 41.513 308.141 Approx polarizability: 764.759-137.242 303.425-239.656 84.255 494.997 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 21:24:34 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2081 LenP2D= 13499. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun May 18 21:24:51 2008, MaxMem= 62914560 cpu: 16.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 21:24:52 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 Sun May 18 21:34:00 2008, MaxMem= 62914560 cpu: 545.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.52994530D-01 2.87095541D-01 6.01260942D+00 Polarizability= 4.20386751D+02-6.51099418D+01 1.91970909D+02 -1.00530421D+02 4.15133958D+01 3.08140512D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001985 -0.000004172 0.000004435 2 6 0.000000038 -0.000003213 0.000002271 3 6 -0.000000082 0.000001155 -0.000000861 4 6 -0.000002155 0.000004501 -0.000001819 5 6 -0.000003940 0.000003209 0.000000658 6 7 -0.000004001 -0.000001019 0.000003655 7 1 0.000001440 0.000002024 -0.000002613 8 1 -0.000002005 -0.000007502 0.000006932 9 1 0.000001568 -0.000005804 0.000003037 10 1 -0.000002228 0.000007863 -0.000004163 11 1 -0.000005638 0.000005639 0.000000018 12 47 0.000006992 -0.000010169 0.000002142 13 47 0.000006400 -0.000001466 -0.000003807 14 47 0.000005597 0.000008953 -0.000009886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010169 RMS 0.000004582 Leave Link 716 at Sun May 18 21:34:00 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 Sun May 18 21:34:03 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 21:34:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 21:34:11 2008, MaxMem= 62914560 cpu: 5.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 608.4779996781 hartrees. Leave Link 303 at Sun May 18 21:34:12 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. Leave Link 401 at Sun May 18 21:34:13 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.688078077150 Grad=1.452D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856880780771D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.856886059722D+02 DE=-5.28D-04 ILin= 3 X=4.243D-01 Y=-6.856887021588D+02 DE=-6.24D-04 ILin= 4 X=6.000D-01 Y=-6.856887154903D+02 DE=-6.37D-04 ILin= 5 X=8.485D-01 Y=-6.856884888767D+02 DE=-4.11D-04 An expanding polynomial of degree 5 produced 0.5284 Iteration 2 EE= -685.688727417130 Delta-E= -0.000649339981 Grad=8.352D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.43D-04 Max=8.07D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.93D-04 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.31D-05 Max=1.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=6.37D-05 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.70D-05 Max=8.92D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=5.51D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.35D-05 Max=2.47D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.18D-06 Max=9.28D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.54D-07 Max=1.83D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.88D-07 Max=1.40D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-07 Max=5.87D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-07 Max=2.75D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.27D-08 Max=1.37D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.24D-08 Max=3.76D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.70D-09 Max=1.15D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.36D-09 Max=7.81D-08 Linear equations converged to 8.944D-09 8.944D-08 after 15 iterations. Angle between quadratic step and gradient= 57.14 degrees. ILin= 1 X=0.000D+00 Y=-6.856887274171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856888284685D+02 DE=-1.01D-04 ILin= 3 X=1.414D+00 Y=-6.856888110368D+02 DE=-8.36D-05 An expanding polynomial of degree 3 produced 0.9992 Iteration 3 EE= -685.688828468525 Delta-E= -0.000101051394 Grad=4.774D-05 QCNR: CnvC1=4.77D-10 CnvC2=4.77D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.83D-06 Max=6.73D-05 LinEq1: Iter= 1 NonCon= 1 RMS=8.56D-07 Max=1.64D-05 LinEq1: Iter= 2 NonCon= 1 RMS=5.00D-07 Max=1.49D-05 LinEq1: Iter= 3 NonCon= 1 RMS=2.89D-07 Max=6.13D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.79D-07 Max=5.15D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-07 Max=2.07D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-08 Max=1.20D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.75D-08 Max=5.47D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=3.27D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.92D-09 Max=7.04D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-09 Max=3.21D-08 LinEq1: Iter= 11 NonCon= 1 RMS=8.90D-10 Max=2.27D-08 LinEq1: Iter= 12 NonCon= 1 RMS=4.37D-10 Max=9.34D-09 LinEq1: Iter= 13 NonCon= 0 RMS=1.28D-10 Max=2.55D-09 Linear equations converged to 4.774D-10 4.774D-09 after 13 iterations. Angle between quadratic step and gradient= 52.65 degrees. ILin= 1 X=0.000D+00 Y=-6.856888284685D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856888284720D+02 DE=-3.48D-09 Iteration 4 EE= -685.688828472007 Delta-E= -0.000000003482 Grad=4.606D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.688828472 a.u. after 4 cycles Convg = 0.4606D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 21:40:45 2008, MaxMem= 62914560 cpu: 390.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.85378870D-01 Leave Link 801 at Sun May 18 21:40:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 21:40:53 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 21:40:54 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 21:46:32 2008, MaxMem= 62914560 cpu: 336.8 (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= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.422413D+03 2 -0.656174D+02 0.191995D+03 3 -0.103049D+03 0.420290D+02 0.309195D+03 Isotropic polarizability for W= 0.000000 307.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 21:48:20 2008, MaxMem= 62914560 cpu: 106.7 (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 -- -14.25328 -10.14952 -10.14786 -10.12300 -10.12208 Alpha occ. eigenvalues -- -10.11717 -3.44718 -3.43478 -3.43324 -2.08766 Alpha occ. eigenvalues -- -2.08515 -2.08453 -2.07502 -2.07350 -2.07175 Alpha occ. eigenvalues -- -2.07140 -2.07029 -2.07000 -0.86394 -0.71740 Alpha occ. eigenvalues -- -0.68097 -0.54648 -0.54197 -0.44179 -0.39485 Alpha occ. eigenvalues -- -0.38694 -0.35034 -0.31258 -0.31235 -0.28078 Alpha occ. eigenvalues -- -0.20811 -0.20059 -0.18931 -0.18840 -0.18359 Alpha occ. eigenvalues -- -0.17322 -0.17304 -0.16903 -0.16581 -0.16335 Alpha occ. eigenvalues -- -0.16296 -0.15893 -0.15883 -0.15731 -0.15723 Alpha occ. eigenvalues -- -0.14757 -0.14724 -0.14051 -0.07128 -0.03127 Alpha virt. eigenvalues -- 0.05411 0.05530 0.06415 0.08961 0.08968 Alpha virt. eigenvalues -- 0.09840 0.11093 0.11309 0.14120 0.14723 Alpha virt. eigenvalues -- 0.15097 0.15910 0.19579 0.20739 0.20885 Alpha virt. eigenvalues -- 0.21083 0.21537 0.23178 0.23723 0.25349 Alpha virt. eigenvalues -- 0.25905 0.27012 0.27959 0.27985 0.29522 Alpha virt. eigenvalues -- 0.30418 0.32351 0.33627 0.37405 0.38089 Alpha virt. eigenvalues -- 0.39184 0.42139 0.43415 0.44124 0.45060 Alpha virt. eigenvalues -- 0.46165 0.48293 0.50256 0.50562 0.52948 Alpha virt. eigenvalues -- 0.53731 0.53842 0.56056 0.57889 0.64112 Alpha virt. eigenvalues -- 0.65610 0.66176 0.67213 0.68794 0.72458 Alpha virt. eigenvalues -- 0.73028 0.73378 0.74153 0.74301 0.74592 Alpha virt. eigenvalues -- 0.76478 0.78495 0.78531 0.78959 0.80072 Alpha virt. eigenvalues -- 0.80257 0.82911 0.89866 0.95427 0.96663 Alpha virt. eigenvalues -- 0.98211 1.01011 1.01238 1.15848 1.17414 Alpha virt. eigenvalues -- 1.21345 1.23869 1.28543 1.31585 1.38109 Alpha virt. eigenvalues -- 1.48954 1.55875 1.74518 1.82626 1.86114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465484 0.388000 -0.088640 -0.041891 -0.233118 0.519918 2 C 0.388000 5.185402 0.517733 -0.045293 -0.036610 -0.045763 3 C -0.088640 0.517733 5.036177 0.515955 -0.097580 -0.041024 4 C -0.041891 -0.045293 0.515955 5.203120 0.403635 -0.047417 5 C -0.233118 -0.036610 -0.097580 0.403635 5.433623 0.528896 6 N 0.519918 -0.045763 -0.041024 -0.047417 0.528896 6.197452 7 H 0.003817 -0.021680 0.315839 -0.030247 0.003470 -0.000338 8 H 0.330742 -0.056135 0.004256 -0.001748 0.007857 -0.034953 9 H -0.017746 0.287954 -0.010915 0.005668 0.001560 0.003450 10 H 0.001689 0.005031 -0.010303 0.295100 -0.017588 0.003747 11 H 0.008193 -0.001851 0.003989 -0.056919 0.330120 -0.033889 12 Ag 0.000894 -0.007901 -0.001387 0.000583 0.000150 0.000141 13 Ag -0.001589 -0.002280 -0.007647 -0.002224 -0.000581 -0.000640 14 Ag 0.000342 -0.000949 -0.007865 0.001777 -0.000233 0.000058 7 8 9 10 11 12 1 C 0.003817 0.330742 -0.017746 0.001689 0.008193 0.000894 2 C -0.021680 -0.056135 0.287954 0.005031 -0.001851 -0.007901 3 C 0.315839 0.004256 -0.010915 -0.010303 0.003989 -0.001387 4 C -0.030247 -0.001748 0.005668 0.295100 -0.056919 0.000583 5 C 0.003470 0.007857 0.001560 -0.017588 0.330120 0.000150 6 N -0.000338 -0.034953 0.003450 0.003747 -0.033889 0.000141 7 H 0.430485 -0.000078 -0.002453 -0.001844 -0.000073 -0.000345 8 H -0.000078 0.529482 0.003789 0.000007 0.000021 0.001086 9 H -0.002453 0.003789 0.456059 -0.000075 0.000005 0.013356 10 H -0.001844 0.000007 -0.000075 0.490675 0.003981 0.000122 11 H -0.000073 0.000021 0.000005 0.003981 0.531170 0.000046 12 Ag -0.000345 0.001086 0.013356 0.000122 0.000046 18.948242 13 Ag 0.017312 -0.000198 0.002553 0.000256 -0.000179 0.285981 14 Ag 0.007377 0.000047 0.000986 0.001918 0.000124 0.054379 13 14 1 C -0.001589 0.000342 2 C -0.002280 -0.000949 3 C -0.007647 -0.007865 4 C -0.002224 0.001777 5 C -0.000581 -0.000233 6 N -0.000640 0.000058 7 H 0.017312 0.007377 8 H -0.000198 0.000047 9 H 0.002553 0.000986 10 H 0.000256 0.001918 11 H -0.000179 0.000124 12 Ag 0.285981 0.054379 13 Ag 18.896646 0.274422 14 Ag 0.274422 18.899702 Mulliken atomic charges: 1 1 C -0.336094 2 C -0.165657 3 C -0.128588 4 C -0.200100 5 C -0.323601 6 N -0.049637 7 H 0.278759 8 H 0.215826 9 H 0.255810 10 H 0.227286 11 H 0.215262 12 Ag -0.295348 13 Ag -0.461833 14 Ag -0.232084 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.120269 2 C 0.090153 3 C 0.150171 4 C 0.027186 5 C -0.108339 6 N -0.049637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.295348 13 Ag -0.461833 14 Ag -0.232084 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.130111 2 C -0.117837 3 C 0.066458 4 C -0.121816 5 C 0.133313 6 N -0.382637 7 H 0.079152 8 H 0.017685 9 H 0.075349 10 H 0.062188 11 H 0.004658 12 Ag -0.619687 13 Ag 0.176812 14 Ag -0.503748 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147796 2 C -0.042488 3 C 0.145610 4 C -0.059629 5 C 0.137971 6 N -0.382637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.619687 13 Ag 0.176812 14 Ag -0.503748 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5503.5312 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8687 Y= 1.0431 Z= 15.7709 Tot= 15.8292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.8016 YY= -108.6680 ZZ= -183.9301 XY= 4.4343 XZ= -6.5340 YZ= -5.7079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9983 YY= 34.1319 ZZ= -41.1302 XY= 4.4343 XZ= -6.5340 YZ= -5.7079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2778 YYY= 28.5481 ZZZ= 1115.3179 XYY= -15.7019 XXY= 3.0459 XXZ= 284.0326 XZZ= -78.7526 YZZ= 54.8661 YYZ= 257.4968 XYZ= -19.5681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3186.4806 YYYY= -321.6322 ZZZZ= -9046.8508 XXXY= 218.2199 XXXZ= -529.2634 YYYX= 214.5877 YYYZ= -277.7211 ZZZX= 34.8523 ZZZY= -500.7501 XXYY= -562.0124 XXZZ= -2023.2962 YYZZ= -1311.6210 XXYZ= -88.8521 YYXZ= -104.2591 ZZXY= 169.0809 N-N= 6.084779996781D+02 E-N=-2.746161904891D+03 KE= 4.086399519173D+02 Exact polarizability: 422.413 -65.617 191.995-103.049 42.029 309.195 Approx polarizability: 770.270-138.287 303.800-241.788 84.623 496.078 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 21:48:22 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.41789518D-01 4.10404391D-01 6.20476244D+00 Polarizability= 4.22412998D+02-6.56174207D+01 1.91994988D+02 -1.03049125D+02 4.20290340D+01 3.09195293D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679205 0.000140713 -0.000118975 2 6 0.000538803 -0.000078297 0.000041402 3 6 -0.000209675 0.000060485 0.000059485 4 6 0.000012767 0.000058270 0.000119457 5 6 -0.000206367 0.000097818 0.000129099 6 7 0.000749294 -0.000012753 0.000213579 7 1 -0.000075107 -0.000018167 -0.000063894 8 1 0.000185122 -0.000111078 -0.000144223 9 1 -0.000169558 -0.000038420 -0.000160918 10 1 0.000102137 -0.000074947 -0.000080942 11 1 -0.000134388 -0.000025233 -0.000052492 12 47 0.001601330 -0.000250652 -0.000404727 13 47 -0.001231318 0.000494128 0.000987243 14 47 0.001405892 -0.000241867 -0.000524094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601330 RMS 0.000476886 Leave Link 716 at Sun May 18 21:48:23 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun May 18 21:48:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 21:48:26 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 21:48:31 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 608.2653704167 hartrees. Leave Link 303 at Sun May 18 21:48:31 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. Leave Link 401 at Sun May 18 21:48:32 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= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.689790148355 Grad=1.452D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856897901484D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.856903190331D+02 DE=-5.29D-04 ILin= 3 X=4.243D-01 Y=-6.856904155356D+02 DE=-6.25D-04 ILin= 4 X=6.000D-01 Y=-6.856904292380D+02 DE=-6.39D-04 ILin= 5 X=8.485D-01 Y=-6.856902030317D+02 DE=-4.13D-04 An expanding polynomial of degree 5 produced 0.5289 Iteration 2 EE= -685.690441023958 Delta-E= -0.000650875603 Grad=8.385D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-04 Max=7.67D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.96D-04 Max=1.33D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.30D-05 Max=1.81D-03 LinEq1: Iter= 3 NonCon= 1 RMS=6.31D-05 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.64D-05 Max=8.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=5.50D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=2.48D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.73D-06 Max=5.96D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-06 Max=2.02D-05 LinEq1: Iter= 9 NonCon= 1 RMS=8.91D-07 Max=2.69D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.18D-07 Max=9.14D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-07 Max=2.28D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.75D-08 Max=1.01D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.09D-08 Max=3.19D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-08 Max=2.21D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.72D-09 Max=8.44D-08 Linear equations converged to 8.944D-09 8.944D-08 after 15 iterations. Angle between quadratic step and gradient= 57.41 degrees. ILin= 1 X=0.000D+00 Y=-6.856904410240D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856905440164D+02 DE=-1.03D-04 ILin= 3 X=1.414D+00 Y=-6.856905261683D+02 DE=-8.51D-05 An expanding polynomial of degree 3 produced 0.9985 Iteration 3 EE= -685.690544016556 Delta-E= -0.000102992598 Grad=5.068D-05 QCNR: CnvC1=5.07D-10 CnvC2=5.07D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.90D-06 Max=6.97D-05 LinEq1: Iter= 1 NonCon= 1 RMS=8.68D-07 Max=1.68D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.93D-07 Max=8.49D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-07 Max=4.95D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.65D-07 Max=4.82D-06 LinEq1: Iter= 5 NonCon= 1 RMS=8.86D-08 Max=2.27D-06 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-08 Max=1.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-08 Max=9.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.90D-08 Max=3.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=4.94D-09 Max=8.41D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.71D-09 Max=4.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-09 Max=7.67D-08 LinEq1: Iter= 12 NonCon= 1 RMS=7.43D-10 Max=1.33D-08 LinEq1: Iter= 13 NonCon= 0 RMS=2.34D-10 Max=3.91D-09 Linear equations converged to 5.068D-10 5.068D-09 after 13 iterations. Angle between quadratic step and gradient= 52.37 degrees. ILin= 1 X=0.000D+00 Y=-6.856905440166D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856905440204D+02 DE=-3.87D-09 Iteration 4 EE= -685.690544020428 Delta-E= -0.000000003872 Grad=6.213D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.690544020 a.u. after 4 cycles Convg = 0.6213D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 21:55:08 2008, MaxMem= 62914560 cpu: 393.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.86536587D-01 Leave Link 801 at Sun May 18 21:55:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 21:55:16 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 21:55:17 2008, MaxMem= 62914560 cpu: 0.3 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:00:56 2008, MaxMem= 62914560 cpu: 337.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.428286D+03 2 -0.662331D+02 0.192807D+03 3 -0.101718D+03 0.416253D+02 0.308189D+03 Isotropic polarizability for W= 0.000000 309.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 22:02:44 2008, MaxMem= 62914560 cpu: 107.3 (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 -- -14.24097 -10.13931 -10.13531 -10.11517 -10.11461 Alpha occ. eigenvalues -- -10.10753 -3.45216 -3.43972 -3.43840 -2.09265 Alpha occ. eigenvalues -- -2.09011 -2.08952 -2.08003 -2.07860 -2.07663 Alpha occ. eigenvalues -- -2.07637 -2.07551 -2.07516 -0.85254 -0.70859 Alpha occ. eigenvalues -- -0.67057 -0.53622 -0.53259 -0.43222 -0.38492 Alpha occ. eigenvalues -- -0.37787 -0.34005 -0.30479 -0.30129 -0.27106 Alpha occ. eigenvalues -- -0.21314 -0.19429 -0.19343 -0.19114 -0.17813 Alpha occ. eigenvalues -- -0.17802 -0.17321 -0.17088 -0.16840 -0.16802 Alpha occ. eigenvalues -- -0.16390 -0.16380 -0.16255 -0.16238 -0.15534 Alpha occ. eigenvalues -- -0.15259 -0.15229 -0.14552 -0.07624 -0.03632 Alpha virt. eigenvalues -- 0.05022 0.06398 0.07410 0.08351 0.08439 Alpha virt. eigenvalues -- 0.09389 0.10506 0.10803 0.13621 0.14182 Alpha virt. eigenvalues -- 0.14542 0.15366 0.18931 0.20306 0.20321 Alpha virt. eigenvalues -- 0.21087 0.22039 0.22700 0.24445 0.26139 Alpha virt. eigenvalues -- 0.26342 0.27430 0.27486 0.28779 0.29330 Alpha virt. eigenvalues -- 0.31243 0.33181 0.34399 0.38582 0.39132 Alpha virt. eigenvalues -- 0.39812 0.42657 0.43891 0.44554 0.45873 Alpha virt. eigenvalues -- 0.46851 0.49165 0.51011 0.51529 0.53952 Alpha virt. eigenvalues -- 0.54455 0.54493 0.56639 0.58851 0.64405 Alpha virt. eigenvalues -- 0.65672 0.66097 0.67251 0.68333 0.72672 Alpha virt. eigenvalues -- 0.72773 0.73543 0.74115 0.74906 0.75755 Alpha virt. eigenvalues -- 0.77282 0.78038 0.78470 0.79618 0.79648 Alpha virt. eigenvalues -- 0.81340 0.82936 0.89320 0.95038 0.96225 Alpha virt. eigenvalues -- 0.99519 1.00503 1.01005 1.16816 1.18811 Alpha virt. eigenvalues -- 1.22028 1.24524 1.29385 1.32759 1.38565 Alpha virt. eigenvalues -- 1.49863 1.56642 1.75340 1.81949 1.86236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452909 0.388368 -0.087754 -0.041750 -0.232568 0.517893 2 C 0.388368 5.177451 0.520538 -0.046927 -0.037286 -0.042836 3 C -0.087754 0.520538 5.031201 0.517694 -0.098708 -0.040872 4 C -0.041750 -0.046927 0.517694 5.219884 0.398228 -0.045565 5 C -0.232568 -0.037286 -0.098708 0.398228 5.438703 0.527548 6 N 0.517893 -0.042836 -0.040872 -0.045565 0.527548 6.182066 7 H 0.003765 -0.021907 0.317057 -0.031205 0.003378 -0.000342 8 H 0.334394 -0.057319 0.004099 -0.001717 0.008102 -0.033950 9 H -0.017106 0.290495 -0.012502 0.005696 0.001626 0.003394 10 H 0.001760 0.004955 -0.009892 0.291015 -0.016940 0.003737 11 H 0.008880 -0.001955 0.003772 -0.060199 0.329773 -0.033411 12 Ag 0.001038 -0.007356 -0.001015 0.000625 0.000187 0.000138 13 Ag -0.001921 -0.000302 -0.007477 -0.002204 -0.000614 -0.000606 14 Ag 0.000454 -0.002462 -0.003665 0.001878 -0.000262 0.000059 7 8 9 10 11 12 1 C 0.003765 0.334394 -0.017106 0.001760 0.008880 0.001038 2 C -0.021907 -0.057319 0.290495 0.004955 -0.001955 -0.007356 3 C 0.317057 0.004099 -0.012502 -0.009892 0.003772 -0.001015 4 C -0.031205 -0.001717 0.005696 0.291015 -0.060199 0.000625 5 C 0.003378 0.008102 0.001626 -0.016940 0.329773 0.000187 6 N -0.000342 -0.033950 0.003394 0.003737 -0.033411 0.000138 7 H 0.443858 -0.000079 -0.002465 -0.001866 -0.000079 -0.000561 8 H -0.000079 0.511218 0.003530 0.000007 0.000032 0.001004 9 H -0.002465 0.003530 0.460364 -0.000078 0.000005 0.012513 10 H -0.001866 0.000007 -0.000078 0.504581 0.004295 0.000119 11 H -0.000079 0.000032 0.000005 0.004295 0.533732 0.000048 12 Ag -0.000561 0.001004 0.012513 0.000119 0.000048 18.904622 13 Ag 0.016814 -0.000297 0.001709 0.000251 -0.000192 0.277406 14 Ag 0.005840 0.000035 0.001140 0.002002 0.000112 0.055079 13 14 1 C -0.001921 0.000454 2 C -0.000302 -0.002462 3 C -0.007477 -0.003665 4 C -0.002204 0.001878 5 C -0.000614 -0.000262 6 N -0.000606 0.000059 7 H 0.016814 0.005840 8 H -0.000297 0.000035 9 H 0.001709 0.001140 10 H 0.000251 0.002002 11 H -0.000192 0.000112 12 Ag 0.277406 0.055079 13 Ag 18.897645 0.282563 14 Ag 0.282563 18.944075 Mulliken atomic charges: 1 1 C -0.328363 2 C -0.163457 3 C -0.132476 4 C -0.205454 5 C -0.321169 6 N -0.037254 7 H 0.267792 8 H 0.230937 9 H 0.251677 10 H 0.216053 11 H 0.215185 12 Ag -0.243848 13 Ag -0.462775 14 Ag -0.286849 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.097426 2 C 0.088220 3 C 0.135316 4 C 0.010600 5 C -0.105984 6 N -0.037254 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.243848 13 Ag -0.462775 14 Ag -0.286849 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.140538 2 C -0.126364 3 C 0.072914 4 C -0.128954 5 C 0.134813 6 N -0.367178 7 H 0.064764 8 H 0.029862 9 H 0.074093 10 H 0.053103 11 H 0.005513 12 Ag -0.500929 13 Ag 0.174991 14 Ag -0.627168 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170400 2 C -0.052271 3 C 0.137679 4 C -0.075851 5 C 0.140326 6 N -0.367178 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.500929 13 Ag 0.174991 14 Ag -0.627168 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5500.3508 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1856 Y= 0.4148 Z= 14.7973 Tot= 15.1420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.9335 YY= -108.5592 ZZ= -175.6294 XY= 4.3970 XZ= -18.5754 YZ= -3.3681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4405 YY= 32.8148 ZZ= -34.2554 XY= 4.3970 XZ= -18.5754 YZ= -3.3681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.1850 YYY= 24.6301 ZZZ= 1058.3033 XYY= -6.7215 XXY= -7.7929 XXZ= 287.0481 XZZ= -18.6666 YZZ= 42.3476 YYZ= 254.0744 XYZ= -15.4897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3367.4578 YYYY= -320.0711 ZZZZ= -8653.0460 XXXY= 235.3284 XXXZ= -729.0985 YYYX= 214.3357 YYYZ= -262.0840 ZZZX= -282.5130 ZZZY= -427.5498 XXYY= -572.7908 XXZZ= -1968.9424 YYZZ= -1285.9291 XXYZ= -53.5132 YYXZ= -135.1941 ZZXY= 138.0041 N-N= 6.082653704167D+02 E-N=-2.745871407198D+03 KE= 4.086398511584D+02 Exact polarizability: 428.286 -66.233 192.807-101.718 41.625 308.189 Approx polarizability: 774.171-138.995 304.841-243.011 84.913 497.283 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 22:02:46 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.25331919D+00 1.63200688D-01 5.82171219D+00 Polarizability= 4.28286056D+02-6.62330778D+01 1.92806745D+02 -1.01718391D+02 4.16252892D+01 3.08189324D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692597 -0.000147639 0.000121144 2 6 -0.000565712 0.000074568 -0.000040651 3 6 0.000227681 -0.000060853 -0.000038047 4 6 -0.000030206 -0.000049848 -0.000119665 5 6 0.000201748 -0.000089713 -0.000124388 6 7 -0.000745456 0.000012757 -0.000194682 7 1 0.000065370 0.000020763 0.000035994 8 1 -0.000163010 0.000091339 0.000151676 9 1 0.000190854 0.000024902 0.000166334 10 1 -0.000123351 0.000094723 0.000083548 11 1 0.000122332 0.000036343 0.000052743 12 47 -0.001419550 0.000228524 0.000399743 13 47 0.001241053 -0.000499090 -0.001003414 14 47 -0.001584075 0.000263224 0.000509666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584075 RMS 0.000478505 Leave Link 716 at Sun May 18 22:02:46 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 Sun May 18 22:02:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 22:02:49 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 22:02:54 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 608.3469987958 hartrees. Leave Link 303 at Sun May 18 22:02:55 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 Sun May 18 22:02:56 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= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.688391580805 Grad=1.109D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856883915808D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.856886281139D+02 DE=-2.37D-04 ILin= 3 X=4.243D-01 Y=-6.856886779450D+02 DE=-2.86D-04 ILin= 4 X=6.000D-01 Y=-6.856887002554D+02 DE=-3.09D-04 ILin= 5 X=8.485D-01 Y=-6.856886354737D+02 DE=-2.44D-04 An expanding polynomial of degree 5 produced 0.5816 Iteration 2 EE= -685.688700564291 Delta-E= -0.000308983487 Grad=3.891D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.33D-04 Max=3.88D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-04 Max=5.82D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.62D-05 Max=1.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.95D-05 Max=3.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.63D-05 Max=3.02D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.28D-06 Max=1.98D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.01D-06 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.39D-06 Max=2.24D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.34D-07 Max=1.38D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.74D-07 Max=4.73D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-07 Max=2.38D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=1.29D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-08 Max=2.71D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.31D-09 Max=1.93D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.26D-09 Max=3.65D-08 Linear equations converged to 8.944D-09 8.944D-08 after 14 iterations. Angle between quadratic step and gradient= 48.19 degrees. ILin= 1 X=0.000D+00 Y=-6.856887005643D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856887338127D+02 DE=-3.32D-05 ILin= 3 X=1.414D+00 Y=-6.856887280981D+02 DE=-2.75D-05 An expanding polynomial of degree 3 produced 0.9997 Iteration 3 EE= -685.688733812689 Delta-E= -0.000033248398 Grad=1.854D-05 QCNR: CnvC1=1.85D-10 CnvC2=1.85D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-07 Max=1.49D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.30D-07 Max=5.91D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-07 Max=3.02D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.73D-08 Max=1.60D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.27D-08 Max=8.39D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.17D-08 Max=7.26D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-08 Max=4.20D-07 LinEq1: Iter= 7 NonCon= 1 RMS=9.20D-09 Max=2.79D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.77D-09 Max=6.38D-08 LinEq1: Iter= 9 NonCon= 1 RMS=9.46D-10 Max=1.86D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.96D-10 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.06D-10 Max=9.22D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-10 Max=2.47D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.91D-11 Max=5.92D-10 Linear equations converged to 1.854D-10 1.854D-09 after 13 iterations. Angle between quadratic step and gradient= 60.51 degrees. ILin= 1 X=0.000D+00 Y=-6.856887338127D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856887338129D+02 DE=-2.50D-10 Iteration 4 EE= -685.688733812939 Delta-E= -0.000000000250 Grad=1.604D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.688733813 a.u. after 4 cycles Convg = 0.1604D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 22:09:16 2008, MaxMem= 62914560 cpu: 377.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.87095704D-01 Leave Link 801 at Sun May 18 22:09:18 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 22:09:26 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 22:09:27 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:15:05 2008, MaxMem= 62914560 cpu: 336.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.421624D+03 2 -0.661142D+02 0.192232D+03 3 -0.101112D+03 0.413955D+02 0.307533D+03 Isotropic polarizability for W= 0.000000 307.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 22:16:52 2008, MaxMem= 62914560 cpu: 106.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.24707 -10.14464 -10.14131 -10.11930 -10.11838 Alpha occ. eigenvalues -- -10.11212 -3.44909 -3.43598 -3.43566 -2.08957 Alpha occ. eigenvalues -- -2.08707 -2.08646 -2.07642 -2.07574 -2.07293 Alpha occ. eigenvalues -- -2.07271 -2.07265 -2.07236 -0.85821 -0.71300 Alpha occ. eigenvalues -- -0.67575 -0.54133 -0.53727 -0.43697 -0.38988 Alpha occ. eigenvalues -- -0.38245 -0.34517 -0.30866 -0.30678 -0.27592 Alpha occ. eigenvalues -- -0.20998 -0.19586 -0.19117 -0.19028 -0.17841 Alpha occ. eigenvalues -- -0.17509 -0.17493 -0.16765 -0.16517 -0.16477 Alpha occ. eigenvalues -- -0.16229 -0.16029 -0.16026 -0.15944 -0.15939 Alpha occ. eigenvalues -- -0.14944 -0.14911 -0.14237 -0.07307 -0.03318 Alpha virt. eigenvalues -- 0.05392 0.05911 0.06914 0.08804 0.08852 Alpha virt. eigenvalues -- 0.09705 0.10810 0.11136 0.13757 0.14435 Alpha virt. eigenvalues -- 0.14943 0.15693 0.19345 0.20536 0.20684 Alpha virt. eigenvalues -- 0.21333 0.21578 0.22986 0.24054 0.25867 Alpha virt. eigenvalues -- 0.26187 0.27153 0.27744 0.28348 0.29443 Alpha virt. eigenvalues -- 0.30888 0.32742 0.34035 0.38005 0.38610 Alpha virt. eigenvalues -- 0.39499 0.42407 0.43986 0.44093 0.45462 Alpha virt. eigenvalues -- 0.46461 0.48733 0.50635 0.51048 0.53463 Alpha virt. eigenvalues -- 0.54075 0.54253 0.56340 0.58371 0.64297 Alpha virt. eigenvalues -- 0.65923 0.65990 0.67214 0.68628 0.72618 Alpha virt. eigenvalues -- 0.73009 0.73613 0.74068 0.74609 0.75146 Alpha virt. eigenvalues -- 0.76885 0.78344 0.78592 0.79281 0.79910 Alpha virt. eigenvalues -- 0.80797 0.82937 0.89641 0.95315 0.96493 Alpha virt. eigenvalues -- 0.98911 1.00820 1.01144 1.16287 1.18164 Alpha virt. eigenvalues -- 1.21669 1.24191 1.28914 1.32225 1.38360 Alpha virt. eigenvalues -- 1.49397 1.56268 1.74962 1.82272 1.86280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457736 0.388444 -0.088007 -0.041773 -0.232918 0.518758 2 C 0.388444 5.180481 0.519173 -0.046200 -0.037042 -0.044173 3 C -0.088007 0.519173 5.033404 0.516729 -0.098418 -0.040901 4 C -0.041773 -0.046200 0.516729 5.214093 0.400371 -0.046603 5 C -0.232918 -0.037042 -0.098418 0.400371 5.437987 0.528378 6 N 0.518758 -0.044173 -0.040901 -0.046603 0.528378 6.189331 7 H 0.003802 -0.021707 0.316548 -0.030802 0.003420 -0.000340 8 H 0.333050 -0.056613 0.004186 -0.001721 0.007953 -0.034372 9 H -0.017421 0.289473 -0.011755 0.005687 0.001593 0.003410 10 H 0.001722 0.004993 -0.009852 0.292454 -0.017361 0.003753 11 H 0.008600 -0.001921 0.003875 -0.058849 0.329529 -0.033651 12 Ag 0.000999 -0.007927 -0.001075 0.000616 0.000167 0.000134 13 Ag -0.001770 -0.001316 -0.007677 -0.002213 -0.000595 -0.000620 14 Ag 0.000408 -0.001786 -0.005509 0.001776 -0.000237 0.000057 7 8 9 10 11 12 1 C 0.003802 0.333050 -0.017421 0.001722 0.008600 0.000999 2 C -0.021707 -0.056613 0.289473 0.004993 -0.001921 -0.007927 3 C 0.316548 0.004186 -0.011755 -0.009852 0.003875 -0.001075 4 C -0.030802 -0.001721 0.005687 0.292454 -0.058849 0.000616 5 C 0.003420 0.007953 0.001593 -0.017361 0.329529 0.000167 6 N -0.000340 -0.034372 0.003410 0.003753 -0.033651 0.000134 7 H 0.436915 -0.000078 -0.002449 -0.001849 -0.000076 -0.000459 8 H -0.000078 0.518155 0.003611 0.000007 0.000027 0.001024 9 H -0.002449 0.003611 0.457200 -0.000077 0.000005 0.012979 10 H -0.001849 0.000007 -0.000077 0.499291 0.004198 0.000119 11 H -0.000076 0.000027 0.000005 0.004198 0.534481 0.000047 12 Ag -0.000459 0.001024 0.012979 0.000119 0.000047 18.918882 13 Ag 0.017060 -0.000254 0.002148 0.000270 -0.000186 0.281928 14 Ag 0.006528 0.000040 0.001075 0.001991 0.000120 0.053634 13 14 1 C -0.001770 0.000408 2 C -0.001316 -0.001786 3 C -0.007677 -0.005509 4 C -0.002213 0.001776 5 C -0.000595 -0.000237 6 N -0.000620 0.000057 7 H 0.017060 0.006528 8 H -0.000254 0.000040 9 H 0.002148 0.001075 10 H 0.000270 0.001991 11 H -0.000186 0.000120 12 Ag 0.281928 0.053634 13 Ag 18.896549 0.280805 14 Ag 0.280805 18.927249 Mulliken atomic charges: 1 1 C -0.331630 2 C -0.163879 3 C -0.130721 4 C -0.203567 5 C -0.322827 6 N -0.043160 7 H 0.273487 8 H 0.224985 9 H 0.254521 10 H 0.220341 11 H 0.213800 12 Ag -0.261067 13 Ag -0.464129 14 Ag -0.266152 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106646 2 C 0.090642 3 C 0.142766 4 C 0.016774 5 C -0.109026 6 N -0.043160 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.261067 13 Ag -0.464129 14 Ag -0.266152 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.136544 2 C -0.123585 3 C 0.069723 4 C -0.125868 5 C 0.133598 6 N -0.374775 7 H 0.072808 8 H 0.024841 9 H 0.076245 10 H 0.056656 11 H 0.003732 12 Ag -0.543984 13 Ag 0.178437 14 Ag -0.584373 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161384 2 C -0.047339 3 C 0.142531 4 C -0.069211 5 C 0.137330 6 N -0.374775 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.543984 13 Ag 0.178437 14 Ag -0.584373 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5500.8484 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4662 Y= -0.1914 Z= 15.0836 Tot= 15.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.9028 YY= -108.4325 ZZ= -178.4559 XY= 4.8554 XZ= -13.6402 YZ= -1.4584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6942 YY= 33.1646 ZZ= -36.8588 XY= 4.8554 XZ= -13.6402 YZ= -1.4584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2640 YYY= 21.0925 ZZZ= 1077.0914 XYY= -8.4807 XXY= -9.2673 XXZ= 284.1229 XZZ= -43.4184 YZZ= 33.2308 YYZ= 253.3104 XYZ= -17.6367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3275.9989 YYYY= -318.6470 ZZZZ= -8784.0558 XXXY= 238.1678 XXXZ= -643.5126 YYYX= 217.4530 YYYZ= -249.1555 ZZZX= -154.9707 ZZZY= -383.2975 XXYY= -569.4477 XXZZ= -1984.2746 YYZZ= -1282.4374 XXYZ= -51.0262 YYXZ= -129.5735 ZZXY= 145.5408 N-N= 6.083469987958D+02 E-N=-2.746004150680D+03 KE= 4.086392797451D+02 Exact polarizability: 421.624 -66.114 192.232-101.112 41.395 307.533 Approx polarizability: 765.878-138.183 304.316-240.195 84.643 495.411 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 22:16:54 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.76844995D-01-7.53206431D-02 5.93434012D+00 Polarizability= 4.21624341D+02-6.61141646D+01 1.92231675D+02 -1.01111710D+02 4.13954943D+01 3.07532500D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179142 0.000130558 -0.000033628 2 6 -0.000061552 0.000097720 -0.000011769 3 6 0.000029148 0.000058424 -0.000054878 4 6 0.000086059 0.000205919 0.000016223 5 6 0.000039608 0.000166128 -0.000161485 6 7 -0.000019683 0.000516385 0.000017754 7 1 -0.000016736 -0.000130441 -0.000001965 8 1 -0.000095650 -0.000225337 0.000057390 9 1 -0.000027802 -0.000187862 0.000054772 10 1 -0.000102902 -0.000239744 0.000023757 11 1 -0.000037356 -0.000223164 0.000098303 12 47 -0.000237458 0.000661170 0.000129499 13 47 0.000507400 0.000317390 -0.000292304 14 47 -0.000242218 0.000742580 0.000158332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742580 RMS 0.000233088 Leave Link 716 at Sun May 18 22:16:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun May 18 22:16:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 22:17:00 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 22:17:07 2008, MaxMem= 62914560 cpu: 4.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 608.3963712989 hartrees. Leave Link 303 at Sun May 18 22:17:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun May 18 22:17:09 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.689476644699 Grad=1.109D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856894766447D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.856897131693D+02 DE=-2.37D-04 ILin= 3 X=4.243D-01 Y=-6.856897630015D+02 DE=-2.86D-04 ILin= 4 X=6.000D-01 Y=-6.856897853223D+02 DE=-3.09D-04 ILin= 5 X=8.485D-01 Y=-6.856897205806D+02 DE=-2.44D-04 An expanding polynomial of degree 5 produced 0.5817 Iteration 2 EE= -685.689785629487 Delta-E= -0.000308984788 Grad=3.890D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.33D-04 Max=3.84D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-04 Max=5.81D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.62D-05 Max=1.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.96D-05 Max=4.06D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-05 Max=3.13D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.44D-06 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.02D-06 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.35D-06 Max=2.21D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=9.30D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-07 Max=3.78D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-07 Max=2.75D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=1.24D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-08 Max=2.68D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.09D-08 Max=2.08D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.94D-09 Max=1.09D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.27D-09 Max=3.45D-08 Linear equations converged to 8.944D-09 8.944D-08 after 15 iterations. Angle between quadratic step and gradient= 48.17 degrees. ILin= 1 X=0.000D+00 Y=-6.856897856295D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856898188816D+02 DE=-3.33D-05 ILin= 3 X=1.414D+00 Y=-6.856898131672D+02 DE=-2.75D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -685.689818881574 Delta-E= -0.000033252087 Grad=1.825D-05 QCNR: CnvC1=1.83D-10 CnvC2=1.83D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.35D-07 Max=1.50D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.29D-07 Max=5.85D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-07 Max=3.37D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.90D-08 Max=1.58D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.23D-08 Max=8.25D-07 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-08 Max=7.72D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-08 Max=3.86D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-09 Max=1.59D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.55D-09 Max=6.77D-08 LinEq1: Iter= 9 NonCon= 1 RMS=9.97D-10 Max=2.27D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.22D-10 Max=1.12D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.42D-10 Max=3.72D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-10 Max=2.54D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.80D-11 Max=6.17D-10 Linear equations converged to 1.825D-10 1.825D-09 after 13 iterations. Angle between quadratic step and gradient= 60.15 degrees. ILin= 1 X=0.000D+00 Y=-6.856898188816D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856898188818D+02 DE=-2.49D-10 Iteration 4 EE= -685.689818881823 Delta-E= -0.000000000249 Grad=1.607D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.689818882 a.u. after 4 cycles Convg = 0.1607D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 22:23:38 2008, MaxMem= 62914560 cpu: 387.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.87114022D-01 Leave Link 801 at Sun May 18 22:23:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 22:23:46 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 22:23:47 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:29:37 2008, MaxMem= 62914560 cpu: 337.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.421022D+03 2 -0.653066D+02 0.192244D+03 3 -0.101508D+03 0.424524D+02 0.308210D+03 Isotropic polarizability for W= 0.000000 307.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 22:31:24 2008, MaxMem= 62914560 cpu: 106.3 (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 -- -14.24707 -10.14408 -10.14175 -10.11874 -10.11817 Alpha occ. eigenvalues -- -10.11245 -3.45002 -3.43701 -3.43648 -2.09050 Alpha occ. eigenvalues -- -2.08800 -2.08739 -2.07737 -2.07665 -2.07402 Alpha occ. eigenvalues -- -2.07367 -2.07348 -2.07320 -0.85815 -0.71286 Alpha occ. eigenvalues -- -0.67566 -0.54124 -0.53714 -0.43686 -0.38976 Alpha occ. eigenvalues -- -0.38227 -0.34508 -0.30860 -0.30671 -0.27585 Alpha occ. eigenvalues -- -0.21091 -0.19575 -0.19209 -0.19121 -0.17834 Alpha occ. eigenvalues -- -0.17602 -0.17585 -0.16858 -0.16610 -0.16570 Alpha occ. eigenvalues -- -0.16252 -0.16126 -0.16103 -0.16035 -0.16027 Alpha occ. eigenvalues -- -0.15036 -0.15004 -0.14330 -0.07400 -0.03411 Alpha virt. eigenvalues -- 0.05300 0.05918 0.06923 0.08714 0.08770 Alpha virt. eigenvalues -- 0.09617 0.10700 0.11038 0.13657 0.14326 Alpha virt. eigenvalues -- 0.14848 0.15599 0.19222 0.20435 0.20592 Alpha virt. eigenvalues -- 0.21257 0.21575 0.22896 0.24155 0.25864 Alpha virt. eigenvalues -- 0.26190 0.27133 0.27648 0.28339 0.29359 Alpha virt. eigenvalues -- 0.30804 0.32777 0.34004 0.38021 0.38634 Alpha virt. eigenvalues -- 0.39466 0.42396 0.43989 0.44001 0.45485 Alpha virt. eigenvalues -- 0.46507 0.48738 0.50638 0.51062 0.53455 Alpha virt. eigenvalues -- 0.54094 0.54198 0.56320 0.58370 0.64259 Alpha virt. eigenvalues -- 0.65892 0.65904 0.67163 0.68536 0.72598 Alpha virt. eigenvalues -- 0.72922 0.73534 0.74055 0.74583 0.75130 Alpha virt. eigenvalues -- 0.76880 0.78249 0.78530 0.79262 0.79817 Alpha virt. eigenvalues -- 0.80762 0.82873 0.89581 0.95186 0.96416 Alpha virt. eigenvalues -- 0.98895 1.00726 1.01057 1.16391 1.18087 Alpha virt. eigenvalues -- 1.21704 1.24217 1.29028 1.32129 1.38333 Alpha virt. eigenvalues -- 1.49427 1.56261 1.74941 1.82312 1.86071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460472 0.388071 -0.088427 -0.041871 -0.232821 0.519091 2 C 0.388071 5.182446 0.519219 -0.046079 -0.036853 -0.044462 3 C -0.088427 0.519219 5.033582 0.516962 -0.097914 -0.041001 4 C -0.041871 -0.046079 0.516962 5.208864 0.401575 -0.046428 5 C -0.232821 -0.036853 -0.097914 0.401575 5.434392 0.528143 6 N 0.519091 -0.044462 -0.041001 -0.046428 0.528143 6.190158 7 H 0.003787 -0.021923 0.316563 -0.030630 0.003433 -0.000340 8 H 0.332220 -0.056893 0.004167 -0.001745 0.008017 -0.034504 9 H -0.017460 0.289001 -0.011618 0.005675 0.001592 0.003434 10 H 0.001726 0.004992 -0.010326 0.293756 -0.017203 0.003734 11 H 0.008472 -0.001884 0.003884 -0.058258 0.330354 -0.033625 12 Ag 0.000930 -0.007262 -0.001304 0.000594 0.000172 0.000147 13 Ag -0.001717 -0.001616 -0.007302 -0.002212 -0.000611 -0.000630 14 Ag 0.000393 -0.001473 -0.006164 0.001824 -0.000228 0.000059 7 8 9 10 11 12 1 C 0.003787 0.332220 -0.017460 0.001726 0.008472 0.000930 2 C -0.021923 -0.056893 0.289001 0.004992 -0.001884 -0.007262 3 C 0.316563 0.004167 -0.011618 -0.010326 0.003884 -0.001304 4 C -0.030630 -0.001745 0.005675 0.293756 -0.058258 0.000594 5 C 0.003433 0.008017 0.001592 -0.017203 0.330354 0.000172 6 N -0.000340 -0.034504 0.003434 0.003734 -0.033625 0.000147 7 H 0.437070 -0.000079 -0.002470 -0.001863 -0.000076 -0.000467 8 H -0.000079 0.522468 0.003705 0.000007 0.000027 0.001056 9 H -0.002470 0.003705 0.459094 -0.000077 0.000005 0.012842 10 H -0.001863 0.000007 -0.000077 0.495806 0.004077 0.000121 11 H -0.000076 0.000027 0.000005 0.004077 0.530411 0.000048 12 Ag -0.000467 0.001056 0.012842 0.000121 0.000048 18.931603 13 Ag 0.017043 -0.000243 0.002178 0.000232 -0.000187 0.284332 14 Ag 0.006636 0.000044 0.001030 0.001938 0.000119 0.053706 13 14 1 C -0.001717 0.000393 2 C -0.001616 -0.001473 3 C -0.007302 -0.006164 4 C -0.002212 0.001824 5 C -0.000611 -0.000228 6 N -0.000630 0.000059 7 H 0.017043 0.006636 8 H -0.000243 0.000044 9 H 0.002178 0.001030 10 H 0.000232 0.001938 11 H -0.000187 0.000119 12 Ag 0.284332 0.053706 13 Ag 18.896577 0.278454 14 Ag 0.278454 18.914373 Mulliken atomic charges: 1 1 C -0.332865 2 C -0.165284 3 C -0.130323 4 C -0.202027 5 C -0.322049 6 N -0.043776 7 H 0.273315 8 H 0.221755 9 H 0.253070 10 H 0.223080 11 H 0.216633 12 Ag -0.276518 13 Ag -0.464297 14 Ag -0.250712 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.111110 2 C 0.087785 3 C 0.142992 4 C 0.021053 5 C -0.105417 6 N -0.043776 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.276518 13 Ag -0.464297 14 Ag -0.250712 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.134292 2 C -0.120748 3 C 0.069574 4 C -0.124671 5 C 0.134377 6 N -0.375322 7 H 0.071910 8 H 0.022299 9 H 0.073390 10 H 0.058689 11 H 0.006398 12 Ag -0.579607 13 Ag 0.178564 14 Ag -0.549144 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156591 2 C -0.047358 3 C 0.141484 4 C -0.065983 5 C 0.140775 6 N -0.375322 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.579607 13 Ag 0.178564 14 Ag -0.549144 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5502.5409 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8385 Y= 1.6509 Z= 15.4840 Tot= 15.5943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.1265 YY= -108.8740 ZZ= -181.0673 XY= 3.9509 XZ= -11.6329 YZ= -7.6549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2294 YY= 33.4819 ZZ= -38.7113 XY= 3.9509 XZ= -11.6329 YZ= -7.6549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4580 YYY= 32.1319 ZZZ= 1096.0333 XYY= -13.9090 XXY= 4.5150 XXZ= 284.6102 XZZ= -52.7223 YZZ= 64.2431 YYZ= 258.5749 XYZ= -17.2820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3249.0526 YYYY= -324.4664 ZZZZ= -8910.8545 XXXY= 213.0208 XXXZ= -614.8900 YYYX= 211.4957 YYYZ= -291.2617 ZZZX= -102.4255 ZZZY= -546.6739 XXYY= -563.7918 XXZZ= -1996.1410 YYZZ= -1316.6233 XXYZ= -90.7450 YYXZ= -110.3753 ZZXY= 160.6202 N-N= 6.083963712989D+02 E-N=-2.746054964971D+03 KE= 4.086392371262D+02 Exact polarizability: 421.022 -65.307 192.244-101.508 42.452 308.210 Approx polarizability: 765.667-137.796 304.223-240.182 84.734 495.433 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 22:31:26 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 3.29909039D-01 6.49519716D-01 6.09187867D+00 Polarizability= 4.21021799D+02-6.53066034D+01 1.92244467D+02 -1.01508135D+02 4.24523589D+01 3.08209659D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179423 -0.000144810 0.000040944 2 6 0.000051768 -0.000104353 0.000016913 3 6 -0.000022204 -0.000057469 0.000058479 4 6 -0.000092730 -0.000192412 -0.000024583 5 6 -0.000049053 -0.000155734 0.000163148 6 7 0.000011621 -0.000519151 -0.000012877 7 1 0.000023771 0.000135701 0.000002724 8 1 0.000092669 0.000208636 -0.000044161 9 1 0.000037111 0.000174763 -0.000043062 10 1 0.000097636 0.000257421 -0.000030422 11 1 0.000025690 0.000235832 -0.000097438 12 47 0.000271773 -0.000739030 -0.000143124 13 47 -0.000496273 -0.000320978 0.000281606 14 47 0.000227642 -0.000668141 -0.000168148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739030 RMS 0.000233513 Leave Link 716 at Sun May 18 22:31:27 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 Sun May 18 22:31:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 22:31:30 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 22:31:35 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 607.6603898857 hartrees. Leave Link 303 at Sun May 18 22:31:35 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 Sun May 18 22:31:37 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= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.677571927599 Grad=1.344D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.856775719276D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.856779424867D+02 DE=-3.71D-04 ILin= 3 X=4.243D-01 Y=-6.856780180903D+02 DE=-4.46D-04 ILin= 4 X=6.000D-01 Y=-6.856780470460D+02 DE=-4.75D-04 ILin= 5 X=8.485D-01 Y=-6.856779319967D+02 DE=-3.60D-04 An expanding polynomial of degree 5 produced 0.5678 Iteration 2 EE= -685.678048577302 Delta-E= -0.000476649703 Grad=7.308D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.02D-04 Max=5.18D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-04 Max=9.92D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.65D-05 Max=2.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.70D-05 Max=7.07D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.91D-05 Max=5.50D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-05 Max=4.06D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-05 Max=1.94D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.21D-06 Max=4.10D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-06 Max=1.90D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.81D-07 Max=7.56D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-07 Max=5.54D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-07 Max=2.38D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.39D-08 Max=6.37D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.36D-08 Max=3.61D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-08 Max=2.45D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.58D-09 Max=4.51D-08 Linear equations converged to 8.944D-09 8.944D-08 after 15 iterations. Angle between quadratic step and gradient= 54.46 degrees. ILin= 1 X=0.000D+00 Y=-6.856780485773D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856781200453D+02 DE=-7.15D-05 ILin= 3 X=1.414D+00 Y=-6.856781077637D+02 DE=-5.92D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -685.678120045279 Delta-E= -0.000071467977 Grad=2.597D-05 QCNR: CnvC1=2.60D-10 CnvC2=2.60D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.04D-07 Max=3.07D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.57D-07 Max=8.48D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-07 Max=5.15D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-07 Max=2.83D-06 LinEq1: Iter= 4 NonCon= 1 RMS=8.85D-08 Max=2.07D-06 LinEq1: Iter= 5 NonCon= 1 RMS=6.20D-08 Max=1.15D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-08 Max=7.70D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.97D-08 Max=5.04D-07 LinEq1: Iter= 8 NonCon= 1 RMS=9.35D-09 Max=1.77D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-09 Max=2.91D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-09 Max=1.95D-08 LinEq1: Iter= 11 NonCon= 1 RMS=5.49D-10 Max=1.49D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.95D-10 Max=7.34D-09 LinEq1: Iter= 13 NonCon= 0 RMS=9.88D-11 Max=2.37D-09 Linear equations converged to 2.597D-10 2.597D-09 after 13 iterations. Angle between quadratic step and gradient= 52.82 degrees. ILin= 1 X=0.000D+00 Y=-6.856781200453D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.856781200462D+02 DE=-9.70D-10 Iteration 4 EE= -685.678120046249 Delta-E= -0.000000000970 Grad=2.836D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.678120046 a.u. after 4 cycles Convg = 0.2836D-06 38 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 22:38:08 2008, MaxMem= 62914560 cpu: 389.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.80647613D-01 Leave Link 801 at Sun May 18 22:38:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 22:38:16 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 22:38:17 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:43:55 2008, MaxMem= 62914560 cpu: 336.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.421026D+03 2 -0.652135D+02 0.191418D+03 3 -0.101638D+03 0.416478D+02 0.307030D+03 Isotropic polarizability for W= 0.000000 306.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 22:45:43 2008, MaxMem= 62914560 cpu: 107.0 (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 -- -14.24764 -10.14549 -10.14077 -10.11887 -10.11637 Alpha occ. eigenvalues -- -10.11015 -3.43677 -3.42386 -3.42312 -2.07724 Alpha occ. eigenvalues -- -2.07475 -2.07412 -2.06422 -2.06328 -2.06080 Alpha occ. eigenvalues -- -2.06052 -2.06020 -2.05984 -0.85834 -0.71181 Alpha occ. eigenvalues -- -0.67542 -0.54089 -0.53639 -0.43621 -0.38933 Alpha occ. eigenvalues -- -0.38151 -0.34474 -0.30680 -0.30662 -0.27504 Alpha occ. eigenvalues -- -0.19765 -0.19498 -0.17888 -0.17805 -0.17787 Alpha occ. eigenvalues -- -0.16360 -0.16263 -0.16249 -0.15531 -0.15283 Alpha occ. eigenvalues -- -0.15244 -0.14813 -0.14804 -0.14709 -0.14698 Alpha occ. eigenvalues -- -0.13711 -0.13677 -0.13004 -0.06081 -0.02083 Alpha virt. eigenvalues -- 0.05982 0.06606 0.06971 0.10057 0.10066 Alpha virt. eigenvalues -- 0.10868 0.12199 0.12358 0.15027 0.15860 Alpha virt. eigenvalues -- 0.16120 0.16949 0.20749 0.21660 0.21745 Alpha virt. eigenvalues -- 0.21967 0.22484 0.23984 0.24208 0.25987 Alpha virt. eigenvalues -- 0.26402 0.27937 0.28555 0.29002 0.30514 Alpha virt. eigenvalues -- 0.31303 0.32840 0.34368 0.37923 0.38600 Alpha virt. eigenvalues -- 0.39922 0.42822 0.44013 0.45062 0.45588 Alpha virt. eigenvalues -- 0.46692 0.48887 0.50861 0.51112 0.53560 Alpha virt. eigenvalues -- 0.54365 0.54538 0.56783 0.58498 0.64889 Alpha virt. eigenvalues -- 0.66265 0.67223 0.68147 0.69836 0.73122 Alpha virt. eigenvalues -- 0.73934 0.74236 0.74906 0.75137 0.75293 Alpha virt. eigenvalues -- 0.77127 0.79175 0.79580 0.79816 0.80968 Alpha virt. eigenvalues -- 0.81135 0.83848 0.90819 0.96569 0.97645 Alpha virt. eigenvalues -- 0.98801 1.02059 1.02260 1.16103 1.18222 Alpha virt. eigenvalues -- 1.21839 1.24427 1.28783 1.32472 1.38845 Alpha virt. eigenvalues -- 1.49457 1.56516 1.75177 1.83293 1.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457729 0.389226 -0.087312 -0.041578 -0.233518 0.519005 2 C 0.389226 5.179554 0.517161 -0.045531 -0.037125 -0.045103 3 C -0.087312 0.517161 5.036282 0.515012 -0.099150 -0.040728 4 C -0.041578 -0.045531 0.515012 5.218498 0.400243 -0.048212 5 C -0.233518 -0.037125 -0.099150 0.400243 5.445075 0.529852 6 N 0.519005 -0.045103 -0.040728 -0.048212 0.529852 6.196455 7 H 0.003876 -0.020970 0.315579 -0.030701 0.003441 -0.000335 8 H 0.333141 -0.055127 0.004335 -0.001671 0.007624 -0.034631 9 H -0.017674 0.289184 -0.011179 0.005710 0.001556 0.003378 10 H 0.001668 0.005045 -0.008782 0.291275 -0.018198 0.003812 11 H 0.008531 -0.001960 0.003984 -0.058460 0.327306 -0.034020 12 Ag 0.001070 -0.009816 -0.000750 0.000654 0.000130 0.000105 13 Ag -0.001682 -0.001753 -0.008644 -0.002232 -0.000546 -0.000618 14 Ag 0.000380 -0.001664 -0.006396 0.001535 -0.000235 0.000049 7 8 9 10 11 12 1 C 0.003876 0.333141 -0.017674 0.001668 0.008531 0.001070 2 C -0.020970 -0.055127 0.289184 0.005045 -0.001960 -0.009816 3 C 0.315579 0.004335 -0.011179 -0.008782 0.003984 -0.000750 4 C -0.030701 -0.001671 0.005710 0.291275 -0.058460 0.000654 5 C 0.003441 0.007624 0.001556 -0.018198 0.327306 0.000130 6 N -0.000335 -0.034631 0.003378 0.003812 -0.034020 0.000105 7 H 0.428559 -0.000075 -0.002384 -0.001794 -0.000075 -0.000303 8 H -0.000075 0.517298 0.003509 0.000007 0.000022 0.000994 9 H -0.002384 0.003509 0.449603 -0.000076 0.000005 0.013835 10 H -0.001794 0.000007 -0.000076 0.500546 0.004347 0.000115 11 H -0.000075 0.000022 0.000005 0.004347 0.544421 0.000044 12 Ag -0.000303 0.000994 0.013835 0.000115 0.000044 18.913613 13 Ag 0.017447 -0.000225 0.002551 0.000374 -0.000176 0.280390 14 Ag 0.007235 0.000039 0.001088 0.002115 0.000132 0.053302 13 14 1 C -0.001682 0.000380 2 C -0.001753 -0.001664 3 C -0.008644 -0.006396 4 C -0.002232 0.001535 5 C -0.000546 -0.000235 6 N -0.000618 0.000049 7 H 0.017447 0.007235 8 H -0.000225 0.000039 9 H 0.002551 0.001088 10 H 0.000374 0.002115 11 H -0.000176 0.000132 12 Ag 0.280390 0.053302 13 Ag 18.895581 0.281316 14 Ag 0.281316 18.934131 Mulliken atomic charges: 1 1 C -0.332863 2 C -0.161120 3 C -0.129413 4 C -0.204543 5 C -0.326456 6 N -0.049009 7 H 0.280499 8 H 0.224759 9 H 0.260893 10 H 0.219546 11 H 0.205899 12 Ag -0.253383 13 Ag -0.461782 14 Ag -0.273027 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.108104 2 C 0.099773 3 C 0.151086 4 C 0.015003 5 C -0.120557 6 N -0.049009 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.253383 13 Ag -0.461782 14 Ag -0.273027 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.136314 2 C -0.125398 3 C 0.065954 4 C -0.124995 5 C 0.130557 6 N -0.382623 7 H 0.083911 8 H 0.024488 9 H 0.084495 10 H 0.056704 11 H -0.004271 12 Ag -0.524457 13 Ag 0.179096 14 Ag -0.599777 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160802 2 C -0.040903 3 C 0.149865 4 C -0.068291 5 C 0.126286 6 N -0.382623 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.524457 13 Ag 0.179096 14 Ag -0.599777 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5496.1075 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6366 Y= 0.5302 Z= 13.8084 Tot= 13.9152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.4453 YY= -108.5221 ZZ= -171.4473 XY= 4.3491 XZ= -14.3309 YZ= -3.7487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0263 YY= 30.9494 ZZ= -31.9757 XY= 4.3491 XZ= -14.3309 YZ= -3.7487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3414 YYY= 25.3820 ZZZ= 1023.8801 XYY= -9.8077 XXY= -4.2046 XXZ= 276.2917 XZZ= -41.0095 YZZ= 42.4765 YYZ= 252.5503 XYZ= -15.6219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3289.8828 YYYY= -319.6727 ZZZZ= -8431.7394 XXXY= 227.3951 XXXZ= -644.9986 YYYX= 213.9321 YYYZ= -264.4711 ZZZX= -192.9435 ZZZY= -421.4246 XXYY= -567.8019 XXZZ= -1942.8343 YYZZ= -1277.0804 XXYZ= -66.0075 YYXZ= -124.3958 ZZXY= 139.2983 N-N= 6.076603898857D+02 E-N=-2.745348491747D+03 KE= 4.086397381917D+02 Exact polarizability: 421.026 -65.214 191.418-101.638 41.648 307.030 Approx polarizability: 765.377-137.433 303.193-240.981 84.668 496.576 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 22:45:45 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 6.43879339D-01 2.08605768D-01 5.43264863D+00 Polarizability= 4.21025665D+02-6.52135196D+01 1.91418302D+02 -1.01638035D+02 4.16477886D+01 3.07030461D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130071 -0.000088652 -0.000214317 2 6 0.000184082 -0.000040172 0.000050317 3 6 -0.000173812 -0.000009595 -0.000224663 4 6 0.000345306 -0.000020215 0.000483430 5 6 -0.000195725 -0.000101613 -0.000712090 6 7 0.000179368 0.000016621 0.000870970 7 1 -0.000066132 0.000000770 -0.000223595 8 1 -0.000111756 0.000036040 -0.000085442 9 1 -0.000182221 0.000041520 -0.000084609 10 1 -0.000195023 0.000057023 -0.000194047 11 1 -0.000064490 0.000107702 0.000350819 12 47 -0.000468804 0.000140722 0.000916891 13 47 0.001014092 -0.000288653 -0.000094728 14 47 -0.000394956 0.000148503 0.001050789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050789 RMS 0.000368655 Leave Link 716 at Sun May 18 22:45:45 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 Sun May 18 22:45:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 608.3716850474 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 22:45:48 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145782 NUsed= 149861 NTot= 149877 NSgBfM= 136 136 136 136. Leave Link 302 at Sun May 18 22:45:53 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 609.0829802091 hartrees. Leave Link 303 at Sun May 18 22:45:54 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 Sun May 18 22:45:55 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= 149861 LGW= 149860. Keep R1 integrals in memory in canonical form, NReq= 44955103. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Iteration 1 EE= -685.700296297905 Grad=1.344D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.857002962979D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.857006674852D+02 DE=-3.71D-04 ILin= 3 X=4.243D-01 Y=-6.857007433463D+02 DE=-4.47D-04 ILin= 4 X=6.000D-01 Y=-6.857007727136D+02 DE=-4.76D-04 ILin= 5 X=8.485D-01 Y=-6.857006584328D+02 DE=-3.62D-04 An expanding polynomial of degree 5 produced 0.5687 Iteration 2 EE= -685.700774164490 Delta-E= -0.000477866585 Grad=7.342D-03 QCNR: CnvC1=8.94D-09 CnvC2=8.94D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.05D-04 Max=4.77D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-04 Max=9.97D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.73D-05 Max=2.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.69D-05 Max=7.52D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.91D-05 Max=7.16D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-05 Max=3.76D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-05 Max=2.20D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.96D-06 Max=3.01D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-06 Max=1.96D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.28D-07 Max=7.27D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.55D-07 Max=2.64D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-07 Max=1.55D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.11D-08 Max=4.18D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.38D-08 Max=1.76D-07 LinEq1: Iter= 14 NonCon= 1 RMS=6.31D-09 Max=1.71D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.29D-09 Max=5.21D-08 Linear equations converged to 8.944D-09 8.944D-08 after 15 iterations. Angle between quadratic step and gradient= 54.91 degrees. ILin= 1 X=0.000D+00 Y=-6.857007741645D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.857008471132D+02 DE=-7.29D-05 ILin= 3 X=1.414D+00 Y=-6.857008345456D+02 DE=-6.04D-05 An expanding polynomial of degree 3 produced 0.9994 Iteration 3 EE= -685.700847113226 Delta-E= -0.000072948736 Grad=2.781D-05 QCNR: CnvC1=2.78D-10 CnvC2=2.78D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.61D-07 Max=3.21D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.69D-07 Max=9.12D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.59D-07 Max=2.75D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-07 Max=3.06D-06 LinEq1: Iter= 4 NonCon= 1 RMS=8.66D-08 Max=2.22D-06 LinEq1: Iter= 5 NonCon= 1 RMS=5.13D-08 Max=9.92D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.95D-08 Max=8.36D-07 LinEq1: Iter= 7 NonCon= 1 RMS=8.65D-09 Max=1.81D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.58D-09 Max=7.60D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.49D-09 Max=2.76D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.32D-10 Max=2.06D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.67D-10 Max=1.27D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.41D-10 Max=7.46D-09 LinEq1: Iter= 13 NonCon= 1 RMS=9.97D-11 Max=2.79D-09 LinEq1: Iter= 14 NonCon= 0 RMS=7.32D-11 Max=1.46D-09 Linear equations converged to 2.781D-10 2.781D-09 after 14 iterations. Angle between quadratic step and gradient= 52.99 degrees. ILin= 1 X=0.000D+00 Y=-6.857008471132D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.857008471143D+02 DE=-1.10D-09 Iteration 4 EE= -685.700847114330 Delta-E= -0.000000001103 Grad=3.187D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.700847114 a.u. after 4 cycles Convg = 0.3187D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.6780 Leave Link 508 at Sun May 18 22:52:35 2008, MaxMem= 62914560 cpu: 398.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 130 NOA= 50 NOB= 50 NVA= 80 NVB= 80 **** Warning!!: The smallest alpha delta epsilon is 0.86995448D-01 Leave Link 801 at Sun May 18 22:52:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2022 LenP2D= 9310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 22:52:44 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 22:52:44 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:58:24 2008, MaxMem= 62914560 cpu: 337.7 (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= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.422357D+03 2 -0.656170D+02 0.192477D+03 3 -0.102667D+03 0.423444D+02 0.311593D+03 Isotropic polarizability for W= 0.000000 308.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 23:00:12 2008, MaxMem= 62914560 cpu: 106.8 (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 -- -14.24653 -10.14326 -10.14232 -10.12043 -10.11896 Alpha occ. eigenvalues -- -10.11445 -3.46244 -3.44971 -3.44877 -2.10292 Alpha occ. eigenvalues -- -2.10039 -2.09981 -2.09001 -2.08899 -2.08669 Alpha occ. eigenvalues -- -2.08637 -2.08578 -2.08551 -0.85805 -0.71409 Alpha occ. eigenvalues -- -0.67603 -0.54172 -0.53806 -0.43771 -0.39036 Alpha occ. eigenvalues -- -0.38321 -0.34554 -0.31061 -0.30676 -0.27666 Alpha occ. eigenvalues -- -0.22336 -0.20451 -0.20367 -0.19670 -0.18841 Alpha occ. eigenvalues -- -0.18826 -0.18107 -0.17873 -0.17858 -0.17820 Alpha occ. eigenvalues -- -0.17403 -0.17386 -0.17275 -0.17267 -0.16284 Alpha occ. eigenvalues -- -0.16251 -0.16100 -0.15572 -0.08642 -0.04657 Alpha virt. eigenvalues -- 0.04042 0.05836 0.06822 0.07397 0.07522 Alpha virt. eigenvalues -- 0.08398 0.09440 0.09738 0.12412 0.13158 Alpha virt. eigenvalues -- 0.13458 0.14319 0.17808 0.19212 0.19296 Alpha virt. eigenvalues -- 0.20104 0.21305 0.21808 0.24060 0.25361 Alpha virt. eigenvalues -- 0.25840 0.26380 0.26935 0.28124 0.28382 Alpha virt. eigenvalues -- 0.30374 0.32688 0.33719 0.38069 0.38622 Alpha virt. eigenvalues -- 0.39090 0.41984 0.42920 0.43971 0.45348 Alpha virt. eigenvalues -- 0.46383 0.48588 0.50401 0.50997 0.53319 Alpha virt. eigenvalues -- 0.53752 0.53847 0.55989 0.58275 0.63618 Alpha virt. eigenvalues -- 0.64649 0.65277 0.66541 0.67317 0.71774 Alpha virt. eigenvalues -- 0.71883 0.72590 0.73436 0.74222 0.75169 Alpha virt. eigenvalues -- 0.76660 0.77013 0.77569 0.78603 0.78981 Alpha virt. eigenvalues -- 0.80670 0.82113 0.88394 0.93915 0.95252 Alpha virt. eigenvalues -- 0.98835 0.99475 1.00113 1.16569 1.18028 Alpha virt. eigenvalues -- 1.21502 1.24006 1.29161 1.31878 1.37843 Alpha virt. eigenvalues -- 1.49368 1.56018 1.74655 1.81318 1.84934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460615 0.387112 -0.089082 -0.042045 -0.232236 0.518760 2 C 0.387112 5.184226 0.520892 -0.046741 -0.036750 -0.043465 3 C -0.089082 0.520892 5.031223 0.518617 -0.097179 -0.041176 4 C -0.042045 -0.046741 0.518617 5.204566 0.401485 -0.044800 5 C -0.232236 -0.036750 -0.097179 0.401485 5.427833 0.526647 6 N 0.518760 -0.043465 -0.041176 -0.044800 0.526647 6.183067 7 H 0.003710 -0.022689 0.317215 -0.030686 0.003414 -0.000346 8 H 0.332119 -0.058418 0.004021 -0.001796 0.008348 -0.034264 9 H -0.017169 0.288908 -0.012157 0.005654 0.001629 0.003463 10 H 0.001779 0.004946 -0.011371 0.294863 -0.016385 0.003674 11 H 0.008532 -0.001845 0.003779 -0.058590 0.332321 -0.033268 12 Ag 0.000838 -0.005260 -0.001713 0.000558 0.000205 0.000180 13 Ag -0.001797 -0.001321 -0.006077 -0.002164 -0.000677 -0.000637 14 Ag 0.000425 -0.001548 -0.005316 0.001970 -0.000210 0.000066 7 8 9 10 11 12 1 C 0.003710 0.332119 -0.017169 0.001779 0.008532 0.000838 2 C -0.022689 -0.058418 0.288908 0.004946 -0.001845 -0.005260 3 C 0.317215 0.004021 -0.012157 -0.011371 0.003779 -0.001713 4 C -0.030686 -0.001796 0.005654 0.294863 -0.058590 0.000558 5 C 0.003414 0.008348 0.001629 -0.016385 0.332321 0.000205 6 N -0.000346 -0.034264 0.003463 0.003674 -0.033268 0.000180 7 H 0.445718 -0.000082 -0.002528 -0.001912 -0.000077 -0.000616 8 H -0.000082 0.523410 0.003816 0.000007 0.000031 0.001097 9 H -0.002528 0.003816 0.467106 -0.000077 0.000006 0.012083 10 H -0.001912 0.000007 -0.000077 0.494510 0.003935 0.000125 11 H -0.000077 0.000031 0.000006 0.003935 0.520762 0.000052 12 Ag -0.000616 0.001097 0.012083 0.000125 0.000052 18.938192 13 Ag 0.016734 -0.000273 0.001786 0.000122 -0.000199 0.285049 14 Ag 0.005986 0.000046 0.001013 0.001868 0.000110 0.054592 13 14 1 C -0.001797 0.000425 2 C -0.001321 -0.001548 3 C -0.006077 -0.005316 4 C -0.002164 0.001970 5 C -0.000677 -0.000210 6 N -0.000637 0.000066 7 H 0.016734 0.005986 8 H -0.000273 0.000046 9 H 0.001786 0.001013 10 H 0.000122 0.001868 11 H -0.000199 0.000110 12 Ag 0.285049 0.054592 13 Ag 18.897030 0.276625 14 Ag 0.276625 18.909208 Mulliken atomic charges: 1 1 C -0.331561 2 C -0.168047 3 C -0.131675 4 C -0.200890 5 C -0.318442 6 N -0.037902 7 H 0.266158 8 H 0.221938 9 H 0.246468 10 H 0.223917 11 H 0.224452 12 Ag -0.285381 13 Ag -0.464201 14 Ag -0.244834 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.109623 2 C 0.078422 3 C 0.134483 4 C 0.023028 5 C -0.093990 6 N -0.037902 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.285381 13 Ag -0.464201 14 Ag -0.244834 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.134542 2 C -0.118983 3 C 0.073200 4 C -0.125758 5 C 0.137590 6 N -0.367553 7 H 0.060727 8 H 0.022546 9 H 0.064774 10 H 0.058945 11 H 0.014398 12 Ag -0.598334 13 Ag 0.176602 14 Ag -0.532695 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157088 2 C -0.054210 3 C 0.133927 4 C -0.066813 5 C 0.151989 6 N -0.367553 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.598334 13 Ag 0.176602 14 Ag -0.532695 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 5507.4754 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6637 Y= 0.9309 Z= 16.7676 Tot= 16.8065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.6087 YY= -108.6839 ZZ= -188.4122 XY= 4.3883 XZ= -10.7688 YZ= -5.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9596 YY= 35.8843 ZZ= -43.8439 XY= 4.3883 XZ= -10.7688 YZ= -5.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5463 YYY= 27.8159 ZZZ= 1152.8925 XYY= -12.6609 XXY= -0.4087 XXZ= 292.3507 XZZ= -56.2629 YZZ= 55.1499 YYZ= 258.9896 XYZ= -19.0744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3236.1520 YYYY= -321.6621 ZZZZ= -9297.9229 XXXY= 222.5362 XXXZ= -610.3278 YYYX= 214.0662 YYYZ= -275.6961 ZZZX= -55.3932 ZZZY= -510.4275 XXYY= -564.5121 XXZZ= -2039.6422 YYZZ= -1321.2238 XXYZ= -76.3322 YYXZ= -115.1125 ZZXY= 166.3757 N-N= 6.090829802091D+02 E-N=-2.746702688909D+03 KE= 4.086393131100D+02 Exact polarizability: 422.357 -65.617 192.477-102.667 42.344 311.593 Approx polarizability: 767.725-137.951 304.423-242.098 85.015 498.280 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 23:00:13 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.61119200D-01 3.66234889D-01 6.59686484D+00 Polarizability= 4.22357435D+02-6.56170166D+01 1.92476548D+02 -1.02667115D+02 4.23443810D+01 3.11593431D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129019 0.000078930 0.000224549 2 6 -0.000177050 0.000038769 -0.000030604 3 6 0.000185088 0.000016973 0.000246941 4 6 -0.000362336 0.000028802 -0.000496583 5 6 0.000194362 0.000102630 0.000721518 6 7 -0.000170583 -0.000022146 -0.000851655 7 1 0.000034028 0.000004269 0.000187695 8 1 0.000112477 -0.000052154 0.000096066 9 1 0.000188139 -0.000061095 0.000041582 10 1 0.000181052 -0.000039781 0.000187942 11 1 0.000049798 -0.000090078 -0.000307643 12 47 0.000508879 -0.000167379 -0.001025738 13 47 -0.001008750 0.000288858 0.000082830 14 47 0.000393916 -0.000126598 -0.000966627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025738 RMS 0.000369506 Leave Link 716 at Sun May 18 23:00:14 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= 1 EMax= 9.20D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 7.68D-02 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 1.66D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 6.11D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.155394D+04 K= 2 block: 1 2 1 0.161739D+03 2 -0.214041D+03 -0.338467D+01 K= 3 block: 1 2 3 1 -0.352188D+03 2 0.106159D+03 -0.279756D+03 3 0.270244D+03 -0.182596D+03 -0.120731D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 36 EMax= 4.01D-02 Leave Link 106 at Sun May 18 23:00:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.52994530D-01 2.87095541D-01 6.01260942D+00 Polarizability= 4.20386751D+02-6.51099418D+01 1.91970909D+02 -1.00530421D+02 4.15133958D+01 3.08140512D+02 HyperPolar =-1.55394416D+03 1.61739146D+02-2.14041496D+02 -3.38467256D+00-3.52188383D+02 1.06158850D+02 -2.79756211D+02 2.70244473D+02-1.82596427D+02 -1.20730988D+03 Full mass-weighted force constant matrix: Low frequencies --- -4.7405 -0.0003 -0.0003 0.0003 2.0873 4.2991 Low frequencies --- 16.5281 19.1173 22.7195 Diagonal vibrational polarizability: 52.0650368 70.3765042 122.4116885 Diagonal vibrational hyperpolarizability: 1571.3558964 503.9575649 1915.6587626 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 -- 16.3413 18.9383 22.6767 Red. masses -- 5.5885 8.3712 4.5829 Frc consts -- 0.0009 0.0018 0.0014 IR Inten -- 1.2311 0.2906 0.5663 Raman Activ -- 4.6713 10.3286 3.2504 Depolar (P) -- 0.7293 0.7463 0.7432 Depolar (U) -- 0.8435 0.8547 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.04 0.13 0.15 -0.16 0.02 0.27 0.02 2 6 -0.22 0.13 0.08 0.04 0.12 -0.07 0.05 0.14 -0.02 3 6 -0.17 0.11 0.25 0.04 -0.06 0.08 -0.03 -0.13 -0.05 4 6 -0.01 0.02 0.29 0.14 -0.21 0.12 -0.12 -0.27 -0.03 5 6 0.09 -0.05 0.16 0.22 -0.17 0.01 -0.14 -0.13 0.00 6 7 0.04 -0.03 -0.01 0.22 0.00 -0.13 -0.07 0.14 0.03 7 1 -0.24 0.15 0.35 -0.02 -0.09 0.15 -0.01 -0.22 -0.07 8 1 -0.15 0.07 -0.17 0.12 0.29 -0.28 0.08 0.48 0.04 9 1 -0.34 0.19 0.05 -0.03 0.23 -0.10 0.12 0.25 -0.03 10 1 0.04 0.00 0.42 0.15 -0.36 0.23 -0.18 -0.47 -0.06 11 1 0.21 -0.12 0.18 0.30 -0.29 0.04 -0.22 -0.23 0.01 12 47 -0.02 -0.01 -0.09 0.02 0.00 0.09 -0.01 -0.03 -0.02 13 47 0.03 -0.02 0.00 -0.01 0.00 0.04 0.01 0.00 -0.01 14 47 0.03 0.00 0.00 -0.10 0.03 -0.11 0.04 0.03 0.04 4 5 6 A A A Frequencies -- 30.8234 36.7656 44.7045 Red. masses -- 86.1566 24.6763 7.4534 Frc consts -- 0.0482 0.0197 0.0088 IR Inten -- 0.0236 0.2936 0.6930 Raman Activ -- 0.0172 0.8109 1.3479 Depolar (P) -- 0.4089 0.4026 0.3261 Depolar (U) -- 0.5804 0.5740 0.4919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 -0.09 0.01 -0.20 0.18 0.03 0.28 2 6 0.08 0.06 -0.02 -0.17 0.17 -0.10 0.26 0.11 0.19 3 6 0.06 0.07 -0.08 -0.12 0.18 0.05 0.23 0.11 0.09 4 6 -0.03 0.00 -0.08 0.01 0.03 0.09 0.11 0.02 0.09 5 6 -0.08 -0.08 -0.01 0.09 -0.13 -0.01 0.03 -0.07 0.19 6 7 -0.06 -0.09 0.05 0.03 -0.13 -0.15 0.06 -0.06 0.28 7 1 0.10 0.12 -0.13 -0.17 0.29 0.13 0.29 0.17 0.02 8 1 0.03 -0.03 0.10 -0.13 0.00 -0.31 0.20 0.02 0.36 9 1 0.14 0.10 -0.01 -0.27 0.27 -0.13 0.35 0.17 0.19 10 1 -0.05 0.00 -0.13 0.06 0.03 0.21 0.08 0.01 0.02 11 1 -0.15 -0.13 -0.01 0.19 -0.25 0.02 -0.06 -0.14 0.19 12 47 0.08 0.36 -0.02 0.09 -0.02 0.20 -0.04 -0.01 -0.03 13 47 -0.19 -0.70 0.03 -0.16 0.03 -0.30 -0.05 0.00 -0.08 14 47 0.11 0.35 -0.01 0.10 -0.02 0.14 -0.02 -0.01 -0.03 7 8 9 A A A Frequencies -- 46.3776 102.4251 167.8395 Red. masses -- 5.1681 106.5579 106.8793 Frc consts -- 0.0065 0.6586 1.7739 IR Inten -- 1.8983 0.0100 24.6856 Raman Activ -- 4.0583 65.7552 0.0980 Depolar (P) -- 0.7357 0.2002 0.6531 Depolar (U) -- 0.8477 0.3337 0.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.03 0.27 -0.11 0.02 0.00 0.01 0.00 0.00 0.00 3 6 0.04 0.31 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.08 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 -0.19 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 6 7 -0.09 -0.23 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 7 1 0.08 0.49 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.04 -0.03 0.01 0.00 0.02 0.01 0.00 0.00 9 1 0.08 0.43 -0.13 0.03 0.00 0.01 0.01 0.00 0.00 10 1 -0.03 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.13 -0.38 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 47 0.00 -0.02 0.00 0.60 -0.17 -0.32 -0.36 0.10 0.19 13 47 0.03 0.00 0.05 -0.03 0.00 -0.06 0.68 -0.20 -0.40 14 47 -0.01 -0.01 0.00 -0.58 0.17 0.37 -0.33 0.10 0.21 10 11 12 A A A Frequencies -- 395.7773 430.0313 615.3776 Red. masses -- 2.5226 3.6985 7.1956 Frc consts -- 0.2328 0.4030 1.6055 IR Inten -- 0.0223 4.8235 5.0776 Raman Activ -- 0.0512 0.3043 6.5489 Depolar (P) -- 0.7457 0.7447 0.7107 Depolar (U) -- 0.8544 0.8537 0.8309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.18 -0.03 -0.02 -0.11 0.02 0.11 -0.04 -0.17 2 6 -0.03 -0.19 0.03 -0.03 -0.16 0.02 0.18 -0.06 -0.16 3 6 0.00 0.00 0.00 0.05 0.27 -0.04 0.31 -0.02 0.25 4 6 0.03 0.18 -0.03 -0.03 -0.16 0.02 -0.11 0.05 0.21 5 6 -0.03 -0.18 0.03 -0.02 -0.11 0.02 -0.14 0.05 0.15 6 7 0.00 0.00 0.00 0.05 0.26 -0.04 -0.31 0.02 -0.26 7 1 0.00 0.01 0.00 0.12 0.63 -0.10 0.31 -0.02 0.27 8 1 0.09 0.50 -0.08 -0.04 -0.23 0.04 0.22 -0.02 0.16 9 1 -0.07 -0.39 0.06 -0.06 -0.33 0.05 -0.15 -0.01 -0.23 10 1 0.08 0.41 -0.06 -0.06 -0.33 0.05 -0.25 0.03 -0.12 11 1 -0.09 -0.49 0.08 -0.04 -0.23 0.04 0.20 -0.01 0.19 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 670.9051 744.8234 787.4414 Red. masses -- 6.4981 1.6079 1.7867 Frc consts -- 1.7233 0.5255 0.6527 IR Inten -- 1.0717 41.7575 23.7890 Raman Activ -- 10.0180 2.1291 0.4139 Depolar (P) -- 0.6659 0.7500 0.7441 Depolar (U) -- 0.7995 0.8571 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.06 0.03 -0.01 -0.07 0.01 0.02 0.12 -0.02 2 6 -0.04 -0.04 -0.34 0.02 0.11 -0.02 -0.01 -0.04 0.01 3 6 0.09 -0.04 -0.12 -0.01 -0.05 0.01 0.02 0.12 -0.02 4 6 0.34 -0.07 -0.03 0.02 0.12 -0.02 -0.01 -0.03 0.00 5 6 0.04 0.04 0.32 -0.01 -0.07 0.01 0.02 0.13 -0.02 6 7 -0.08 0.03 0.11 0.02 0.10 -0.02 -0.02 -0.13 0.02 7 1 -0.16 0.06 0.18 -0.09 -0.49 0.07 -0.06 -0.30 0.05 8 1 -0.29 0.07 0.12 -0.10 -0.53 0.08 -0.03 -0.14 0.02 9 1 0.15 -0.07 -0.30 -0.03 -0.18 0.03 -0.11 -0.57 0.09 10 1 0.26 -0.08 -0.21 -0.04 -0.21 0.03 -0.12 -0.64 0.10 11 1 -0.07 0.06 0.30 -0.10 -0.55 0.08 -0.03 -0.17 0.03 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 927.9540 972.2258 986.9880 Red. masses -- 1.2541 1.3267 6.5801 Frc consts -- 0.6363 0.7389 3.7766 IR Inten -- 0.1431 1.9682 14.0655 Raman Activ -- 1.3592 1.6773 34.9368 Depolar (P) -- 0.7499 0.7500 0.3266 Depolar (U) -- 0.8571 0.8571 0.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.01 0.02 0.08 -0.01 -0.08 0.03 0.10 2 6 -0.01 -0.06 0.01 -0.01 -0.03 0.00 -0.02 0.06 0.35 3 6 0.00 -0.01 0.00 -0.01 -0.07 0.01 0.00 0.00 0.00 4 6 0.01 0.06 -0.01 -0.01 -0.05 0.01 0.34 -0.08 -0.09 5 6 0.01 0.08 -0.01 0.02 0.11 -0.02 0.08 -0.03 -0.09 6 7 0.00 0.00 0.00 0.00 -0.02 0.00 -0.33 0.02 -0.27 7 1 0.01 0.04 -0.01 0.08 0.47 -0.07 0.01 0.00 0.00 8 1 0.09 0.51 -0.08 -0.09 -0.47 0.07 -0.09 0.03 0.11 9 1 0.09 0.49 -0.07 0.03 0.18 -0.03 0.24 0.02 0.43 10 1 -0.09 -0.48 0.07 0.05 0.28 -0.04 0.46 -0.07 0.15 11 1 -0.08 -0.44 0.07 -0.11 -0.61 0.09 0.10 -0.03 -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 19 20 21 A A A Frequencies -- 1020.1829 1040.7690 1071.3639 Red. masses -- 1.4573 4.1772 1.3379 Frc consts -- 0.8936 2.6659 0.9048 IR Inten -- 0.5116 3.8519 0.4450 Raman Activ -- 0.4314 20.0238 0.5881 Depolar (P) -- 0.7477 0.2350 0.6820 Depolar (U) -- 0.8556 0.3806 0.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.02 -0.25 0.05 0.01 0.01 -0.02 0.01 2 6 0.02 0.10 -0.01 -0.06 0.02 0.03 0.02 0.09 -0.02 3 6 0.01 0.03 0.00 0.28 -0.02 0.23 -0.03 -0.12 0.02 4 6 -0.02 -0.10 0.02 0.02 -0.01 -0.06 0.02 0.06 -0.01 5 6 0.02 0.09 -0.01 -0.04 -0.03 -0.25 0.00 -0.01 -0.01 6 7 0.00 0.00 0.00 0.09 -0.01 0.07 -0.01 -0.01 0.01 7 1 -0.03 -0.17 0.02 0.30 -0.01 0.26 0.10 0.71 -0.07 8 1 0.09 0.50 -0.08 -0.35 0.03 -0.25 0.05 0.15 0.00 9 1 -0.09 -0.48 0.07 -0.28 0.05 0.00 -0.12 -0.51 0.06 10 1 0.09 0.49 -0.08 -0.06 -0.04 -0.29 -0.05 -0.36 0.08 11 1 -0.07 -0.40 0.06 -0.32 0.02 -0.30 -0.01 0.09 -0.03 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1077.1584 1093.4472 1202.7084 Red. masses -- 1.8582 2.0506 1.1054 Frc consts -- 1.2703 1.4445 0.9420 IR Inten -- 0.0990 9.1174 2.5430 Raman Activ -- 2.5756 4.6238 1.3898 Depolar (P) -- 0.1912 0.6579 0.6623 Depolar (U) -- 0.3211 0.7937 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.03 -0.14 0.04 0.09 0.00 0.00 0.00 2 6 0.00 0.03 0.11 0.10 -0.03 -0.09 0.04 -0.01 0.00 3 6 0.06 -0.04 -0.07 0.00 0.00 -0.03 -0.05 0.02 0.05 4 6 -0.09 0.02 -0.01 -0.10 0.04 0.12 -0.01 0.00 -0.03 5 6 0.03 0.01 0.14 0.07 -0.03 -0.12 0.02 -0.01 -0.02 6 7 0.06 -0.02 -0.07 -0.01 0.00 -0.03 0.00 0.00 -0.01 7 1 0.33 -0.04 -0.39 0.04 -0.02 -0.10 -0.43 0.15 0.52 8 1 -0.23 0.00 -0.36 -0.11 0.05 0.18 -0.01 0.00 -0.04 9 1 0.24 -0.08 0.19 0.62 -0.12 0.01 0.47 -0.08 0.08 10 1 -0.27 -0.05 -0.37 0.10 0.07 0.60 -0.20 -0.03 -0.47 11 1 0.36 -0.03 0.18 0.25 -0.06 -0.10 0.13 -0.02 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1245.7781 1310.7987 1393.8282 Red. masses -- 1.2618 8.7324 1.1982 Frc consts -- 1.1538 8.8401 1.3715 IR Inten -- 2.0728 0.9678 0.2845 Raman Activ -- 19.7087 1.9147 8.1387 Depolar (P) -- 0.5352 0.6814 0.4529 Depolar (U) -- 0.6972 0.8105 0.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.10 -0.10 -0.04 -0.36 0.03 0.00 0.05 2 6 -0.04 0.00 -0.03 0.25 -0.04 0.05 0.03 0.00 0.00 3 6 0.00 0.00 -0.01 -0.16 0.06 0.19 0.04 -0.02 -0.05 4 6 -0.03 0.00 -0.02 -0.10 -0.02 -0.25 -0.01 0.00 -0.03 5 6 0.09 -0.02 -0.04 0.38 -0.07 0.02 -0.05 0.01 -0.02 6 7 -0.01 0.00 -0.01 -0.26 0.10 0.31 -0.04 0.01 0.05 7 1 0.03 -0.01 -0.04 0.29 -0.11 -0.35 -0.20 0.07 0.25 8 1 0.13 0.06 0.55 -0.04 -0.01 -0.10 -0.17 -0.05 -0.56 9 1 -0.44 0.07 -0.11 -0.20 0.03 -0.04 -0.28 0.04 -0.06 10 1 -0.16 -0.02 -0.34 0.06 0.01 0.14 0.11 0.02 0.25 11 1 0.53 -0.10 0.02 0.17 -0.03 0.02 0.60 -0.10 0.06 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1471.0166 1497.5557 1612.1085 Red. masses -- 1.9839 1.7780 5.1228 Frc consts -- 2.5293 2.3493 7.8441 IR Inten -- 16.9226 17.0657 20.3025 Raman Activ -- 11.9208 11.5295 17.4080 Depolar (P) -- 0.5256 0.4927 0.3338 Depolar (U) -- 0.6891 0.6601 0.5005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.01 -0.01 -0.02 -0.13 -0.10 -0.02 -0.27 2 6 0.12 -0.01 0.08 -0.11 0.02 0.03 0.10 0.01 0.17 3 6 0.05 -0.02 -0.05 0.05 0.00 0.05 0.06 -0.05 -0.28 4 6 -0.10 0.00 -0.11 0.01 -0.02 -0.10 0.09 0.03 0.33 5 6 0.03 0.01 0.10 -0.13 0.03 0.01 -0.07 -0.01 -0.13 6 7 0.08 -0.03 -0.09 0.05 0.00 0.05 -0.02 0.03 0.14 7 1 -0.36 0.13 0.45 0.08 -0.01 0.05 -0.36 0.09 0.19 8 1 0.00 0.05 0.35 0.21 0.04 0.50 0.09 0.04 0.39 9 1 -0.40 0.07 -0.01 0.40 -0.05 0.14 -0.28 0.07 0.12 10 1 0.10 0.04 0.41 0.20 0.01 0.32 -0.21 -0.02 -0.35 11 1 -0.30 0.07 0.08 0.53 -0.08 0.10 0.09 -0.04 -0.13 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1613.4463 3184.2389 3190.0705 Red. masses -- 5.2172 1.0882 1.0896 Frc consts -- 8.0019 6.5010 6.5328 IR Inten -- 21.2966 32.1575 10.9899 Raman Activ -- 26.0894 155.3992 92.7374 Depolar (P) -- 0.6012 0.4633 0.4756 Depolar (U) -- 0.7510 0.6332 0.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.01 0.01 0.00 0.00 -0.05 0.01 0.01 2 6 0.33 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 3 6 -0.27 0.08 0.16 0.02 0.00 0.01 0.04 0.00 0.04 4 6 0.17 -0.03 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 5 6 -0.28 0.05 -0.02 0.01 -0.01 -0.07 0.00 0.00 0.02 6 7 0.14 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.18 -0.10 -0.43 -0.19 0.01 -0.16 -0.48 0.03 -0.40 8 1 -0.13 0.03 0.05 -0.10 0.02 0.03 0.56 -0.13 -0.17 9 1 -0.36 0.04 -0.16 -0.01 0.01 0.04 -0.07 0.08 0.42 10 1 0.11 -0.05 -0.22 0.36 -0.09 -0.15 0.11 -0.03 -0.04 11 1 0.39 -0.07 0.04 -0.08 0.15 0.86 0.02 -0.03 -0.18 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.7168 3218.7906 3226.8576 Red. masses -- 1.0941 1.0965 1.1016 Frc consts -- 6.5876 6.6932 6.7581 IR Inten -- 3.5147 29.2394 13.6725 Raman Activ -- 179.9984 89.4548 438.1671 Depolar (P) -- 0.6925 0.5761 0.2592 Depolar (U) -- 0.8183 0.7311 0.4116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 0.03 -0.01 0.00 0.02 -0.01 0.00 2 6 0.01 0.00 -0.01 0.01 -0.01 -0.06 0.01 -0.01 -0.05 3 6 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.02 0.00 -0.02 4 6 0.00 0.00 0.00 0.05 -0.01 -0.02 -0.06 0.01 0.02 5 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.50 -0.03 0.42 0.03 0.00 0.02 0.25 -0.02 0.21 8 1 0.64 -0.15 -0.20 -0.28 0.07 0.08 -0.24 0.06 0.07 9 1 -0.03 0.03 0.13 -0.12 0.13 0.69 -0.09 0.09 0.51 10 1 -0.04 0.01 0.01 -0.54 0.13 0.21 0.62 -0.15 -0.25 11 1 -0.03 0.05 0.28 -0.02 0.03 0.20 0.02 -0.04 -0.27 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Atom 13 has atomic number 47 and mass 106.90509 Atom 14 has atomic number 47 and mass 106.90509 Molecular mass: 399.75747 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5892.513476589.60339********** X 0.67289 0.71465 0.19102 Y -0.01293 -0.24682 0.96897 Z 0.73963 -0.65449 -0.15684 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01470 0.01314 0.00694 Rotational constants (GHZ): 0.30628 0.27388 0.14459 Zero-point vibrational energy 237370.5 (Joules/Mol) 56.73292 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.51 27.25 32.63 44.35 52.90 (Kelvin) 64.32 66.73 147.37 241.48 569.43 618.72 885.39 965.28 1071.63 1132.95 1335.12 1398.81 1420.05 1467.81 1497.43 1541.45 1549.79 1573.22 1730.43 1792.39 1885.94 2005.41 2116.46 2154.65 2319.46 2321.39 4581.40 4589.79 4599.36 4631.12 4642.72 Zero-point correction= 0.090410 (Hartree/Particle) Thermal correction to Energy= 0.102104 Thermal correction to Enthalpy= 0.103048 Thermal correction to Gibbs Free Energy= 0.041492 Sum of electronic and zero-point Energies= -685.598524 Sum of electronic and thermal Energies= -685.586830 Sum of electronic and thermal Enthalpies= -685.585886 Sum of electronic and thermal Free Energies= -685.647442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.071 33.594 129.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.849 Rotational 0.889 2.981 34.538 Vibrational 62.294 27.632 51.171 Vibration 1 0.593 1.986 7.035 Vibration 2 0.593 1.986 6.743 Vibration 3 0.593 1.985 6.385 Vibration 4 0.594 1.984 5.776 Vibration 5 0.594 1.982 5.426 Vibration 6 0.595 1.980 5.039 Vibration 7 0.595 1.979 4.966 Vibration 8 0.604 1.947 3.408 Vibration 9 0.625 1.882 2.460 Vibration 10 0.763 1.479 0.978 Vibration 11 0.791 1.405 0.859 Vibration 12 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.822516D-19 -19.084856 -43.944504 Total V=0 0.316674D+23 22.500613 51.809576 Vib (Bot) 0.332220D-34 -34.478574 -79.389850 Vib (Bot) 1 0.126777D+02 1.103042 2.539848 Vib (Bot) 2 0.109383D+02 1.038951 2.392272 Vib (Bot) 3 0.913366D+01 0.960645 2.211966 Vib (Bot) 4 0.671677D+01 0.827161 1.904608 Vib (Bot) 5 0.562899D+01 0.750430 1.727930 Vib (Bot) 6 0.462645D+01 0.665248 1.531791 Vib (Bot) 7 0.445890D+01 0.649228 1.494902 Vib (Bot) 8 0.200273D+01 0.301623 0.694514 Vib (Bot) 9 0.120155D+01 0.079741 0.183611 Vib (Bot) 10 0.451733D+00 -0.345118 -0.794665 Vib (Bot) 11 0.405167D+00 -0.392366 -0.903456 Vib (Bot) 12 0.238802D+00 -0.621962 -1.432119 Vib (V=0) 0.127907D+08 7.106895 16.364230 Vib (V=0) 1 0.131876D+02 1.120166 2.579277 Vib (V=0) 2 0.114497D+02 1.058796 2.437967 Vib (V=0) 3 0.964733D+01 0.984407 2.266682 Vib (V=0) 4 0.723536D+01 0.859460 1.978980 Vib (V=0) 5 0.615115D+01 0.788956 1.816639 Vib (V=0) 6 0.515339D+01 0.712093 1.639656 Vib (V=0) 7 0.498684D+01 0.697826 1.606803 Vib (V=0) 8 0.256421D+01 0.408953 0.941649 Vib (V=0) 9 0.180143D+01 0.255617 0.588580 Vib (V=0) 10 0.117384D+01 0.069609 0.160282 Vib (V=0) 11 0.114355D+01 0.058256 0.134140 Vib (V=0) 12 0.105410D+01 0.022882 0.052687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314159D+09 8.497150 19.565411 Rotational 0.788076D+07 6.896568 15.879935 p3Agm1.wfn IR Spectrum 33333 11 11 1 1 1 1 11111 22111 66 44 3 3 2 2 0000099 9 77 6 6 43 11 21998 11 97 9 1 4 0 9774287 2 84 7 1 39 604433211 79704 32 81 4 1 6 3 3711072 8 75 1 5 06 826571396 XXXXX XX XX X X X X XXXXXXX X XX X X X X XXX XXX XXXXX XX XX X X X XX X X X XX XX XX XX X X XX X XX XX XX XX X X XX X XX XX XX XX X XX X XX X XX XX X XX X XX X XX XX X XX X X X XX XX XX X X X XX XX X X X XX XX X X X XX X X X X X X X X X X X X X X X X X X p3Agm1.wfn Raman Spectrum 33333 11 11 1 1 1 1 11111 22111 66 44 3 3 2 2 0000099 9 77 6 6 43 11 21998 11 97 9 1 4 0 9774287 2 84 7 1 39 604433211 79704 32 81 4 1 6 3 3711072 8 75 1 5 06 826571396 XXXXX XX XX X X X X XXXXXXX X XX X X XX XXXXX XXX XXXXX X X XXXXX X XXXXX 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 -0.000001985 -0.000004172 0.000004435 2 6 0.000000038 -0.000003213 0.000002271 3 6 -0.000000082 0.000001155 -0.000000861 4 6 -0.000002155 0.000004501 -0.000001819 5 6 -0.000003940 0.000003209 0.000000658 6 7 -0.000004001 -0.000001019 0.000003655 7 1 0.000001440 0.000002024 -0.000002613 8 1 -0.000002005 -0.000007502 0.000006932 9 1 0.000001568 -0.000005804 0.000003037 10 1 -0.000002228 0.000007863 -0.000004163 11 1 -0.000005638 0.000005639 0.000000018 12 47 0.000006992 -0.000010169 0.000002142 13 47 0.000006400 -0.000001466 -0.000003807 14 47 0.000005597 0.000008953 -0.000009886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010169 RMS 0.000004582 Leave Link 716 at Sun May 18 23:00:20 2008, MaxMem= 62914560 cpu: 1.9 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000052 RMS 0.000000014 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 --- 0.00116 0.00138 0.00393 0.00803 0.00991 Eigenvalues --- 0.01557 0.01927 0.02354 0.02587 0.02682 Eigenvalues --- 0.03084 0.03178 0.03275 0.03607 0.03798 Eigenvalues --- 0.04257 0.10919 0.11439 0.12495 0.13048 Eigenvalues --- 0.13337 0.14856 0.19080 0.20486 0.21457 Eigenvalues --- 0.28880 0.35676 0.35864 0.35984 0.36393 Eigenvalues --- 0.36537 0.41049 0.41218 0.47562 0.49646 Eigenvalues --- 0.521401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66111 0.00000 0.00000 0.00000 0.00000 2.66111 R2 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R5 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R6 2.66163 0.00000 0.00000 0.00000 0.00000 2.66163 R7 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R8 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R9 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R10 2.56868 0.00000 0.00000 0.00000 0.00000 2.56868 R11 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R12 12.96299 0.00000 0.00000 -0.00001 -0.00001 12.96299 R13 5.13086 0.00000 0.00000 0.00000 0.00000 5.13086 R14 5.12724 0.00000 0.00000 0.00000 0.00000 5.12724 A1 2.15303 0.00000 0.00000 0.00000 0.00000 2.15303 A2 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A3 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A4 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A5 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A6 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A7 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A8 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A9 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A10 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 A11 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A12 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A13 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A14 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A15 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A16 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A17 0.35899 0.00000 0.00000 0.00000 0.00000 0.35900 A18 1.69002 0.00000 0.00000 0.00000 0.00000 1.69002 A19 3.04269 0.00000 0.00000 0.00000 0.00000 3.04269 A20 3.07553 0.00000 0.00000 0.00000 0.00000 3.07553 A21 1.30586 0.00000 0.00000 0.00000 0.00000 1.30586 A22 3.12628 0.00000 0.00000 0.00000 0.00000 3.12628 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D3 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D4 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D5 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D6 0.02211 0.00000 0.00000 0.00000 0.00000 0.02210 D7 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D8 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11934 D9 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D10 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D11 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D12 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00051 D13 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D14 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D15 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D18 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D19 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D20 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D21 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D22 -0.00798 0.00000 0.00000 0.00000 0.00000 -0.00798 D23 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D24 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 Item Value Threshold Converged? 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 50 minutes 21.7 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun May 18 23:00:30 2008.