Entering Gaussian System, Link 0=g03 Input=pyridine6Agp2.gjf Output=pyridine6Agp2.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-28804.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 28805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 23-May-2008 ****************************************** %chk=pyridine6Agp2.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. --------------------------------------------------- #P B3LYP/LANL2DZ opt Freq=Raman nosymm Pop(Regular) --------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri May 23 18:39:47 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine6Ag +2 -------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 N 0 x6 y6 z6 H 0 x7 y7 z7 H 0 x8 y8 z8 H 0 x9 y9 z9 H 0 x10 y10 z10 H 0 x11 y11 z11 Ag 0 x12 y12 z12 Ag 0 x13 y13 z13 Ag 0 x14 y14 z14 Ag 0 x15 y15 z15 Ag 0 x16 y16 z16 Ag 0 x17 y17 z17 Variables: x1 0.57248 y1 -0.6694 z1 -0.82627 x2 0.71286 y2 -0.92165 z2 0.54658 x3 1.7178 y3 -0.24635 z3 1.26487 x4 2.55049 y4 0.66052 z4 0.58231 x5 2.35289 y5 0.86312 z5 -0.79181 x6 1.37905 y6 0.20934 z6 -1.48774 x7 1.84797 y7 -0.42168 z7 2.32866 x8 -0.19205 y8 -1.16978 z8 -1.41126 x9 0.04902 y9 -1.62786 z9 1.03421 x10 3.3363 y10 1.20235 z10 1.09819 x11 2.97471 y11 1.55516 z11 -1.34994 x12 1.08569 y12 0.59684 z12 -3.67954 x13 0.05301 y13 1.9869 z13 -5.83491 x14 1.73892 y14 -0.1655 z14 -6.34109 x15 0.78083 y15 1.38079 z15 -8.54805 x16 2.45739 y16 -0.89366 z16 -8.98385 x17 3.41335 y17 -2.34505 z17 -6.86104 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 IAtWgt= 1 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Fri May 23 18:39:47 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) 1.4029 estimate D2E/DX2 ! ! R2 R(1,6) 1.3639 estimate D2E/DX2 ! ! R3 R(1,8) 1.0849 estimate D2E/DX2 ! ! R4 R(2,3) 1.4078 estimate D2E/DX2 ! ! R5 R(2,9) 1.085 estimate D2E/DX2 ! ! R6 R(3,4) 1.4077 estimate D2E/DX2 ! ! R7 R(3,7) 1.086 estimate D2E/DX2 ! ! R8 R(4,5) 1.403 estimate D2E/DX2 ! ! R9 R(4,10) 1.085 estimate D2E/DX2 ! ! R10 R(5,6) 1.3639 estimate D2E/DX2 ! ! R11 R(5,11) 1.0849 estimate D2E/DX2 ! ! R12 R(6,12) 2.245 estimate D2E/DX2 ! ! R13 R(12,13) 2.7648 estimate D2E/DX2 ! ! R14 R(12,14) 2.8446 estimate D2E/DX2 ! ! R15 R(13,14) 2.7805 estimate D2E/DX2 ! ! R16 R(13,15) 2.8737 estimate D2E/DX2 ! ! R17 R(14,15) 2.86 estimate D2E/DX2 ! ! R18 R(14,16) 2.8338 estimate D2E/DX2 ! ! R19 R(14,17) 2.7972 estimate D2E/DX2 ! ! R20 R(15,16) 2.859 estimate D2E/DX2 ! ! R21 R(16,17) 2.7435 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.0911 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.013 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.8958 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9789 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.711 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.31 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9387 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.526 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5353 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.9874 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3038 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7087 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0814 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.0141 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.9044 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.9225 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4909 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.5794 estimate D2E/DX2 ! ! A19 A(6,12,13) 153.7228 estimate D2E/DX2 ! ! A20 A(6,12,14) 146.8455 estimate D2E/DX2 ! ! A21 A(12,13,15) 122.3688 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0123 estimate D2E/DX2 ! ! A23 A(12,14,17) 121.3458 estimate D2E/DX2 ! ! A24 A(13,14,16) 121.4934 estimate D2E/DX2 ! ! A25 A(15,14,17) 118.5784 estimate D2E/DX2 ! ! A26 A(13,15,16) 117.4018 estimate D2E/DX2 ! ! A27 A(15,16,17) 120.481 estimate D2E/DX2 ! ! A28 L(13,14,17,-3,-1) 180.5375 estimate D2E/DX2 ! ! A29 L(13,14,17,-1,-2) 179.8159 estimate D2E/DX2 ! ! A30 L(12,14,16,6,-1) 179.5191 estimate D2E/DX2 ! ! A31 L(12,14,16,6,-2) 185.638 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0162 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9296 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8694 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.044 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0072 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.0188 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.8972 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.8713 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0238 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9279 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9358 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0159 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0091 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9384 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.9427 estimate D2E/DX2 ! ! D16 D(7,3,4,10) -0.0133 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0148 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.9245 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9158 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.006 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0229 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.0022 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9362 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.9111 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 93.9292 estimate D2E/DX2 ! ! D26 D(1,6,12,14) -89.0407 estimate D2E/DX2 ! ! D27 D(5,6,12,13) -85.0805 estimate D2E/DX2 ! ! D28 D(5,6,12,14) 91.9496 estimate D2E/DX2 ! ! D29 D(6,12,13,15) 174.4795 estimate D2E/DX2 ! ! D30 D(6,12,14,15) -174.9114 estimate D2E/DX2 ! ! D31 D(6,12,14,17) 2.1499 estimate D2E/DX2 ! ! D32 D(12,13,15,16) 5.374 estimate D2E/DX2 ! ! D33 D(13,15,16,17) -2.8642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 18:39:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572478 -0.669396 -0.826268 2 6 0 0.712858 -0.921646 0.546578 3 6 0 1.717796 -0.246350 1.264871 4 6 0 2.550494 0.660522 0.582305 5 6 0 2.352892 0.863119 -0.791806 6 7 0 1.379054 0.209342 -1.487736 7 1 0 1.847971 -0.421680 2.328663 8 1 0 -0.192047 -1.169782 -1.411255 9 1 0 0.049015 -1.627855 1.034207 10 1 0 3.336297 1.202354 1.098187 11 1 0 2.974713 1.555155 -1.349939 12 47 0 1.085688 0.596842 -3.679544 13 47 0 0.053008 1.986904 -5.834907 14 47 0 1.738919 -0.165496 -6.341085 15 47 0 0.780825 1.380789 -8.548047 16 47 0 2.457394 -0.893655 -8.983852 17 47 0 3.413347 -2.345046 -6.861044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402869 0.000000 3 C 2.421484 1.407789 0.000000 4 C 2.768629 2.425168 1.407728 0.000000 5 C 2.349396 2.768821 2.421609 1.402952 0.000000 6 N 1.363923 2.421030 2.810560 2.420931 1.363856 7 H 3.412013 2.171238 1.085974 2.171282 3.412181 8 H 1.084940 2.171068 3.414949 3.853028 3.315587 9 H 2.157319 1.084989 2.178667 3.420275 3.853197 10 H 3.853008 3.420246 2.178548 1.084990 2.157369 11 H 3.315659 3.853220 3.415039 2.171151 1.084937 12 Ag 3.163531 4.506098 5.055470 4.507002 3.164765 13 Ag 5.693175 7.044034 7.626650 7.012655 5.655548 14 Ag 5.659303 7.004603 7.606415 7.019565 5.677104 15 Ag 7.992030 9.381792 9.990939 9.328121 7.930867 16 Ag 8.375522 9.688823 10.295743 9.692032 8.378949 17 Ag 6.877271 8.011964 8.562121 8.073500 6.946405 6 7 8 9 10 6 N 0.000000 7 H 3.896533 0.000000 8 H 2.091935 4.325311 0.000000 9 H 3.391827 2.523235 2.499645 0.000000 10 H 3.391736 2.523226 4.936957 4.338248 0.000000 11 H 2.091968 4.325452 4.178207 4.937146 2.499706 12 Ag 2.245048 6.141418 3.146220 5.314454 5.315882 13 Ag 4.880166 8.698681 5.439983 7.762166 7.711245 14 Ag 4.881086 8.674218 5.388919 7.706439 7.730808 15 Ag 7.181793 11.076575 7.641053 10.070108 9.980586 16 Ag 7.653181 11.338746 8.027453 10.329610 10.335049 17 Ag 6.287741 9.518427 6.639301 8.612089 8.714318 11 12 13 14 15 11 H 0.000000 12 Ag 3.148625 0.000000 13 Ag 5.370075 2.764831 0.000000 14 Ag 5.422118 2.844586 2.780528 0.000000 15 Ag 7.527038 4.940631 2.873712 2.860004 0.000000 16 Ag 8.033736 5.677926 4.898423 2.833838 2.859004 17 Ag 6.765815 4.918805 5.577690 2.797232 4.863949 16 17 16 Ag 0.000000 17 Ag 2.743482 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2362937 0.0954974 0.0696646 Leave Link 202 at Fri May 23 18:39:51 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1448.2801237293 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 18:39:52 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= 3916 NPrTT= 24150 LenC2= 3653 LenP2D= 15509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 18:40:09 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 18:40:10 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= 8810.76183682904 Leave Link 401 at Fri May 23 18:40:45 2008, MaxMem= 62914560 cpu: 33.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1121.55917203255 DIIS: error= 1.21D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1121.55917203255 IErMin= 1 ErrMin= 1.21D-01 ErrMax= 1.21D-01 EMaxC= 1.00D-01 BMatC= 1.64D+00 BMatP= 1.64D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.044 Goal= None Shift= 0.000 GapD= 0.044 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.87D-02 MaxDP=6.67D-01 OVMax= 6.81D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-03 CP: 9.76D-01 E= -1121.72357573094 Delta-E= -0.164403698392 Rises=F Damp=T DIIS: error= 1.04D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1121.72357573094 IErMin= 2 ErrMin= 1.04D-01 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.64D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.382D+01 0.482D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.006 Goal= None Shift= 0.000 RMSDP=1.55D-02 MaxDP=6.17D-01 DE=-1.64D-01 OVMax= 7.59D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.98D-03 CP: 8.16D-01 3.00D+00 E= -1122.10902070272 Delta-E= -0.385444971782 Rises=F Damp=F DIIS: error= 3.68D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.10902070272 IErMin= 3 ErrMin= 3.68D-02 ErrMax= 3.68D-02 EMaxC= 1.00D-01 BMatC= 4.21D-01 BMatP= 1.11D+00 IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.284D+01-0.293D+01 0.109D+01 Coeff-En: 0.210D+00 0.399D-02 0.786D+00 Coeff: 0.187D+01-0.185D+01 0.980D+00 Gap= -0.030 Goal= None Shift= 0.000 RMSDP=7.41D-03 MaxDP=2.23D-01 DE=-3.85D-01 OVMax= 9.12D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.22D-03 CP: 8.36D-01 3.00D+00 8.58D-01 E= -1121.52918218647 Delta-E= 0.579838516248 Rises=F Damp=F DIIS: error= 3.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1122.10902070272 IErMin= 4 ErrMin= 3.24D-02 ErrMax= 3.24D-02 EMaxC= 1.00D-01 BMatC= 2.96D-01 BMatP= 4.21D-01 IDIUse=3 WtCom= 6.76D-01 WtEn= 3.24D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.352D+01-0.392D+01 0.996D+00 0.407D+00 Coeff-En: 0.966D-01 0.574D-02 0.696D+00 0.201D+00 Coeff: 0.241D+01-0.265D+01 0.899D+00 0.340D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.25D-03 MaxDP=2.54D-01 DE= 5.80D-01 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.61D-03 CP: 8.41D-01 3.00D+00 9.06D-01 2.97D-01 E= -1122.43693883334 Delta-E= -0.907756646866 Rises=F Damp=F DIIS: error= 1.84D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.43693883334 IErMin= 5 ErrMin= 1.84D-02 ErrMax= 1.84D-02 EMaxC= 1.00D-01 BMatC= 5.16D-02 BMatP= 2.96D-01 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.189D+01-0.214D+01 0.560D+00 0.252D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.331D-01 0.967D+00 Coeff: 0.154D+01-0.174D+01 0.457D+00 0.212D+00 0.535D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=5.03D-02 DE=-9.08D-01 OVMax= 6.76D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 8.33D-01 3.00D+00 9.33D-01 2.51D-01 6.47D-01 E= -1122.49638413997 Delta-E= -0.059445306636 Rises=F Damp=F DIIS: error= 5.22D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.49638413997 IErMin= 6 ErrMin= 5.22D-03 ErrMax= 5.22D-03 EMaxC= 1.00D-01 BMatC= 5.30D-03 BMatP= 5.16D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.22D-02 Coeff-Com: 0.391D+00-0.444D+00 0.957D-01 0.919D-01 0.201D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.371D+00-0.421D+00 0.907D-01 0.871D-01 0.190D+00 0.682D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.34D-04 MaxDP=1.89D-02 DE=-5.94D-02 OVMax= 4.24D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-04 CP: 8.34D-01 3.00D+00 9.31D-01 2.73D-01 7.22D-01 CP: 7.17D-01 E= -1122.49806158379 Delta-E= -0.001677443813 Rises=F Damp=F DIIS: error= 5.76D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.49806158379 IErMin= 6 ErrMin= 5.22D-03 ErrMax= 5.76D-03 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 5.30D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.22D-02 Coeff-Com: -0.162D+00 0.184D+00-0.609D-01 0.259D-01 0.274D-01 0.523D+00 Coeff-Com: 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.414D+00 Coeff-En: 0.586D+00 Coeff: -0.154D+00 0.174D+00-0.577D-01 0.245D-01 0.260D-01 0.518D+00 Coeff: 0.469D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.90D-04 MaxDP=1.05D-02 DE=-1.68D-03 OVMax= 2.98D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 8.35D-01 3.00D+00 9.30D-01 2.81D-01 7.03D-01 CP: 9.45D-01 6.56D-01 E= -1122.50212633402 Delta-E= -0.004064750231 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.50212633402 IErMin= 8 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.80D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.183D+00 0.208D+00-0.511D-01 0.131D-01-0.595D-02 0.279D+00 Coeff-Com: 0.303D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.179D+00 0.204D+00-0.502D-01 0.129D-01-0.584D-02 0.274D+00 Coeff: 0.297D+00 0.448D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=3.78D-03 DE=-4.06D-03 OVMax= 5.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.48D-05 CP: 8.35D-01 3.00D+00 9.30D-01 2.81D-01 6.98D-01 CP: 9.50D-01 6.83D-01 9.26D-01 E= -1122.50239189479 Delta-E= -0.000265560770 Rises=F Damp=F DIIS: error= 6.78D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.50239189479 IErMin= 9 ErrMin= 6.78D-04 ErrMax= 6.78D-04 EMaxC= 1.00D-01 BMatC= 8.54D-05 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.78D-03 Coeff-Com: -0.108D+00 0.123D+00-0.122D-01 0.436D-02-0.174D-01-0.393D-01 Coeff-Com: -0.604D-02 0.172D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.107D+00 0.122D+00-0.121D-01 0.433D-02-0.173D-01-0.390D-01 Coeff: -0.600D-02 0.171D+00 0.884D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=2.81D-03 DE=-2.66D-04 OVMax= 6.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.42D-05 CP: 8.34D-01 3.00D+00 9.31D-01 2.82D-01 6.89D-01 CP: 9.62D-01 7.41D-01 1.11D+00 1.19D+00 E= -1122.50253073960 Delta-E= -0.000138844811 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.50253073960 IErMin=10 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 8.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.574D-01 0.651D-01-0.146D-02 0.117D-02-0.102D-01-0.718D-01 Coeff-Com: -0.603D-01-0.219D-01 0.448D+00 0.709D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.649D-01-0.145D-02 0.117D-02-0.101D-01-0.716D-01 Coeff: -0.601D-01-0.219D-01 0.446D+00 0.710D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=1.04D-03 DE=-1.39D-04 OVMax= 3.22D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 8.34D-01 3.00D+00 9.31D-01 2.82D-01 6.84D-01 CP: 9.72D-01 7.50D-01 1.22D+00 1.42D+00 1.12D+00 E= -1122.50257326596 Delta-E= -0.000042526356 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.50257326596 IErMin=11 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.128D-01 0.145D-01 0.161D-02 0.649D-04 0.266D-03-0.272D-01 Coeff-Com: -0.341D-01-0.920D-01-0.663D-01 0.453D+00 0.763D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-01 0.144D-01 0.161D-02 0.648D-04 0.265D-03-0.272D-01 Coeff: -0.341D-01-0.919D-01-0.661D-01 0.452D+00 0.764D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=8.41D-04 DE=-4.25D-05 OVMax= 2.25D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.66D-01 1.27D+00 1.56D+00 1.38D+00 CP: 9.66D-01 E= -1122.50258411664 Delta-E= -0.000010850681 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1122.50258411664 IErMin=12 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.406D-02 0.369D-03-0.241D-04 0.122D-02-0.453D-02 Coeff-Com: -0.838D-02-0.340D-01-0.763D-01 0.102D+00 0.348D+00 0.671D+00 Coeff: -0.358D-02 0.406D-02 0.369D-03-0.241D-04 0.122D-02-0.453D-02 Coeff: -0.838D-02-0.340D-01-0.763D-01 0.102D+00 0.348D+00 0.671D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.53D-04 DE=-1.09D-05 OVMax= 4.48D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.58D+00 1.42D+00 CP: 1.09D+00 8.25D-01 E= -1122.50258471548 Delta-E= -0.000000598847 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1122.50258471548 IErMin=13 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-03 0.462D-03 0.710D-05 0.190D-04 0.882D-03 0.150D-02 Coeff-Com: -0.831D-05-0.633D-02-0.379D-01-0.956D-02 0.901D-01 0.395D+00 Coeff-Com: 0.566D+00 Coeff: -0.407D-03 0.462D-03 0.710D-05 0.190D-04 0.882D-03 0.150D-02 Coeff: -0.831D-05-0.633D-02-0.379D-01-0.956D-02 0.901D-01 0.395D+00 Coeff: 0.566D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=6.83D-05 DE=-5.99D-07 OVMax= 2.84D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.59D+00 1.45D+00 CP: 1.10D+00 8.86D-01 8.52D-01 E= -1122.50258479371 Delta-E= -0.000000078227 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1122.50258479371 IErMin=14 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.311D-03-0.669D-04 0.803D-05 0.209D-03 0.126D-02 Coeff-Com: 0.116D-02 0.228D-02-0.518D-02-0.185D-01-0.168D-01 0.640D-01 Coeff-Com: 0.219D+00 0.753D+00 Coeff: 0.275D-03-0.311D-03-0.669D-04 0.803D-05 0.209D-03 0.126D-02 Coeff: 0.116D-02 0.228D-02-0.518D-02-0.185D-01-0.168D-01 0.640D-01 Coeff: 0.219D+00 0.753D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=1.67D-05 DE=-7.82D-08 OVMax= 5.37D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.59D+00 1.45D+00 CP: 1.12D+00 9.20D-01 9.09D-01 7.73D-01 E= -1122.50258479806 Delta-E= -0.000000004354 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1122.50258479806 IErMin=15 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-04-0.112D-03-0.400D-04 0.222D-05 0.400D-04 0.491D-03 Coeff-Com: 0.538D-03 0.141D-02-0.532D-03-0.788D-02-0.102D-01 0.149D-01 Coeff-Com: 0.761D-01 0.330D+00 0.595D+00 Coeff: 0.990D-04-0.112D-03-0.400D-04 0.222D-05 0.400D-04 0.491D-03 Coeff: 0.538D-03 0.141D-02-0.532D-03-0.788D-02-0.102D-01 0.149D-01 Coeff: 0.761D-01 0.330D+00 0.595D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=8.12D-06 DE=-4.35D-09 OVMax= 2.13D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.59D+00 1.45D+00 CP: 1.11D+00 9.20D-01 9.09D-01 8.61D-01 8.34D-01 E= -1122.50258479898 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1122.50258479898 IErMin=16 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-04-0.401D-04-0.211D-05 0.449D-06-0.252D-04-0.573D-05 Coeff-Com: 0.557D-04 0.278D-03 0.880D-03-0.269D-03-0.209D-02-0.769D-02 Coeff-Com: -0.302D-02 0.313D-01 0.362D+00 0.618D+00 Coeff: 0.354D-04-0.401D-04-0.211D-05 0.449D-06-0.252D-04-0.573D-05 Coeff: 0.557D-04 0.278D-03 0.880D-03-0.269D-03-0.209D-02-0.769D-02 Coeff: -0.302D-02 0.313D-01 0.362D+00 0.618D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=1.84D-06 DE=-9.19D-10 OVMax= 3.51D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.59D+00 1.45D+00 CP: 1.12D+00 9.20D-01 9.16D-01 8.58D-01 9.02D-01 CP: 7.91D-01 E= -1122.50258479858 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1122.50258479898 IErMin=17 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-05-0.107D-04 0.183D-05-0.227D-07-0.963D-05-0.250D-04 Coeff-Com: -0.433D-05-0.163D-04 0.280D-03 0.332D-03 0.936D-04-0.255D-02 Coeff-Com: -0.282D-02-0.146D-01 0.660D-01 0.127D+00 0.826D+00 Coeff: 0.944D-05-0.107D-04 0.183D-05-0.227D-07-0.963D-05-0.250D-04 Coeff: -0.433D-05-0.163D-04 0.280D-03 0.332D-03 0.936D-04-0.255D-02 Coeff: -0.282D-02-0.146D-01 0.660D-01 0.127D+00 0.826D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=5.95D-07 DE= 4.00D-10 OVMax= 1.95D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 8.34D-01 3.00D+00 9.32D-01 2.83D-01 6.80D-01 CP: 9.77D-01 7.67D-01 1.29D+00 1.59D+00 1.45D+00 CP: 1.12D+00 9.20D-01 9.19D-01 8.55D-01 9.29D-01 CP: 7.86D-01 1.00D+00 E= -1122.50258479877 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1122.50258479898 IErMin=18 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-05-0.166D-05 0.809D-06-0.320D-07-0.280D-05-0.104D-04 Coeff-Com: -0.430D-05-0.278D-04 0.708D-04 0.173D-03 0.216D-03-0.448D-03 Coeff-Com: -0.999D-03-0.882D-02 0.301D-02 0.105D-01 0.378D+00 0.619D+00 Coeff: 0.146D-05-0.166D-05 0.809D-06-0.320D-07-0.280D-05-0.104D-04 Coeff: -0.430D-05-0.278D-04 0.708D-04 0.173D-03 0.216D-03-0.448D-03 Coeff: -0.999D-03-0.882D-02 0.301D-02 0.105D-01 0.378D+00 0.619D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.59D-07 DE=-1.91D-10 OVMax= 5.43D-07 SCF Done: E(RB+HF-LYP) = -1122.50258480 A.U. after 18 cycles Convg = 0.7120D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.707977031196D+02 PE=-5.311695416770D+03 EE= 2.170115005122D+03 Leave Link 502 at Fri May 23 18:56:02 2008, MaxMem= 62914560 cpu: 913.5 (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 -- -14.59981 -10.45877 -10.45876 -10.42600 -10.41923 Alpha occ. eigenvalues -- -10.41921 -3.90483 -3.89567 -3.88150 -3.87895 Alpha occ. eigenvalues -- -3.87642 -3.86923 -2.54594 -2.54522 -2.54288 Alpha occ. eigenvalues -- -2.53676 -2.53549 -2.52976 -2.52346 -2.52128 Alpha occ. eigenvalues -- -2.51948 -2.51855 -2.51799 -2.51680 -2.51601 Alpha occ. eigenvalues -- -2.51600 -2.51097 -2.50894 -2.50826 -2.50614 Alpha occ. eigenvalues -- -1.18463 -1.02237 -0.98933 -0.85682 -0.84734 Alpha occ. eigenvalues -- -0.75283 -0.70544 -0.68374 -0.66205 -0.66108 Alpha occ. eigenvalues -- -0.65591 -0.65421 -0.64749 -0.64344 -0.64074 Alpha occ. eigenvalues -- -0.63829 -0.63807 -0.63360 -0.63296 -0.63078 Alpha occ. eigenvalues -- -0.61783 -0.61735 -0.61606 -0.61563 -0.61524 Alpha occ. eigenvalues -- -0.60811 -0.60337 -0.60307 -0.60199 -0.59989 Alpha occ. eigenvalues -- -0.59556 -0.59387 -0.59352 -0.59123 -0.59083 Alpha occ. eigenvalues -- -0.58922 -0.58800 -0.58578 -0.58467 -0.58420 Alpha occ. eigenvalues -- -0.58177 -0.57239 -0.53479 -0.51342 -0.50720 Alpha occ. eigenvalues -- -0.48363 -0.46986 Alpha virt. eigenvalues -- -0.41209 -0.33964 -0.33146 -0.29967 -0.29750 Alpha virt. eigenvalues -- -0.26056 -0.25003 -0.24539 -0.24393 -0.23242 Alpha virt. eigenvalues -- -0.23031 -0.22639 -0.19295 -0.17932 -0.16936 Alpha virt. eigenvalues -- -0.16299 -0.15730 -0.14497 -0.14037 -0.13081 Alpha virt. eigenvalues -- -0.13039 -0.12396 -0.11659 -0.10952 -0.10485 Alpha virt. eigenvalues -- -0.10222 -0.09668 -0.09186 -0.08962 -0.08730 Alpha virt. eigenvalues -- -0.07553 -0.07432 -0.06710 -0.06330 -0.06061 Alpha virt. eigenvalues -- -0.05812 -0.05513 -0.05134 -0.03325 -0.02558 Alpha virt. eigenvalues -- -0.02237 -0.01556 -0.00831 -0.00115 0.02429 Alpha virt. eigenvalues -- 0.03119 0.04525 0.05542 0.06553 0.08630 Alpha virt. eigenvalues -- 0.10081 0.10748 0.11619 0.14736 0.15049 Alpha virt. eigenvalues -- 0.16996 0.18249 0.20413 0.20493 0.20793 Alpha virt. eigenvalues -- 0.21461 0.21809 0.21956 0.22332 0.24641 Alpha virt. eigenvalues -- 0.25644 0.26148 0.28729 0.29734 0.30414 Alpha virt. eigenvalues -- 0.32046 0.32392 0.33060 0.34971 0.37202 Alpha virt. eigenvalues -- 0.37658 0.38448 0.39131 0.41755 0.42558 Alpha virt. eigenvalues -- 0.43673 0.45218 0.45945 0.46816 0.48075 Alpha virt. eigenvalues -- 0.48844 0.50000 0.51017 0.52957 0.54055 Alpha virt. eigenvalues -- 0.55462 0.56712 0.58179 0.58804 0.59374 Alpha virt. eigenvalues -- 0.60580 0.62326 0.66943 0.69054 0.73940 Alpha virt. eigenvalues -- 0.75497 0.78454 0.85174 0.86805 0.89026 Alpha virt. eigenvalues -- 0.90004 0.91585 0.95683 1.00065 1.00317 Alpha virt. eigenvalues -- 1.04058 1.18649 1.19824 1.27536 1.42387 Alpha virt. eigenvalues -- 1.48893 1.55158 1.71818 2.73403 Molecular Orbital Coefficients 73 74 75 76 77 O O O O O EIGENVALUES -- -0.53479 -0.51342 -0.50720 -0.48363 -0.46986 1 1 C 1S 0.00080 -0.01458 -0.00006 0.00011 -0.00258 2 2S -0.00275 0.03744 0.00013 -0.00077 0.00609 3 3S -0.00096 0.01585 -0.00096 0.00043 -0.00441 4 4PX 0.00317 0.00681 0.04261 0.25343 0.01385 5 4PY 0.00383 0.05947 -0.04959 -0.29252 0.01188 6 4PZ 0.00768 -0.19674 -0.01407 -0.08014 -0.02630 7 5PX 0.00259 -0.03001 0.01292 0.09854 -0.00604 8 5PY 0.00493 -0.01469 -0.01383 -0.11278 -0.00171 9 5PZ -0.00304 -0.03905 -0.00592 -0.03465 -0.02082 10 2 C 1S -0.00031 0.01203 0.00000 0.00010 0.00271 11 2S 0.00046 -0.03055 0.00025 -0.00058 -0.00791 12 3S 0.00316 -0.02088 0.00073 -0.00052 0.00470 13 4PX -0.00869 0.02115 -0.18805 0.22125 -0.00187 14 4PY 0.00721 -0.03707 0.21759 -0.25559 -0.00312 15 4PZ -0.00295 0.19766 0.06015 -0.06898 0.03075 16 5PX -0.00511 0.01118 -0.06566 0.07426 0.00072 17 5PY -0.00048 -0.00095 0.07438 -0.08807 0.00151 18 5PZ 0.00029 0.03536 0.01923 -0.02810 0.00674 19 3 C 1S 0.00058 -0.00213 -0.00015 -0.00001 0.00058 20 2S -0.00194 0.00387 0.00062 0.00003 -0.00200 21 3S 0.00264 -0.01850 0.00168 0.00005 -0.00873 22 4PX -0.00769 -0.01217 -0.28169 0.00016 -0.00746 23 4PY 0.00876 0.01659 0.32517 0.00046 0.00870 24 4PZ 0.00881 -0.10955 0.08739 -0.00002 -0.00538 25 5PX -0.00293 -0.00356 -0.08794 -0.00426 -0.00330 26 5PY 0.00293 0.00462 0.10155 -0.00357 0.00375 27 5PZ -0.00034 -0.02985 0.02825 -0.00007 -0.00651 28 4 C 1S -0.00036 0.01203 0.00000 -0.00009 0.00266 29 2S 0.00056 -0.03054 0.00026 0.00052 -0.00779 30 3S 0.00338 -0.02091 0.00076 0.00080 0.00497 31 4PX -0.00591 0.02926 -0.18846 -0.22160 0.00243 32 4PY 0.00964 -0.03034 0.21698 0.25554 0.00104 33 4PZ -0.00321 0.19775 0.06005 0.06914 0.03058 34 5PX 0.00121 -0.00154 -0.06402 -0.07677 -0.00207 35 5PY 0.00488 -0.01203 0.07558 0.08606 -0.00068 36 5PZ 0.00079 0.03529 0.01923 0.02805 0.00677 37 5 C 1S 0.00088 -0.01454 -0.00008 -0.00013 -0.00246 38 2S -0.00302 0.03734 0.00021 0.00077 0.00579 39 3S -0.00159 0.01552 -0.00089 -0.00011 -0.00566 40 4PX -0.00414 -0.05504 0.04313 -0.25336 -0.01327 41 4PY -0.00265 0.00570 -0.04946 0.29263 -0.01122 42 4PZ 0.00802 -0.19794 -0.01415 0.07984 -0.02624 43 5PX -0.00528 0.02008 0.01195 -0.09729 0.00328 44 5PY -0.00212 0.02814 -0.01464 0.11365 0.00613 45 5PZ -0.00257 -0.03775 -0.00595 0.03422 -0.02015 46 6 N 1S 0.00087 0.04690 0.00034 0.00003 0.01420 47 2S -0.00113 -0.09762 -0.00086 -0.00006 -0.02947 48 3S -0.00669 -0.17732 -0.00195 -0.00015 -0.05877 49 4PX 0.00427 0.05067 0.23977 0.00026 0.01851 50 4PY -0.00535 -0.06839 -0.27685 0.00026 -0.02389 51 4PZ -0.00054 0.41961 -0.07381 0.00017 0.09382 52 5PX 0.00210 0.03035 0.11949 0.00168 0.01352 53 5PY -0.00188 -0.04041 -0.13806 0.00153 -0.01658 54 5PZ 0.00019 0.24516 -0.03552 0.00020 0.07118 55 7 H 1S 0.00320 -0.07587 -0.00019 -0.00004 -0.00761 56 2S 0.00406 -0.06005 -0.00069 -0.00005 -0.00261 57 8 H 1S -0.00423 0.07849 0.00043 -0.00037 0.01029 58 2S -0.00111 0.06212 -0.00031 -0.00179 0.00886 59 9 H 1S 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84 8D-1 0.29389 85 8D+2 0.29390 86 8D-2 0.29286 87 13 Ag 1S 1.98758 88 2S 0.71805 89 3S 0.11811 90 4PX 1.99795 91 4PY 1.99791 92 4PZ 1.99760 93 5PX 0.03201 94 5PY 0.03912 95 5PZ 0.03446 96 6PX -0.00310 97 6PY -0.00276 98 6PZ -0.01510 99 7D 0 1.67104 100 7D+1 1.68014 101 7D-1 1.67408 102 7D+2 1.69630 103 7D-2 1.68999 104 8D 0 0.29618 105 8D+1 0.29695 106 8D-1 0.29715 107 8D+2 0.29521 108 8D-2 0.29144 109 14 Ag 1S 1.98592 110 2S 0.64483 111 3S -0.11378 112 4PX 1.99834 113 4PY 1.99844 114 4PZ 1.99827 115 5PX 0.10833 116 5PY 0.15795 117 5PZ 0.13154 118 6PX -0.03627 119 6PY -0.06347 120 6PZ -0.04888 121 7D 0 1.66252 122 7D+1 1.68131 123 7D-1 1.66823 124 7D+2 1.69558 125 7D-2 1.68375 126 8D 0 0.29739 127 8D+1 0.29595 128 8D-1 0.29688 129 8D+2 0.29380 130 8D-2 0.29229 131 15 Ag 1S 1.98968 132 2S 0.41357 133 3S 0.14201 134 4PX 1.99794 135 4PY 1.99794 136 4PZ 1.99799 137 5PX 0.04416 138 5PY 0.06541 139 5PZ 0.08823 140 6PX -0.01043 141 6PY -0.01501 142 6PZ -0.00418 143 7D 0 1.69681 144 7D+1 1.69395 145 7D-1 1.68769 146 7D+2 1.70133 147 7D-2 1.69861 148 8D 0 0.29009 149 8D+1 0.29382 150 8D-1 0.29437 151 8D+2 0.29340 152 8D-2 0.29065 153 16 Ag 1S 1.98833 154 2S 0.66551 155 3S 0.11612 156 4PX 1.99787 157 4PY 1.99777 158 4PZ 1.99790 159 5PX 0.02563 160 5PY 0.03383 161 5PZ 0.05730 162 6PX -0.00326 163 6PY -0.00683 164 6PZ -0.01108 165 7D 0 1.67359 166 7D+1 1.68890 167 7D-1 1.68159 168 7D+2 1.69428 169 7D-2 1.68679 170 8D 0 0.29348 171 8D+1 0.29539 172 8D-1 0.29595 173 8D+2 0.29684 174 8D-2 0.29400 175 17 Ag 1S 1.98887 176 2S 0.53480 177 3S 0.18596 178 4PX 1.99787 179 4PY 1.99785 180 4PZ 1.99766 181 5PX 0.03100 182 5PY 0.04901 183 5PZ 0.02512 184 6PX 0.00202 185 6PY 0.00560 186 6PZ -0.00433 187 7D 0 1.69008 188 7D+1 1.69300 189 7D-1 1.68544 190 7D+2 1.69682 191 7D-2 1.69233 192 8D 0 0.29501 193 8D+1 0.29545 194 8D-1 0.29554 195 8D+2 0.29582 196 8D-2 0.29293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208357 0.483505 -0.069766 -0.025885 -0.159833 0.403364 2 C 0.483505 4.997075 0.514743 -0.047554 -0.025550 -0.044215 3 C -0.069766 0.514743 4.971260 0.514639 -0.069649 -0.031223 4 C -0.025885 -0.047554 0.514639 4.996773 0.483599 -0.044186 5 C -0.159833 -0.025550 -0.069649 0.483599 5.206865 0.404938 6 N 0.403364 -0.044215 -0.031223 -0.044186 0.404938 6.475374 7 H 0.004295 -0.025223 0.333694 -0.025243 0.004282 -0.000133 8 H 0.331107 -0.027037 0.005495 -0.000476 0.002829 -0.028446 9 H -0.022341 0.326338 -0.015925 0.003885 0.000659 0.003134 10 H 0.000662 0.003881 -0.015942 0.326383 -0.022391 0.003132 11 H 0.002923 -0.000485 0.005510 -0.026887 0.330982 -0.028446 12 Ag -0.009267 0.000058 -0.004804 0.000197 -0.008770 0.153073 13 Ag -0.000648 0.000105 0.000057 0.000121 -0.000625 -0.002636 14 Ag 0.001057 0.000137 0.000705 0.000076 0.001108 -0.004717 15 Ag -0.000018 0.000005 0.000005 0.000005 -0.000033 -0.000407 16 Ag 0.000025 0.000001 0.000004 0.000000 0.000024 -0.000191 17 Ag -0.000050 0.000050 -0.000012 0.000036 -0.000085 0.000756 7 8 9 10 11 12 1 C 0.004295 0.331107 -0.022341 0.000662 0.002923 -0.009267 2 C -0.025223 -0.027037 0.326338 0.003881 -0.000485 0.000058 3 C 0.333694 0.005495 -0.015925 -0.015942 0.005510 -0.004804 4 C -0.025243 -0.000476 0.003885 0.326383 -0.026887 0.000197 5 C 0.004282 0.002829 0.000659 -0.022391 0.330982 -0.008770 6 N -0.000133 -0.028446 0.003134 0.003132 -0.028446 0.153073 7 H 0.428996 -0.000055 -0.002036 -0.002035 -0.000055 0.000316 8 H -0.000055 0.464438 0.000095 0.000002 -0.000134 0.000715 9 H -0.002036 0.000095 0.433351 -0.000078 0.000002 0.000684 10 H -0.002035 0.000002 -0.000078 0.433278 0.000092 0.000655 11 H -0.000055 -0.000134 0.000002 0.000092 0.464307 0.000074 12 Ag 0.000316 0.000715 0.000684 0.000655 0.000074 18.406942 13 Ag -0.000009 -0.000399 0.000036 0.000028 -0.000424 0.133845 14 Ag -0.000075 0.001271 0.000046 0.000068 0.001721 0.063516 15 Ag 0.000000 -0.000022 0.000000 0.000000 0.000013 0.022658 16 Ag 0.000000 0.000035 0.000000 0.000000 0.000035 -0.004592 17 Ag 0.000004 -0.000037 -0.000010 -0.000011 -0.000093 -0.002222 13 14 15 16 17 1 C -0.000648 0.001057 -0.000018 0.000025 -0.000050 2 C 0.000105 0.000137 0.000005 0.000001 0.000050 3 C 0.000057 0.000705 0.000005 0.000004 -0.000012 4 C 0.000121 0.000076 0.000005 0.000000 0.000036 5 C -0.000625 0.001108 -0.000033 0.000024 -0.000085 6 N -0.002636 -0.004717 -0.000407 -0.000191 0.000756 7 H -0.000009 -0.000075 0.000000 0.000000 0.000004 8 H -0.000399 0.001271 -0.000022 0.000035 -0.000037 9 H 0.000036 0.000046 0.000000 0.000000 -0.000010 10 H 0.000028 0.000068 0.000000 0.000000 -0.000011 11 H -0.000424 0.001721 0.000013 0.000035 -0.000093 12 Ag 0.133845 0.063516 0.022658 -0.004592 -0.002222 13 Ag 18.479504 0.069820 0.130828 -0.010008 -0.009298 14 Ag 0.069820 18.298880 0.054066 0.054359 0.086875 15 Ag 0.130828 0.054066 18.349582 0.080850 0.010499 16 Ag -0.010008 0.054359 0.080850 18.441816 0.197545 17 Ag -0.009298 0.086875 0.010499 0.197545 18.459915 Mulliken atomic charges: 1 1 C -0.147486 2 C -0.155833 3 C -0.138790 4 C -0.155481 5 C -0.148350 6 N -0.259170 7 H 0.283276 8 H 0.250620 9 H 0.272160 10 H 0.272276 11 H 0.250866 12 Ag 0.246921 13 Ag 0.209703 14 Ag 0.371085 15 Ag 0.351970 16 Ag 0.240097 17 Ag 0.256137 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103134 2 C 0.116327 3 C 0.144485 4 C 0.116795 5 C 0.102516 6 N -0.259170 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246921 13 Ag 0.209703 14 Ag 0.371085 15 Ag 0.351970 16 Ag 0.240097 17 Ag 0.256137 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 22632.3311 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.7847 Y= 0.0903 Z= -52.2689 Tot= 54.6004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.5060 YY= -110.9188 ZZ= 284.1679 XY= -16.5539 XZ= -86.8521 YZ= -4.7117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0871 YY= -136.4998 ZZ= 258.5869 XY= -16.5539 XZ= -86.8521 YZ= -4.7117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -529.1497 YYY= -41.2017 ZZZ= -1285.4728 XYY= -164.1726 XXY= -72.2819 XXZ= 479.2014 XZZ= 495.3096 YZZ= 31.7932 YYZ= 529.7152 XYZ= 148.4168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2707.4937 YYYY= -1392.9362 ZZZZ= -1496.8217 XXXY= 162.8286 XXXZ= 2859.6442 YYYX= 253.7695 YYYZ= 109.3001 ZZZX= -2171.9331 ZZZY= -491.3044 XXYY= -562.7836 XXZZ= -3815.9251 YYZZ= -4075.9246 XXYZ= 565.7072 YYXZ= 819.1727 ZZXY= -894.6875 N-N= 1.448280123729D+03 E-N=-5.311695423652D+03 KE= 5.707977031196D+02 Orbital energies and kinetic energies (alpha): 1 2 73 O -0.53479 0.86013 74 O -0.51342 1.99005 75 O -0.50720 1.32833 76 O -0.48363 1.16645 77 O -0.46986 0.65187 78 V -0.41209 0.71396 79 V -0.33964 0.59507 80 V -0.33146 0.60143 81 V -0.29967 0.54917 82 V -0.29750 0.39960 Total kinetic energy from orbitals= 5.707977031196D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 18:56:04 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3653 LenP2D= 15509. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 18:56:32 2008, MaxMem= 62914560 cpu: 26.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 18:56:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 18:59:06 2008, MaxMem= 62914560 cpu: 152.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.21019647D+00 3.55426047D-02-2.05641682D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003436801 -0.003118427 -0.000329690 2 6 -0.000147247 0.000394126 -0.001248425 3 6 0.000081854 -0.000103030 0.000673350 4 6 -0.000353101 0.000240452 -0.001253114 5 6 0.003610349 0.002976100 -0.000279844 6 7 0.000013219 -0.000090288 -0.006472365 7 1 0.000001473 0.000020390 -0.000135042 8 1 -0.000293907 -0.000343384 0.000983492 9 1 -0.000082875 0.000136482 -0.000290696 10 1 -0.000111148 0.000126963 -0.000305102 11 1 0.000368180 0.000216014 0.000973383 12 47 -0.001215722 0.001810140 0.011633038 13 47 -0.003705927 0.004459476 0.000549725 14 47 -0.001182809 0.001808544 -0.004304742 15 47 -0.001419211 0.001634948 0.005795797 16 47 0.004911900 -0.006576384 -0.002554818 17 47 0.002961773 -0.003592122 -0.003434947 ------------------------------------------------------------------- Cartesian Forces: Max 0.011633038 RMS 0.002920135 Leave Link 716 at Fri May 23 18:59:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007625879 RMS 0.001841624 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00233 0.00249 0.01551 0.01986 Eigenvalues --- 0.02003 0.02016 0.02022 0.02063 0.02101 Eigenvalues --- 0.02111 0.02154 0.06461 0.06573 0.06981 Eigenvalues --- 0.07290 0.08191 0.08785 0.09242 0.10008 Eigenvalues --- 0.10543 0.11002 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16825 0.22000 0.22000 Eigenvalues --- 0.22972 0.23495 0.24931 0.24996 0.35282 Eigenvalues --- 0.35398 0.35398 0.35404 0.35404 0.41151 Eigenvalues --- 0.41899 0.44543 0.45141 0.50243 0.51556 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97869565D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02397764 RMS(Int)= 0.00023789 Iteration 2 RMS(Cart)= 0.00026152 RMS(Int)= 0.00006614 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65104 -0.00139 0.00000 -0.00304 -0.00304 2.64800 R2 2.57744 0.00312 0.00000 0.00626 0.00627 2.58371 R3 2.05024 -0.00016 0.00000 -0.00045 -0.00045 2.04979 R4 2.66034 0.00097 0.00000 0.00180 0.00179 2.66212 R5 2.05033 -0.00016 0.00000 -0.00046 -0.00046 2.04987 R6 2.66022 0.00097 0.00000 0.00180 0.00180 2.66202 R7 2.05219 -0.00014 0.00000 -0.00038 -0.00038 2.05181 R8 2.65119 -0.00138 0.00000 -0.00304 -0.00304 2.64816 R9 2.05033 -0.00017 0.00000 -0.00047 -0.00047 2.04987 R10 2.57731 0.00308 0.00000 0.00618 0.00619 2.58351 R11 2.05023 -0.00016 0.00000 -0.00044 -0.00044 2.04980 R12 4.24253 -0.00763 0.00000 -0.07400 -0.07400 4.16852 R13 5.22477 -0.00029 0.00000 0.00438 0.00438 5.22915 R14 5.37549 0.00479 0.00000 0.06998 0.07000 5.44549 R15 5.25444 0.00570 0.00000 0.05782 0.05778 5.31222 R16 5.43053 -0.00061 0.00000 -0.00539 -0.00534 5.42519 R17 5.40462 -0.00454 0.00000 -0.04975 -0.04987 5.35476 R18 5.35518 0.00325 0.00000 0.03578 0.03584 5.39101 R19 5.28600 0.00646 0.00000 0.08816 0.08815 5.37415 R20 5.40273 0.00541 0.00000 0.07916 0.07921 5.48194 R21 5.18443 -0.00240 0.00000 -0.02573 -0.02574 5.15869 A1 2.13089 -0.00187 0.00000 -0.00741 -0.00740 2.12349 A2 2.11208 -0.00015 0.00000 -0.00295 -0.00297 2.10910 A3 2.04022 0.00202 0.00000 0.01035 0.01033 2.05055 A4 2.07657 0.00053 0.00000 0.00186 0.00187 2.07844 A5 2.08935 -0.00055 0.00000 -0.00268 -0.00268 2.08667 A6 2.11726 0.00002 0.00000 0.00081 0.00081 2.11807 A7 2.07587 0.00080 0.00000 0.00225 0.00225 2.07812 A8 2.10357 -0.00040 0.00000 -0.00112 -0.00112 2.10246 A9 2.10374 -0.00040 0.00000 -0.00114 -0.00114 2.10260 A10 2.07672 0.00055 0.00000 0.00191 0.00191 2.07863 A11 2.11715 0.00002 0.00000 0.00082 0.00081 2.11797 A12 2.08931 -0.00056 0.00000 -0.00273 -0.00273 2.08658 A13 2.13072 -0.00188 0.00000 -0.00744 -0.00743 2.12329 A14 2.11209 -0.00014 0.00000 -0.00288 -0.00290 2.10919 A15 2.04037 0.00201 0.00000 0.01032 0.01030 2.05067 A16 2.07559 0.00187 0.00000 0.00883 0.00881 2.08439 A17 2.10296 -0.00083 0.00000 -0.00412 -0.00418 2.09878 A18 2.10451 -0.00104 0.00000 -0.00497 -0.00503 2.09948 A19 2.68297 0.00115 0.00000 0.00396 0.00400 2.68697 A20 2.56294 -0.00187 0.00000 -0.00797 -0.00796 2.55498 A21 2.13574 -0.00108 0.00000 -0.00875 -0.00891 2.12683 A22 2.09461 -0.00140 0.00000 -0.01515 -0.01523 2.07938 A23 2.11788 0.00161 0.00000 0.01448 0.01437 2.13225 A24 2.12046 0.00110 0.00000 0.01662 0.01635 2.13681 A25 2.06958 -0.00021 0.00000 -0.00004 0.00005 2.06963 A26 2.04905 0.00233 0.00000 0.02193 0.02170 2.07075 A27 2.10279 -0.00062 0.00000 -0.00554 -0.00542 2.09737 A28 3.15097 0.00006 0.00000 0.00031 0.00030 3.15128 A29 3.13838 -0.00052 0.00000 -0.00202 -0.00209 3.13629 A30 3.13320 0.00008 0.00000 -0.00376 -0.00367 3.12953 A31 3.23999 0.00004 0.00000 -0.00012 -0.00004 3.23995 D1 0.00028 -0.00004 0.00000 -0.00074 -0.00074 -0.00045 D2 3.14036 -0.00011 0.00000 -0.00423 -0.00421 3.13615 D3 -3.13931 0.00017 0.00000 0.00744 0.00742 -3.13190 D4 0.00077 0.00009 0.00000 0.00395 0.00394 0.00471 D5 0.00012 0.00003 0.00000 -0.00050 -0.00051 -0.00038 D6 -3.12447 0.00037 0.00000 0.01718 0.01722 -3.10724 D7 3.13980 -0.00016 0.00000 -0.00837 -0.00841 3.13139 D8 0.01521 0.00017 0.00000 0.00931 0.00932 0.02452 D9 -0.00042 0.00004 0.00000 0.00195 0.00194 0.00153 D10 3.14033 -0.00003 0.00000 -0.00146 -0.00146 3.13887 D11 -3.14047 0.00011 0.00000 0.00549 0.00549 -3.13498 D12 0.00028 0.00005 0.00000 0.00208 0.00208 0.00236 D13 0.00016 -0.00004 0.00000 -0.00194 -0.00193 -0.00178 D14 3.14052 -0.00011 0.00000 -0.00527 -0.00526 3.13525 D15 -3.14059 0.00003 0.00000 0.00147 0.00147 -3.13912 D16 -0.00023 -0.00004 0.00000 -0.00186 -0.00186 -0.00209 D17 0.00026 0.00003 0.00000 0.00072 0.00071 0.00097 D18 3.14028 -0.00015 0.00000 -0.00691 -0.00689 3.13338 D19 -3.14012 0.00011 0.00000 0.00399 0.00398 -3.13614 D20 -0.00010 -0.00008 0.00000 -0.00364 -0.00363 -0.00373 D21 -0.00040 -0.00003 0.00000 0.00051 0.00052 0.00012 D22 3.12418 -0.00037 0.00000 -0.01718 -0.01721 3.10697 D23 -3.14048 0.00015 0.00000 0.00785 0.00789 -3.13259 D24 -0.01590 -0.00019 0.00000 -0.00983 -0.00984 -0.02574 D25 1.63937 -0.00023 0.00000 -0.02203 -0.02194 1.61743 D26 -1.55405 -0.00014 0.00000 -0.00594 -0.00594 -1.56000 D27 -1.48494 0.00009 0.00000 -0.00419 -0.00419 -1.48913 D28 1.60482 0.00018 0.00000 0.01190 0.01180 1.61663 D29 3.04524 -0.00010 0.00000 -0.00691 -0.00665 3.03860 D30 -3.05278 0.00000 0.00000 0.00823 0.00825 -3.04453 D31 0.03752 -0.00004 0.00000 -0.00811 -0.00799 0.02954 D32 0.09379 0.00025 0.00000 0.03337 0.03337 0.12716 D33 -0.04999 -0.00011 0.00000 -0.03159 -0.03171 -0.08170 Item Value Threshold Converged? Maximum Force 0.007626 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.098901 0.001800 NO RMS Displacement 0.024090 0.001200 NO Predicted change in Energy=-1.548102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 18:59:11 2008, MaxMem= 62914560 cpu: 3.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570333 -0.675177 -0.834144 2 6 0 0.708923 -0.918408 0.538870 3 6 0 1.713662 -0.240152 1.256508 4 6 0 2.549722 0.665072 0.573904 5 6 0 2.360347 0.864244 -0.800226 6 7 0 1.384707 0.203282 -1.493268 7 1 0 1.839232 -0.409789 2.321570 8 1 0 -0.199259 -1.174934 -1.412545 9 1 0 0.040656 -1.618755 1.028363 10 1 0 3.331204 1.211475 1.091009 11 1 0 2.982817 1.560140 -1.352356 12 47 0 1.083717 0.599513 -3.642303 13 47 0 0.030195 1.990088 -5.790208 14 47 0 1.738901 -0.173343 -6.339934 15 47 0 0.788829 1.401259 -8.495711 16 47 0 2.462447 -0.914325 -8.998110 17 47 0 3.444268 -2.376067 -6.912090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401262 0.000000 3 C 2.422246 1.408736 0.000000 4 C 2.774319 2.428410 1.408679 0.000000 5 C 2.361169 2.774568 2.422406 1.401344 0.000000 6 N 1.367238 2.417531 2.804660 2.417377 1.367133 7 H 3.411608 2.171246 1.085773 2.171281 3.411794 8 H 1.084701 2.167630 3.414224 3.858561 3.329379 9 H 2.154026 1.084744 2.179804 3.423128 3.858755 10 H 3.858507 3.423100 2.179691 1.084744 2.154044 11 H 3.329454 3.858825 3.414378 2.167763 1.084706 12 Ag 3.126364 4.463940 5.010012 4.464288 3.126862 13 Ag 5.653137 6.998374 7.580517 6.971772 5.621125 14 Ag 5.650762 6.995278 7.596778 7.011527 5.670197 15 Ag 7.940965 9.327962 9.932538 9.268259 7.872644 16 Ag 8.383772 9.696848 10.303999 9.701833 8.389221 17 Ag 6.934980 8.069925 8.618766 8.129504 7.002098 6 7 8 9 10 6 N 0.000000 7 H 3.890430 0.000000 8 H 2.101177 4.322558 0.000000 9 H 3.388940 2.523659 2.492502 0.000000 10 H 3.388775 2.523640 4.942358 4.340718 0.000000 11 H 2.101161 4.322748 4.196411 4.942621 2.492584 12 Ag 2.205888 6.095677 3.125142 5.274828 5.275409 13 Ag 4.846759 8.650605 5.406843 7.714711 7.671639 14 Ag 4.874163 8.665312 5.388767 7.698380 7.724769 15 Ag 7.129124 11.018022 7.601600 10.019392 9.919923 16 Ag 7.663760 11.348045 8.043221 10.338833 10.347178 17 Ag 6.344955 9.576162 6.705446 8.672306 8.771136 11 12 13 14 15 11 H 0.000000 12 Ag 3.126219 0.000000 13 Ag 5.347650 2.767147 0.000000 14 Ag 5.424778 2.881629 2.811104 0.000000 15 Ag 7.474379 4.928014 2.870887 2.833616 0.000000 16 Ag 8.053032 5.733871 4.964081 2.852802 2.900919 17 Ag 6.827686 5.011765 5.654894 2.843877 4.881332 16 17 16 Ag 0.000000 17 Ag 2.729862 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2329448 0.0951018 0.0691821 Leave Link 202 at Fri May 23 18:59:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1444.7252149359 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 18:59:19 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= 3916 NPrTT= 24150 LenC2= 3653 LenP2D= 15504. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 18:59:37 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 18:59:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8817.13842736498 Leave Link 401 at Fri May 23 19:00:20 2008, MaxMem= 62914560 cpu: 34.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50458572076 DIIS: error= 6.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50458572076 IErMin= 1 ErrMin= 6.31D-04 ErrMax= 6.31D-04 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=8.68D-03 OVMax= 8.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.20D-04 CP: 1.00D+00 E= -1122.50489508935 Delta-E= -0.000309368585 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.50489508935 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.122D+00 0.878D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.121D+00 0.879D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.19D-05 MaxDP=2.51D-03 DE=-3.09D-04 OVMax= 5.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.17D-05 CP: 1.00D+00 9.81D-01 E= -1122.50488252985 Delta-E= 0.000012559495 Rises=F Damp=F DIIS: error= 5.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.50489508935 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 5.25D-04 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.203D-01 0.574D+00 0.446D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.617D-02 0.579D+00 0.427D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=1.31D-03 DE= 1.26D-05 OVMax= 3.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 1.01D+00 5.69D-01 E= -1122.50492261112 Delta-E= -0.000040081265 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.50492261112 IErMin= 4 ErrMin= 8.47D-05 ErrMax= 8.47D-05 EMaxC= 1.00D-01 BMatC= 7.72D-07 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.275D+00 0.227D+00 0.512D+00 Coeff: -0.148D-01 0.275D+00 0.227D+00 0.512D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=2.35D-04 DE=-4.01D-05 OVMax= 7.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 1.01D+00 5.40D-01 8.86D-01 E= -1122.50492331517 Delta-E= -0.000000704058 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.50492331517 IErMin= 5 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 7.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.919D-01 0.823D-01 0.329D+00 0.503D+00 Coeff: -0.679D-02 0.919D-01 0.823D-01 0.329D+00 0.503D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=1.01D-04 DE=-7.04D-07 OVMax= 1.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 1.02D+00 5.53D-01 8.83D-01 7.47D-01 E= -1122.50492348095 Delta-E= -0.000000165772 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.50492348095 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.155D-02 0.905D-02 0.111D+00 0.305D+00 0.574D+00 Coeff: -0.122D-02 0.155D-02 0.905D-02 0.111D+00 0.305D+00 0.574D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.23D-05 DE=-1.66D-07 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.91D-07 CP: 1.00D+00 1.02D+00 5.53D-01 9.13D-01 7.97D-01 CP: 8.72D-01 E= -1122.50492350200 Delta-E= -0.000000021056 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.50492350200 IErMin= 7 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.111D-01-0.533D-02 0.169D-01 0.103D+00 0.330D+00 Coeff-Com: 0.567D+00 Coeff: 0.214D-03-0.111D-01-0.533D-02 0.169D-01 0.103D+00 0.330D+00 Coeff: 0.567D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=1.78D-05 DE=-2.11D-08 OVMax= 5.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.02D+00 5.58D-01 9.17D-01 8.08D-01 CP: 8.89D-01 6.55D-01 E= -1122.50492350622 Delta-E= -0.000000004213 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.50492350622 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 2.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.610D-02-0.365D-02 0.592D-03 0.300D-01 0.113D+00 Coeff-Com: 0.307D+00 0.559D+00 Coeff: 0.213D-03-0.610D-02-0.365D-02 0.592D-03 0.300D-01 0.113D+00 Coeff: 0.307D+00 0.559D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=5.83D-06 DE=-4.21D-09 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.02D+00 5.57D-01 9.22D-01 8.11D-01 CP: 8.93D-01 7.63D-01 8.00D-01 E= -1122.50492350813 Delta-E= -0.000000001919 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.50492350813 IErMin= 9 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-04-0.146D-02-0.104D-02-0.223D-02-0.246D-03 0.950D-02 Coeff-Com: 0.659D-01 0.280D+00 0.650D+00 Coeff: 0.789D-04-0.146D-02-0.104D-02-0.223D-02-0.246D-03 0.950D-02 Coeff: 0.659D-01 0.280D+00 0.650D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=1.96D-06 DE=-1.92D-09 OVMax= 9.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 1.02D+00 5.57D-01 9.23D-01 8.14D-01 CP: 8.95D-01 7.78D-01 8.72D-01 9.41D-01 E= -1122.50492350780 Delta-E= 0.000000000333 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.50492350813 IErMin=10 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-05 0.122D-03 0.211D-04-0.109D-02-0.476D-02-0.101D-01 Coeff-Com: -0.185D-01 0.702D-01 0.326D+00 0.638D+00 Coeff: 0.802D-05 0.122D-03 0.211D-04-0.109D-02-0.476D-02-0.101D-01 Coeff: -0.185D-01 0.702D-01 0.326D+00 0.638D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=8.73D-07 DE= 3.33D-10 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.02D+00 5.57D-01 9.23D-01 8.14D-01 CP: 9.00D-01 7.79D-01 9.00D-01 1.02D+00 7.82D-01 E= -1122.50492350698 Delta-E= 0.000000000819 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.50492350813 IErMin=11 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 4.60D-13 BMatP= 4.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-05 0.232D-03 0.140D-03-0.137D-03-0.223D-02-0.563D-02 Coeff-Com: -0.182D-01 0.942D-03 0.729D-01 0.318D+00 0.634D+00 Coeff: -0.496D-05 0.232D-03 0.140D-03-0.137D-03-0.223D-02-0.563D-02 Coeff: -0.182D-01 0.942D-03 0.729D-01 0.318D+00 0.634D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=2.35D-07 DE= 8.19D-10 OVMax= 1.14D-06 SCF Done: E(RB+HF-LYP) = -1122.50492351 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.707862253960D+02 PE=-5.304704149682D+03 EE= 2.166687785843D+03 Leave Link 502 at Fri May 23 19:09:21 2008, MaxMem= 62914560 cpu: 539.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3653 LenP2D= 15504. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 19:09:48 2008, MaxMem= 62914560 cpu: 26.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 19:09:50 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 19:12:23 2008, MaxMem= 62914560 cpu: 151.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.21521323D+00 3.02480683D-02-2.04257485D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026330 0.000276699 0.000275586 2 6 0.000283784 0.000306075 0.000138768 3 6 -0.000034393 0.000053030 0.000085457 4 6 -0.000340923 -0.000223054 0.000130773 5 6 -0.000224108 0.000060935 0.000208876 6 7 0.000093199 -0.000266111 -0.003589303 7 1 0.000030641 -0.000017817 0.000013416 8 1 0.000295472 -0.000007395 -0.000143911 9 1 0.000059265 -0.000059750 0.000135867 10 1 0.000046110 -0.000045432 0.000129112 11 1 -0.000037739 -0.000275628 -0.000153544 12 47 -0.001237707 0.001956829 0.005257900 13 47 -0.002513116 0.002900871 -0.000052928 14 47 -0.000543257 0.000872729 -0.003375941 15 47 -0.000824272 0.000963661 0.005108122 16 47 0.003296430 -0.004536145 -0.001972522 17 47 0.001676945 -0.001959497 -0.002195728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257900 RMS 0.001706734 Leave Link 716 at Fri May 23 19:12:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004058716 RMS 0.001067657 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.51D+00 RLast= 1.96D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00233 0.00261 0.01557 0.01986 Eigenvalues --- 0.02002 0.02016 0.02024 0.02063 0.02109 Eigenvalues --- 0.02112 0.02137 0.02961 0.06507 0.06600 Eigenvalues --- 0.07270 0.07947 0.08681 0.09203 0.09959 Eigenvalues --- 0.10470 0.10982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16368 0.16722 0.21999 0.22000 Eigenvalues --- 0.22940 0.24613 0.24984 0.25053 0.35283 Eigenvalues --- 0.35398 0.35403 0.35404 0.35405 0.41177 Eigenvalues --- 0.41906 0.44542 0.45410 0.51542 0.51568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04918537D-03. Quartic linear search produced a step of 1.39947. Iteration 1 RMS(Cart)= 0.04859907 RMS(Int)= 0.00234446 Iteration 2 RMS(Cart)= 0.00203838 RMS(Int)= 0.00096174 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00031 -0.00425 0.00492 0.00067 2.64867 R2 2.58371 -0.00009 0.00877 -0.00714 0.00165 2.58535 R3 2.04979 -0.00013 -0.00063 -0.00036 -0.00099 2.04880 R4 2.66212 -0.00035 0.00250 -0.00382 -0.00134 2.66079 R5 2.04987 0.00007 -0.00065 0.00095 0.00030 2.05017 R6 2.66202 -0.00036 0.00251 -0.00388 -0.00138 2.66064 R7 2.05181 0.00002 -0.00053 0.00054 0.00001 2.05182 R8 2.64816 0.00031 -0.00425 0.00491 0.00066 2.64882 R9 2.04987 0.00007 -0.00065 0.00096 0.00031 2.05018 R10 2.58351 -0.00008 0.00867 -0.00698 0.00170 2.58521 R11 2.04980 -0.00012 -0.00061 -0.00036 -0.00097 2.04883 R12 4.16852 -0.00264 -0.10356 0.01797 -0.08558 4.08294 R13 5.22915 -0.00034 0.00613 0.00043 0.00709 5.23624 R14 5.44549 0.00317 0.09796 0.03827 0.13658 5.58207 R15 5.31222 0.00406 0.08086 0.03114 0.11040 5.42262 R16 5.42519 -0.00102 -0.00747 -0.02169 -0.02788 5.39730 R17 5.35476 -0.00363 -0.06979 -0.04515 -0.11654 5.23822 R18 5.39101 0.00223 0.05015 0.01637 0.06556 5.45658 R19 5.37415 0.00384 0.12336 0.03652 0.15984 5.53399 R20 5.48194 0.00372 0.11085 0.04665 0.15884 5.64078 R21 5.15869 -0.00161 -0.03602 -0.01637 -0.05175 5.10694 A1 2.12349 0.00023 -0.01036 0.01038 0.00005 2.12354 A2 2.10910 0.00010 -0.00416 0.00522 0.00102 2.11012 A3 2.05055 -0.00033 0.01446 -0.01545 -0.00103 2.04952 A4 2.07844 0.00015 0.00261 -0.00060 0.00202 2.08046 A5 2.08667 0.00006 -0.00375 0.00414 0.00037 2.08704 A6 2.11807 -0.00020 0.00113 -0.00350 -0.00238 2.11568 A7 2.07812 -0.00023 0.00315 -0.00514 -0.00201 2.07611 A8 2.10246 0.00012 -0.00157 0.00261 0.00104 2.10350 A9 2.10260 0.00011 -0.00159 0.00257 0.00098 2.10357 A10 2.07863 0.00014 0.00267 -0.00072 0.00196 2.08059 A11 2.11797 -0.00020 0.00114 -0.00346 -0.00233 2.11563 A12 2.08658 0.00006 -0.00383 0.00421 0.00038 2.08696 A13 2.12329 0.00023 -0.01040 0.01048 0.00011 2.12340 A14 2.10919 0.00009 -0.00406 0.00501 0.00092 2.11011 A15 2.05067 -0.00032 0.01441 -0.01537 -0.00100 2.04967 A16 2.08439 -0.00051 0.01232 -0.01439 -0.00213 2.08227 A17 2.09878 0.00033 -0.00585 0.00759 0.00158 2.10036 A18 2.09948 0.00017 -0.00703 0.00693 -0.00026 2.09923 A19 2.68697 0.00109 0.00560 0.00556 0.01124 2.69821 A20 2.55498 -0.00164 -0.01113 -0.00742 -0.01844 2.53654 A21 2.12683 -0.00083 -0.01246 -0.01003 -0.02605 2.10079 A22 2.07938 -0.00109 -0.02131 -0.01423 -0.03783 2.04155 A23 2.13225 0.00109 0.02011 0.00825 0.02885 2.16110 A24 2.13681 0.00069 0.02289 0.00770 0.02778 2.16460 A25 2.06963 0.00000 0.00007 0.00258 0.00159 2.07122 A26 2.07075 0.00178 0.03037 0.01433 0.04071 2.11146 A27 2.09737 -0.00064 -0.00758 -0.01022 -0.01944 2.07793 A28 3.15128 0.00005 0.00042 0.00061 0.00087 3.15214 A29 3.13629 -0.00033 -0.00292 -0.00115 -0.00601 3.13029 A30 3.12953 0.00013 -0.00513 -0.00002 -0.00345 3.12608 A31 3.23995 0.00007 -0.00006 0.00036 0.00118 3.24113 D1 -0.00045 0.00001 -0.00103 0.00240 0.00138 0.00093 D2 3.13615 0.00004 -0.00590 0.01014 0.00426 3.14041 D3 -3.13190 -0.00007 0.01038 -0.01495 -0.00459 -3.13648 D4 0.00471 -0.00003 0.00551 -0.00721 -0.00171 0.00300 D5 -0.00038 0.00002 -0.00071 0.00080 0.00008 -0.00030 D6 -3.10724 0.00013 0.02410 -0.00358 0.02058 -3.08666 D7 3.13139 0.00009 -0.01177 0.01770 0.00587 3.13726 D8 0.02452 0.00020 0.01304 0.01331 0.02637 0.05089 D9 0.00153 -0.00003 0.00272 -0.00519 -0.00248 -0.00095 D10 3.13887 0.00003 -0.00205 0.00497 0.00292 -3.14139 D11 -3.13498 -0.00007 0.00768 -0.01309 -0.00541 -3.14040 D12 0.00236 -0.00001 0.00291 -0.00293 -0.00001 0.00235 D13 -0.00178 0.00003 -0.00271 0.00486 0.00216 0.00038 D14 3.13525 0.00007 -0.00737 0.01250 0.00514 3.14039 D15 -3.13912 -0.00003 0.00206 -0.00531 -0.00324 3.14082 D16 -0.00209 0.00000 -0.00260 0.00234 -0.00026 -0.00235 D17 0.00097 0.00000 0.00100 -0.00170 -0.00071 0.00025 D18 3.13338 0.00007 -0.00965 0.01440 0.00478 3.13816 D19 -3.13614 -0.00004 0.00557 -0.00919 -0.00364 -3.13978 D20 -0.00373 0.00003 -0.00508 0.00691 0.00186 -0.00188 D21 0.00012 -0.00003 0.00073 -0.00116 -0.00042 -0.00030 D22 3.10697 -0.00013 -0.02408 0.00324 -0.02087 3.08610 D23 -3.13259 -0.00009 0.01104 -0.01683 -0.00574 -3.13833 D24 -0.02574 -0.00020 -0.01377 -0.01244 -0.02619 -0.05193 D25 1.61743 -0.00014 -0.03070 -0.02777 -0.05774 1.55969 D26 -1.56000 -0.00003 -0.00832 0.01736 0.00841 -1.55158 D27 -1.48913 -0.00001 -0.00586 -0.03177 -0.03700 -1.52613 D28 1.61663 0.00010 0.01652 0.01337 0.02915 1.64578 D29 3.03860 -0.00010 -0.00930 -0.03222 -0.03830 3.00029 D30 -3.04453 0.00005 0.01154 0.03706 0.04873 -2.99580 D31 0.02954 -0.00003 -0.01118 -0.02249 -0.03220 -0.00266 D32 0.12716 0.00033 0.04669 0.12022 0.16651 0.29367 D33 -0.08170 -0.00019 -0.04437 -0.11707 -0.16221 -0.24390 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.201966 0.001800 NO RMS Displacement 0.049301 0.001200 NO Predicted change in Energy=-1.633407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 19:12:28 2008, MaxMem= 62914560 cpu: 3.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570735 -0.673060 -0.837062 2 6 0 0.708864 -0.912105 0.537093 3 6 0 1.708327 -0.229026 1.256133 4 6 0 2.542564 0.675508 0.571893 5 6 0 2.356116 0.871834 -0.803404 6 7 0 1.383362 0.206755 -1.498339 7 1 0 1.834385 -0.398007 2.321246 8 1 0 -0.192437 -1.180272 -1.416496 9 1 0 0.045078 -1.616275 1.027551 10 1 0 3.323540 1.222211 1.089787 11 1 0 2.980703 1.564069 -1.356734 12 47 0 1.067931 0.618911 -3.595675 13 47 0 -0.040479 1.979323 -5.740105 14 47 0 1.723921 -0.197775 -6.357604 15 47 0 0.872786 1.473609 -8.398616 16 47 0 2.448664 -0.978641 -9.041376 17 47 0 3.496641 -2.432936 -7.018966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401614 0.000000 3 C 2.423374 1.408027 0.000000 4 C 2.773427 2.425734 1.407948 0.000000 5 C 2.361232 2.773592 2.423472 1.401695 0.000000 6 N 1.368110 2.418632 2.807601 2.418541 1.368033 7 H 3.412825 2.171243 1.085777 2.171218 3.412937 8 H 1.084177 2.168125 3.414778 3.857180 3.328985 9 H 2.154704 1.084903 2.177867 3.420136 3.857976 10 H 3.857815 3.420133 2.177768 1.084906 2.154727 11 H 3.329077 3.857366 3.414850 2.168204 1.084192 12 Ag 3.086477 4.421845 4.966804 4.421128 3.085477 13 Ag 5.607901 6.951624 7.542046 6.943584 5.598322 14 Ag 5.659693 7.005530 7.613816 7.032121 5.691473 15 Ag 7.866164 9.250157 9.839272 9.159430 7.762065 16 Ag 8.422041 9.735420 10.351266 9.754997 8.443755 17 Ag 7.062155 8.196259 8.748288 8.257956 7.131305 6 7 8 9 10 6 N 0.000000 7 H 3.893377 0.000000 8 H 2.100877 4.323269 0.000000 9 H 3.390363 2.521793 2.493968 0.000000 10 H 3.390256 2.521741 4.941201 4.336956 0.000000 11 H 2.100916 4.323346 4.195687 4.941386 2.493966 12 Ag 2.160599 6.052399 3.094254 5.236077 5.235007 13 Ag 4.812681 8.611166 5.357212 7.663994 7.650965 14 Ag 4.887952 8.681862 5.390016 7.705269 7.748469 15 Ag 7.034162 10.924425 7.545051 9.954151 9.803020 16 Ag 7.709568 11.394018 8.071856 10.371456 10.404308 17 Ag 6.473889 9.702762 6.823938 8.793558 8.896176 11 12 13 14 15 11 H 0.000000 12 Ag 3.092714 0.000000 13 Ag 5.339843 2.770897 0.000000 14 Ag 5.449064 2.953904 2.869524 0.000000 15 Ag 7.351164 4.882298 2.856131 2.771947 0.000000 16 Ag 8.111853 5.840741 5.083678 2.887497 2.984974 17 Ag 6.950044 5.189540 5.797822 2.928461 4.903994 16 17 16 Ag 0.000000 17 Ag 2.702475 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2273998 0.0938437 0.0681225 Leave Link 202 at Fri May 23 19:12:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.3247119325 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 19:12:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3652 LenP2D= 15501. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 19:12:49 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 19:12:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8828.90504255128 Leave Link 401 at Fri May 23 19:13:25 2008, MaxMem= 62914560 cpu: 34.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50578500279 DIIS: error= 9.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50578500279 IErMin= 1 ErrMin= 9.70D-04 ErrMax= 9.70D-04 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.34D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.77D-04 MaxDP=1.19D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.77D-04 CP: 1.00D+00 E= -1122.50682527233 Delta-E= -0.001040269539 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.50682527233 IErMin= 2 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 4.34D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.111D+00 0.889D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D+00 0.889D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=4.14D-03 DE=-1.04D-03 OVMax= 9.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 9.97D-01 E= -1122.50678217643 Delta-E= 0.000043095901 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.50682527233 IErMin= 2 ErrMin= 5.68D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.07D-05 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.211D-01 0.600D+00 0.421D+00 Coeff-En: 0.000D+00 0.596D+00 0.404D+00 Coeff: -0.493D-02 0.597D+00 0.408D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=2.74D-03 DE= 4.31D-05 OVMax= 4.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-05 CP: 1.00D+00 1.02D+00 6.14D-01 E= -1122.50690122170 Delta-E= -0.000119045272 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.50690122170 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 5.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.155D-01 0.293D+00 0.231D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.155D-01 0.293D+00 0.230D+00 0.493D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=4.30D-04 DE=-1.19D-04 OVMax= 1.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.03D+00 5.64D-01 8.45D-01 E= -1122.50690452984 Delta-E= -0.000003308136 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.50690452984 IErMin= 5 ErrMin= 7.74D-05 ErrMax= 7.74D-05 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02 0.114D+00 0.944D-01 0.323D+00 0.477D+00 Coeff: -0.774D-02 0.114D+00 0.944D-01 0.323D+00 0.477D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=1.38D-04 DE=-3.31D-06 OVMax= 3.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 1.00D+00 1.03D+00 5.78D-01 8.64D-01 7.40D-01 E= -1122.50690522539 Delta-E= -0.000000695549 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.50690522539 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-03-0.441D-02 0.405D-02 0.920D-01 0.247D+00 0.662D+00 Coeff: -0.853D-03-0.441D-02 0.405D-02 0.920D-01 0.247D+00 0.662D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=4.96D-05 DE=-6.96D-07 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.03D+00 5.80D-01 8.86D-01 7.85D-01 CP: 8.96D-01 E= -1122.50690527271 Delta-E= -0.000000047326 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.50690527271 IErMin= 7 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.119D-01-0.568D-02 0.187D-01 0.830D-01 0.353D+00 Coeff-Com: 0.563D+00 Coeff: 0.246D-03-0.119D-01-0.568D-02 0.187D-01 0.830D-01 0.353D+00 Coeff: 0.563D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=2.67D-05 DE=-4.73D-08 OVMax= 8.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.03D+00 5.84D-01 8.90D-01 7.79D-01 CP: 9.30D-01 7.42D-01 E= -1122.50690528160 Delta-E= -0.000000008891 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.50690528160 IErMin= 8 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 5.66D-10 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.548D-02-0.313D-02 0.853D-03 0.190D-01 0.923D-01 Coeff-Com: 0.285D+00 0.611D+00 Coeff: 0.199D-03-0.548D-02-0.313D-02 0.853D-03 0.190D-01 0.923D-01 Coeff: 0.285D+00 0.611D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=1.03D-05 DE=-8.89D-09 OVMax= 2.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.03D+00 5.83D-01 8.94D-01 7.87D-01 CP: 9.22D-01 8.38D-01 8.08D-01 E= -1122.50690528357 Delta-E= -0.000000001965 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.50690528357 IErMin= 9 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 5.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-04-0.129D-02-0.853D-03-0.168D-02-0.741D-03 0.510D-02 Coeff-Com: 0.636D-01 0.301D+00 0.634D+00 Coeff: 0.699D-04-0.129D-02-0.853D-03-0.168D-02-0.741D-03 0.510D-02 Coeff: 0.636D-01 0.301D+00 0.634D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=2.82D-06 DE=-1.97D-09 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.03D+00 5.84D-01 8.94D-01 7.89D-01 CP: 9.25D-01 8.45D-01 8.75D-01 9.46D-01 E= -1122.50690528333 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.50690528357 IErMin=10 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-05 0.146D-03 0.370D-04-0.765D-03-0.351D-02-0.100D-01 Coeff-Com: -0.174D-01 0.697D-01 0.329D+00 0.633D+00 Coeff: 0.538D-05 0.146D-03 0.370D-04-0.765D-03-0.351D-02-0.100D-01 Coeff: -0.174D-01 0.697D-01 0.329D+00 0.633D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.40D-06 DE= 2.38D-10 OVMax= 3.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.03D+00 5.84D-01 8.94D-01 7.88D-01 CP: 9.29D-01 8.49D-01 8.97D-01 9.89D-01 7.40D-01 E= -1122.50690528314 Delta-E= 0.000000000188 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.50690528357 IErMin=11 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 9.71D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-05 0.185D-03 0.973D-04-0.137D-03-0.167D-02-0.519D-02 Coeff-Com: -0.154D-01 0.725D-02 0.100D+00 0.323D+00 0.592D+00 Coeff: -0.304D-05 0.185D-03 0.973D-04-0.137D-03-0.167D-02-0.519D-02 Coeff: -0.154D-01 0.725D-02 0.100D+00 0.323D+00 0.592D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.34D-07 DE= 1.88D-10 OVMax= 1.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.00D+00 1.03D+00 5.84D-01 8.94D-01 7.88D-01 CP: 9.29D-01 8.50D-01 9.04D-01 1.00D+00 7.91D-01 CP: 8.31D-01 E= -1122.50690528325 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1122.50690528357 IErMin=12 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 9.00D-14 BMatP= 9.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.774D-04 0.493D-04 0.673D-04-0.360D-03-0.137D-02 Coeff-Com: -0.576D-02-0.645D-02 0.499D-02 0.752D-01 0.273D+00 0.661D+00 Coeff: -0.276D-05 0.774D-04 0.493D-04 0.673D-04-0.360D-03-0.137D-02 Coeff: -0.576D-02-0.645D-02 0.499D-02 0.752D-01 0.273D+00 0.661D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=9.79D-08 DE=-1.10D-10 OVMax= 3.29D-07 SCF Done: E(RB+HF-LYP) = -1122.50690528 A.U. after 12 cycles Convg = 0.3946D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.707994767920D+02 PE=-5.290106360634D+03 EE= 2.159475266627D+03 Leave Link 502 at Fri May 23 19:23:11 2008, MaxMem= 62914560 cpu: 583.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3652 LenP2D= 15501. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 19:23:38 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 19:23:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 19:26:10 2008, MaxMem= 62914560 cpu: 151.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.24806889D+00 1.33290244D-02-2.02748831D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745725 0.000278790 0.001034757 2 6 -0.000510150 -0.000385185 -0.000269532 3 6 0.000142818 -0.000156788 -0.000186257 4 6 0.000480619 0.000463067 -0.000258473 5 6 -0.000379390 -0.000678523 0.000998668 6 7 0.000614246 -0.000997746 0.003126709 7 1 -0.000081960 0.000104065 -0.000000402 8 1 -0.000144824 -0.000081861 -0.000159515 9 1 -0.000072405 0.000037598 -0.000089781 10 1 -0.000019440 0.000090995 -0.000097549 11 1 0.000111358 0.000150548 -0.000165608 12 47 -0.001145990 0.002215850 -0.003574419 13 47 -0.000877492 0.000607961 -0.000799984 14 47 0.000570482 -0.001301002 -0.001098316 15 47 -0.000307737 0.001007359 0.002617937 16 47 0.000511158 -0.001199253 -0.001264542 17 47 0.000362982 -0.000155877 0.000186309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574419 RMS 0.001001476 Leave Link 716 at Fri May 23 19:26:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004176921 RMS 0.000611785 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.21D+00 RLast= 4.29D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00232 0.00351 0.01555 0.01986 Eigenvalues --- 0.02003 0.02016 0.02026 0.02063 0.02111 Eigenvalues --- 0.02114 0.02123 0.02552 0.06520 0.06616 Eigenvalues --- 0.07286 0.07958 0.08302 0.09419 0.10252 Eigenvalues --- 0.10404 0.11770 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16366 0.16626 0.22000 0.22025 Eigenvalues --- 0.22936 0.24603 0.24960 0.25007 0.35283 Eigenvalues --- 0.35398 0.35404 0.35405 0.35412 0.41170 Eigenvalues --- 0.41930 0.44543 0.45443 0.51547 0.51567 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.73923580D-04. Quartic linear search produced a step of 0.28350. Iteration 1 RMS(Cart)= 0.04183836 RMS(Int)= 0.00411374 Iteration 2 RMS(Cart)= 0.00445775 RMS(Int)= 0.00169625 Iteration 3 RMS(Cart)= 0.00003196 RMS(Int)= 0.00169600 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00169600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64867 -0.00045 0.00019 -0.00179 -0.00160 2.64707 R2 2.58535 -0.00002 0.00047 0.00092 0.00139 2.58675 R3 2.04880 0.00023 -0.00028 0.00076 0.00048 2.04928 R4 2.66079 0.00027 -0.00038 0.00118 0.00080 2.66159 R5 2.05017 -0.00002 0.00009 -0.00015 -0.00007 2.05010 R6 2.66064 0.00028 -0.00039 0.00120 0.00080 2.66144 R7 2.05182 -0.00003 0.00000 -0.00016 -0.00016 2.05167 R8 2.64882 -0.00045 0.00019 -0.00180 -0.00161 2.64721 R9 2.05018 -0.00002 0.00009 -0.00015 -0.00007 2.05011 R10 2.58521 0.00002 0.00048 0.00101 0.00150 2.58671 R11 2.04883 0.00024 -0.00028 0.00081 0.00054 2.04936 R12 4.08294 0.00418 -0.02426 0.04169 0.01743 4.10037 R13 5.23624 -0.00029 0.00201 0.00341 0.00656 5.24279 R14 5.58207 0.00069 0.03872 0.02464 0.06395 5.64602 R15 5.42262 0.00160 0.03130 0.01570 0.04403 5.46664 R16 5.39730 -0.00123 -0.00791 -0.01378 -0.01941 5.37789 R17 5.23822 -0.00099 -0.03304 -0.02575 -0.06141 5.17681 R18 5.45658 0.00051 0.01859 0.00313 0.01901 5.47559 R19 5.53399 0.00023 0.04532 0.02107 0.06653 5.60052 R20 5.64078 0.00137 0.04503 0.03827 0.08580 5.72658 R21 5.10694 0.00027 -0.01467 0.00191 -0.01120 5.09573 A1 2.12354 0.00042 0.00001 0.00090 0.00092 2.12446 A2 2.11012 -0.00016 0.00029 -0.00124 -0.00096 2.10916 A3 2.04952 -0.00026 -0.00029 0.00033 0.00003 2.04954 A4 2.08046 -0.00027 0.00057 -0.00120 -0.00063 2.07983 A5 2.08704 0.00002 0.00011 -0.00064 -0.00053 2.08651 A6 2.11568 0.00025 -0.00068 0.00184 0.00116 2.11684 A7 2.07611 0.00011 -0.00057 0.00129 0.00071 2.07682 A8 2.10350 -0.00006 0.00030 -0.00066 -0.00036 2.10313 A9 2.10357 -0.00005 0.00028 -0.00063 -0.00035 2.10322 A10 2.08059 -0.00028 0.00056 -0.00124 -0.00068 2.07991 A11 2.11563 0.00026 -0.00066 0.00187 0.00121 2.11684 A12 2.08696 0.00002 0.00011 -0.00063 -0.00053 2.08643 A13 2.12340 0.00042 0.00003 0.00092 0.00095 2.12435 A14 2.11011 -0.00016 0.00026 -0.00127 -0.00101 2.10910 A15 2.04967 -0.00026 -0.00028 0.00034 0.00005 2.04972 A16 2.08227 -0.00040 -0.00060 -0.00066 -0.00128 2.08099 A17 2.10036 0.00026 0.00045 0.00064 0.00105 2.10141 A18 2.09923 0.00014 -0.00007 -0.00005 -0.00015 2.09908 A19 2.69821 0.00092 0.00319 0.00551 0.00854 2.70675 A20 2.53654 -0.00121 -0.00523 -0.00612 -0.01112 2.52542 A21 2.10079 -0.00031 -0.00738 -0.01497 -0.02868 2.07210 A22 2.04155 -0.00067 -0.01072 -0.01707 -0.03204 2.00952 A23 2.16110 0.00032 0.00818 0.00581 0.01624 2.17734 A24 2.16460 -0.00003 0.00788 -0.00058 0.00352 2.16811 A25 2.07122 0.00030 0.00045 0.00051 -0.00258 2.06864 A26 2.11146 0.00061 0.01154 -0.00239 0.00224 2.11370 A27 2.07793 -0.00046 -0.00551 -0.01376 -0.02434 2.05359 A28 3.15214 -0.00009 0.00025 -0.00102 -0.00089 3.15125 A29 3.13029 -0.00007 -0.00170 -0.00316 -0.00866 3.12163 A30 3.12608 0.00030 -0.00098 0.00458 0.00662 3.13270 A31 3.24113 0.00022 0.00033 0.00104 0.00210 3.24323 D1 0.00093 -0.00003 0.00039 -0.00184 -0.00145 -0.00052 D2 3.14041 -0.00006 0.00121 -0.00467 -0.00346 3.13695 D3 -3.13648 0.00001 -0.00130 0.00193 0.00063 -3.13585 D4 0.00300 -0.00003 -0.00049 -0.00090 -0.00138 0.00161 D5 -0.00030 0.00003 0.00002 0.00161 0.00164 0.00134 D6 -3.08666 0.00001 0.00584 0.00316 0.00900 -3.07766 D7 3.13726 0.00000 0.00166 -0.00204 -0.00038 3.13688 D8 0.05089 -0.00003 0.00748 -0.00049 0.00698 0.05788 D9 -0.00095 0.00002 -0.00070 0.00160 0.00089 -0.00006 D10 -3.14139 -0.00007 0.00083 -0.00470 -0.00387 3.13792 D11 -3.14040 0.00005 -0.00153 0.00448 0.00294 -3.13745 D12 0.00235 -0.00004 0.00000 -0.00182 -0.00182 0.00053 D13 0.00038 -0.00001 0.00061 -0.00118 -0.00057 -0.00018 D14 3.14039 -0.00005 0.00146 -0.00423 -0.00278 3.13762 D15 3.14082 0.00008 -0.00092 0.00512 0.00420 -3.13816 D16 -0.00235 0.00004 -0.00007 0.00206 0.00199 -0.00036 D17 0.00025 0.00001 -0.00020 0.00098 0.00078 0.00103 D18 3.13816 -0.00001 0.00136 -0.00192 -0.00056 3.13760 D19 -3.13978 0.00005 -0.00103 0.00398 0.00294 -3.13684 D20 -0.00188 0.00003 0.00053 0.00108 0.00160 -0.00027 D21 -0.00030 -0.00002 -0.00012 -0.00117 -0.00130 -0.00160 D22 3.08610 0.00000 -0.00592 -0.00270 -0.00861 3.07749 D23 -3.13833 0.00000 -0.00163 0.00163 0.00000 -3.13833 D24 -0.05193 0.00003 -0.00743 0.00011 -0.00731 -0.05924 D25 1.55969 -0.00010 -0.01637 -0.04066 -0.05630 1.50339 D26 -1.55158 0.00006 0.00239 0.01411 0.01577 -1.53581 D27 -1.52613 -0.00011 -0.01049 -0.03908 -0.04883 -1.57496 D28 1.64578 0.00006 0.00826 0.01569 0.02325 1.66902 D29 3.00029 -0.00018 -0.01086 -0.04767 -0.05529 2.94500 D30 -2.99580 0.00023 0.01381 0.05704 0.07101 -2.92479 D31 -0.00266 -0.00016 -0.00913 -0.02828 -0.03604 -0.03870 D32 0.29367 0.00064 0.04721 0.17016 0.21561 0.50928 D33 -0.24390 -0.00061 -0.04599 -0.16942 -0.21446 -0.45836 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.240247 0.001800 NO RMS Displacement 0.045041 0.001200 NO Predicted change in Energy=-3.131921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 19:26:16 2008, MaxMem= 62914560 cpu: 3.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574188 -0.676762 -0.828244 2 6 0 0.713256 -0.913003 0.545438 3 6 0 1.710344 -0.223957 1.262910 4 6 0 2.540302 0.684210 0.577403 5 6 0 2.352258 0.877262 -0.797274 6 7 0 1.381781 0.206988 -1.491963 7 1 0 1.834988 -0.387917 2.328891 8 1 0 -0.187684 -1.188283 -1.406073 9 1 0 0.051015 -1.617936 1.036807 10 1 0 3.317526 1.237473 1.093899 11 1 0 2.973377 1.572611 -1.351159 12 47 0 1.052993 0.628942 -3.594816 13 47 0 -0.107573 1.940672 -5.746460 14 47 0 1.700023 -0.226169 -6.383499 15 47 0 0.999919 1.558887 -8.340031 16 47 0 2.401243 -1.024334 -9.079247 17 47 0 3.522747 -2.454561 -7.087254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400768 0.000000 3 C 2.422562 1.408451 0.000000 4 C 2.773750 2.426975 1.408374 0.000000 5 C 2.361668 2.773851 2.422622 1.400845 0.000000 6 N 1.368847 2.419154 2.807667 2.419129 1.368826 7 H 3.411824 2.171336 1.085695 2.171320 3.411913 8 H 1.084431 2.166995 3.414075 3.857760 3.329926 9 H 2.153586 1.084867 2.178916 3.421619 3.858184 10 H 3.858087 3.421634 2.178848 1.084872 2.153609 11 H 3.330048 3.857914 3.414127 2.167063 1.084476 12 Ag 3.096456 4.431108 4.975646 4.429736 3.094510 13 Ag 5.612896 6.957384 7.557890 6.970020 5.628147 14 Ag 5.686070 7.032468 7.646416 7.070291 5.731393 15 Ag 7.848969 9.227349 9.792840 9.091670 7.693283 16 Ag 8.458013 9.772219 10.396065 9.807617 8.497620 17 Ag 7.143513 8.278141 8.830948 8.340506 7.213524 6 7 8 9 10 6 N 0.000000 7 H 3.893357 0.000000 8 H 2.101756 4.322238 0.000000 9 H 3.390570 2.522893 2.491835 0.000000 10 H 3.390530 2.522899 4.941725 4.338977 0.000000 11 H 2.101887 4.322310 4.197362 4.941879 2.491800 12 Ag 2.169825 6.061008 3.103575 5.244459 5.242373 13 Ag 4.829552 8.625958 5.351236 7.661693 7.682207 14 Ag 4.920978 8.714936 5.409608 7.727689 7.789098 15 Ag 6.990671 10.877190 7.552291 9.945738 9.719755 16 Ag 7.753860 11.439899 8.099816 10.402427 10.461752 17 Ag 6.555521 9.786896 6.902649 8.874302 8.978001 11 12 13 14 15 11 H 0.000000 12 Ag 3.100385 0.000000 13 Ag 5.380185 2.774368 0.000000 14 Ag 5.493768 2.987744 2.892822 0.000000 15 Ag 7.262166 4.835770 2.845858 2.739451 0.000000 16 Ag 8.172809 5.884733 5.117899 2.897557 3.030377 17 Ag 7.030129 5.273025 5.856195 2.963668 4.903252 16 17 16 Ag 0.000000 17 Ag 2.696546 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2251179 0.0928849 0.0676570 Leave Link 202 at Fri May 23 19:26:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1432.6893728762 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 19:26:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3649 LenP2D= 15472. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 19:26:38 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 19:26:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8834.60611317230 Leave Link 401 at Fri May 23 19:27:14 2008, MaxMem= 62914560 cpu: 34.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50668857977 DIIS: error= 7.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50668857977 IErMin= 1 ErrMin= 7.37D-04 ErrMax= 7.37D-04 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.36D-04 MaxDP=6.88D-03 OVMax= 1.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-04 CP: 1.00D+00 E= -1122.50760305690 Delta-E= -0.000914477134 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.50760305690 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.249D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.248D-02 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=2.00D-03 DE=-9.14D-04 OVMax= 4.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.32D-05 CP: 1.00D+00 1.05D+00 E= -1122.50758552274 Delta-E= 0.000017534157 Rises=F Damp=F DIIS: error= 7.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.50760305690 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 7.24D-04 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.343D-01 0.675D+00 0.360D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.929D-02 0.654D+00 0.355D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=1.65D-03 DE= 1.75D-05 OVMax= 2.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 1.06D+00 6.04D-01 E= -1122.50762440901 Delta-E= -0.000038886269 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.50762440901 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.195D-01 0.275D+00 0.221D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.274D+00 0.221D+00 0.524D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=2.94D-04 DE=-3.89D-05 OVMax= 5.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 1.00D+00 1.07D+00 6.02D-01 8.23D-01 E= -1122.50762641634 Delta-E= -0.000002007331 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.50762641634 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.220D-01 0.421D-01 0.177D+00 0.762D+00 Coeff: -0.313D-02 0.220D-01 0.421D-01 0.177D+00 0.762D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=7.59D-05 DE=-2.01D-06 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.07D+00 6.15D-01 8.31D-01 8.61D-01 E= -1122.50762648099 Delta-E= -0.000000064643 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.50762648099 IErMin= 6 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03-0.108D-01 0.836D-02 0.691D-01 0.451D+00 0.483D+00 Coeff: -0.258D-03-0.108D-01 0.836D-02 0.691D-01 0.451D+00 0.483D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=3.53D-05 DE=-6.46D-08 OVMax= 7.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 1.07D+00 6.15D-01 8.37D-01 9.11D-01 CP: 6.93D-01 E= -1122.50762650432 Delta-E= -0.000000023333 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.50762650432 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.811D-02-0.170D-02 0.110D-01 0.124D+00 0.218D+00 Coeff-Com: 0.656D+00 Coeff: 0.291D-03-0.811D-02-0.170D-02 0.110D-01 0.124D+00 0.218D+00 Coeff: 0.656D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=8.81D-06 DE=-2.33D-08 OVMax= 2.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.07D+00 6.18D-01 8.40D-01 9.01D-01 CP: 7.50D-01 8.75D-01 E= -1122.50762650603 Delta-E= -0.000000001709 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.50762650603 IErMin= 8 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 9.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.263D-02-0.149D-02-0.566D-03 0.972D-02 0.488D-01 Coeff-Com: 0.340D+00 0.606D+00 Coeff: 0.144D-03-0.263D-02-0.149D-02-0.566D-03 0.972D-02 0.488D-01 Coeff: 0.340D+00 0.606D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=3.75D-06 DE=-1.71D-09 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.29D-08 CP: 1.00D+00 1.07D+00 6.17D-01 8.42D-01 9.07D-01 CP: 7.37D-01 9.46D-01 8.73D-01 E= -1122.50762650484 Delta-E= 0.000000001190 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.50762650603 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.372D-03-0.457D-03-0.152D-02-0.768D-02-0.484D-04 Coeff-Com: 0.736D-01 0.286D+00 0.651D+00 Coeff: 0.369D-04-0.372D-03-0.457D-03-0.152D-02-0.768D-02-0.484D-04 Coeff: 0.736D-01 0.286D+00 0.651D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=1.49D-06 DE= 1.19D-09 OVMax= 3.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.07D+00 6.18D-01 8.41D-01 9.06D-01 CP: 7.47D-01 9.51D-01 9.04D-01 8.37D-01 E= -1122.50762650427 Delta-E= 0.000000000573 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1122.50762650603 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-05 0.667D-04-0.692D-04-0.667D-03-0.531D-02-0.533D-02 Coeff-Com: 0.521D-02 0.103D+00 0.355D+00 0.548D+00 Coeff: 0.564D-05 0.667D-04-0.692D-04-0.667D-03-0.531D-02-0.533D-02 Coeff: 0.521D-02 0.103D+00 0.355D+00 0.548D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.31D-07 DE= 5.73D-10 OVMax= 1.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.66D-09 CP: 1.00D+00 1.07D+00 6.18D-01 8.42D-01 9.07D-01 CP: 7.48D-01 9.55D-01 9.12D-01 8.63D-01 8.81D-01 E= -1122.50762650524 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1122.50762650603 IErMin=11 ErrMin= 4.93D-08 ErrMax= 4.93D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-05 0.825D-04 0.423D-04-0.892D-04-0.130D-02-0.266D-02 Coeff-Com: -0.937D-02 0.498D-02 0.664D-01 0.224D+00 0.718D+00 Coeff: -0.262D-05 0.825D-04 0.423D-04-0.892D-04-0.130D-02-0.266D-02 Coeff: -0.937D-02 0.498D-02 0.664D-01 0.224D+00 0.718D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.06D-07 DE=-9.76D-10 OVMax= 2.85D-07 SCF Done: E(RB+HF-LYP) = -1122.50762651 A.U. after 11 cycles Convg = 0.5130D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708012370296D+02 PE=-5.280957670770D+03 EE= 2.154959434359D+03 Leave Link 502 at Fri May 23 19:36:07 2008, MaxMem= 62914560 cpu: 530.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3649 LenP2D= 15472. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 19:36:34 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 19:36:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 19:39:06 2008, MaxMem= 62914560 cpu: 150.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.27670132D+00 2.11538325D-02-2.02880593D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666449 0.000761328 -0.000207641 2 6 0.000037143 -0.000150418 0.000344460 3 6 -0.000098202 0.000117474 -0.000100454 4 6 0.000135712 -0.000039448 0.000342853 5 6 -0.000765012 -0.000574198 -0.000262276 6 7 0.000510536 -0.000792755 0.002653831 7 1 0.000033917 -0.000029985 0.000039072 8 1 0.000026519 0.000044309 -0.000181993 9 1 0.000063053 -0.000026632 0.000021424 10 1 0.000016423 -0.000048969 0.000013454 11 1 -0.000056402 0.000011973 -0.000189228 12 47 -0.000458873 0.001678855 -0.002943505 13 47 -0.000490675 -0.000174276 -0.000749426 14 47 0.000915406 -0.002879525 0.000266829 15 47 -0.000067007 0.001775415 0.000954268 16 47 -0.000495897 -0.000271087 -0.000779776 17 47 0.000026910 0.000597939 0.000778108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943505 RMS 0.000863963 Leave Link 716 at Fri May 23 19:39:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631603 RMS 0.000468908 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 2.30D+00 RLast= 3.67D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00090 0.00232 0.00237 0.01571 0.01989 Eigenvalues --- 0.02004 0.02016 0.02030 0.02063 0.02112 Eigenvalues --- 0.02122 0.02161 0.04571 0.06521 0.06842 Eigenvalues --- 0.07424 0.07976 0.08026 0.09666 0.10158 Eigenvalues --- 0.10510 0.12541 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16400 0.16569 0.22000 0.22140 Eigenvalues --- 0.23077 0.24385 0.24813 0.24951 0.35285 Eigenvalues --- 0.35398 0.35404 0.35405 0.35434 0.41173 Eigenvalues --- 0.41934 0.44543 0.45913 0.51563 0.52715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.15737245D-04. Quartic linear search produced a step of 1.91817. Iteration 1 RMS(Cart)= 0.06310893 RMS(Int)= 0.06200484 Iteration 2 RMS(Cart)= 0.05196193 RMS(Int)= 0.02834817 Iteration 3 RMS(Cart)= 0.03594011 RMS(Int)= 0.01624298 Iteration 4 RMS(Cart)= 0.00224942 RMS(Int)= 0.01611257 Iteration 5 RMS(Cart)= 0.00009212 RMS(Int)= 0.01611248 Iteration 6 RMS(Cart)= 0.00000492 RMS(Int)= 0.01611248 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.01611248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64707 0.00035 -0.00307 0.00134 -0.00173 2.64534 R2 2.58675 -0.00078 0.00267 -0.00219 0.00051 2.58726 R3 2.04928 0.00006 0.00092 0.00010 0.00103 2.05031 R4 2.66159 -0.00015 0.00154 -0.00042 0.00111 2.66269 R5 2.05010 -0.00001 -0.00013 -0.00008 -0.00021 2.04989 R6 2.66144 -0.00014 0.00154 -0.00037 0.00118 2.66262 R7 2.05167 0.00005 -0.00030 0.00023 -0.00007 2.05159 R8 2.64721 0.00036 -0.00308 0.00139 -0.00170 2.64552 R9 2.05011 -0.00001 -0.00013 -0.00010 -0.00023 2.04988 R10 2.58671 -0.00075 0.00287 -0.00208 0.00076 2.58746 R11 2.04936 0.00007 0.00103 0.00015 0.00117 2.05053 R12 4.10037 0.00263 0.03344 0.02871 0.06223 4.16260 R13 5.24279 -0.00035 0.01258 0.00384 0.02530 5.26809 R14 5.64602 -0.00019 0.12266 0.01335 0.14351 5.78952 R15 5.46664 0.00081 0.08445 0.00724 0.06695 5.53359 R16 5.37789 -0.00093 -0.03724 -0.00820 -0.02781 5.35008 R17 5.17681 0.00066 -0.11779 -0.00773 -0.15181 5.02500 R18 5.47559 -0.00018 0.03647 -0.01392 -0.00136 5.47423 R19 5.60052 -0.00097 0.12762 0.00121 0.13147 5.73199 R20 5.72658 0.00076 0.16458 0.04536 0.23153 5.95811 R21 5.09573 0.00076 -0.02149 0.01520 0.00771 5.10344 A1 2.12446 0.00030 0.00177 0.00088 0.00266 2.12712 A2 2.10916 0.00004 -0.00184 0.00096 -0.00089 2.10828 A3 2.04954 -0.00034 0.00005 -0.00182 -0.00177 2.04777 A4 2.07983 -0.00012 -0.00121 -0.00022 -0.00145 2.07838 A5 2.08651 0.00010 -0.00102 0.00054 -0.00048 2.08603 A6 2.11684 0.00002 0.00222 -0.00031 0.00192 2.11876 A7 2.07682 -0.00016 0.00137 -0.00066 0.00070 2.07752 A8 2.10313 0.00008 -0.00070 0.00031 -0.00040 2.10273 A9 2.10322 0.00008 -0.00068 0.00038 -0.00030 2.10292 A10 2.07991 -0.00012 -0.00131 -0.00018 -0.00148 2.07843 A11 2.11684 0.00002 0.00231 -0.00035 0.00196 2.11880 A12 2.08643 0.00010 -0.00102 0.00053 -0.00049 2.08593 A13 2.12435 0.00029 0.00183 0.00077 0.00260 2.12695 A14 2.10910 0.00004 -0.00194 0.00099 -0.00095 2.10815 A15 2.04972 -0.00033 0.00010 -0.00174 -0.00165 2.04807 A16 2.08099 -0.00018 -0.00245 -0.00059 -0.00304 2.07795 A17 2.10141 0.00011 0.00201 0.00061 0.00260 2.10401 A18 2.09908 0.00007 -0.00028 0.00026 -0.00008 2.09900 A19 2.70675 0.00073 0.01638 0.00641 0.01932 2.72607 A20 2.52542 -0.00097 -0.02133 -0.00779 -0.02390 2.50151 A21 2.07210 -0.00010 -0.05502 -0.02678 -0.13369 1.93842 A22 2.00952 -0.00060 -0.06146 -0.02808 -0.12662 1.88289 A23 2.17734 0.00018 0.03114 0.00828 0.06478 2.24211 A24 2.16811 -0.00033 0.00675 -0.01146 -0.03862 2.12949 A25 2.06864 0.00024 -0.00496 -0.00495 -0.04307 2.02557 A26 2.11370 -0.00006 0.00430 -0.02496 -0.07805 2.03565 A27 2.05359 -0.00034 -0.04670 -0.02561 -0.11500 1.93859 A28 3.15125 -0.00031 -0.00171 -0.00572 -0.00829 3.14297 A29 3.12163 -0.00016 -0.01660 -0.01019 -0.06548 3.05615 A30 3.13270 0.00045 0.01270 0.01343 0.05612 3.18882 A31 3.24323 0.00038 0.00403 0.00344 0.01254 3.25578 D1 -0.00052 0.00003 -0.00278 0.00243 -0.00029 -0.00080 D2 3.13695 0.00005 -0.00665 0.00481 -0.00179 3.13515 D3 -3.13585 -0.00003 0.00121 -0.00203 -0.00081 -3.13666 D4 0.00161 -0.00001 -0.00266 0.00034 -0.00231 -0.00070 D5 0.00134 -0.00002 0.00314 -0.00144 0.00169 0.00303 D6 -3.07766 -0.00010 0.01726 -0.00665 0.01065 -3.06701 D7 3.13688 0.00003 -0.00072 0.00289 0.00219 3.13907 D8 0.05788 -0.00004 0.01340 -0.00232 0.01116 0.06904 D9 -0.00006 -0.00003 0.00171 -0.00308 -0.00142 -0.00148 D10 3.13792 0.00003 -0.00743 0.00379 -0.00369 3.13423 D11 -3.13745 -0.00005 0.00565 -0.00551 0.00012 -3.13733 D12 0.00053 0.00001 -0.00349 0.00137 -0.00214 -0.00162 D13 -0.00018 0.00003 -0.00109 0.00281 0.00170 0.00152 D14 3.13762 0.00005 -0.00532 0.00547 0.00011 3.13773 D15 -3.13816 -0.00003 0.00805 -0.00406 0.00397 -3.13419 D16 -0.00036 0.00000 0.00382 -0.00141 0.00238 0.00202 D17 0.00103 -0.00002 0.00149 -0.00187 -0.00031 0.00073 D18 3.13760 0.00002 -0.00108 0.00166 0.00056 3.13815 D19 -3.13684 -0.00005 0.00565 -0.00447 0.00125 -3.13559 D20 -0.00027 0.00000 0.00307 -0.00095 0.00211 0.00184 D21 -0.00160 0.00002 -0.00249 0.00115 -0.00139 -0.00299 D22 3.07749 0.00010 -0.01651 0.00637 -0.01023 3.06726 D23 -3.13833 -0.00003 0.00000 -0.00227 -0.00222 -3.14055 D24 -0.05924 0.00005 -0.01402 0.00295 -0.01106 -0.07030 D25 1.50339 -0.00011 -0.10800 -0.03407 -0.13324 1.37015 D26 -1.53581 0.00013 0.03026 0.02813 0.05006 -1.48576 D27 -1.57496 -0.00018 -0.09367 -0.03931 -0.12406 -1.69902 D28 1.66902 0.00006 0.04459 0.02290 0.05923 1.72826 D29 2.94500 -0.00033 -0.10605 -0.06284 -0.13984 2.80517 D30 -2.92479 0.00041 0.13621 0.07663 0.20971 -2.71508 D31 -0.03870 -0.00040 -0.06912 -0.03668 -0.09758 -0.13628 D32 0.50928 0.00100 0.41358 0.21416 0.58433 1.09362 D33 -0.45836 -0.00116 -0.41137 -0.21862 -0.59207 -1.05043 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.771995 0.001800 NO RMS Displacement 0.137707 0.001200 NO Predicted change in Energy=-5.615384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 19:39:12 2008, MaxMem= 62914560 cpu: 4.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584092 -0.685904 -0.805409 2 6 0 0.727724 -0.914385 0.568181 3 6 0 1.711923 -0.201957 1.281752 4 6 0 2.524728 0.718992 0.591477 5 6 0 2.330459 0.901531 -0.782856 6 7 0 1.372204 0.210986 -1.475445 7 1 0 1.838348 -0.356406 2.348904 8 1 0 -0.167661 -1.215721 -1.381028 9 1 0 0.078475 -1.629569 1.061826 10 1 0 3.291582 1.290485 1.103352 11 1 0 2.938549 1.605869 -1.341037 12 47 0 1.017312 0.639820 -3.606709 13 47 0 -0.254470 1.805674 -5.796440 14 47 0 1.642919 -0.328224 -6.445311 15 47 0 1.408441 1.750359 -8.087078 16 47 0 2.215305 -1.095030 -9.179547 17 47 0 3.570773 -2.502399 -7.315304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399852 0.000000 3 C 2.421250 1.409037 0.000000 4 C 2.773282 2.428516 1.408999 0.000000 5 C 2.360139 2.773376 2.421339 1.399948 0.000000 6 N 1.369117 2.420377 2.808570 2.420444 1.369227 7 H 3.410487 2.171589 1.085657 2.171669 3.410645 8 H 1.084976 2.166087 3.413349 3.857829 3.328838 9 H 2.152376 1.084757 2.180503 3.423612 3.857558 10 H 3.857459 3.423628 2.180490 1.084751 2.152400 11 H 3.329052 3.858049 3.413483 2.166197 1.085095 12 Ag 3.129297 4.464204 5.008804 4.461315 3.125218 13 Ag 5.641058 6.990839 7.615648 7.050554 5.712736 14 Ag 5.749568 7.097199 7.728402 7.168726 5.835100 15 Ag 7.722540 9.081726 9.574895 8.810626 7.410956 16 Ag 8.541336 9.862238 10.511411 9.942803 8.631566 17 Ag 7.389090 8.529599 9.091575 8.601672 7.469806 6 7 8 9 10 6 N 0.000000 7 H 3.894209 0.000000 8 H 2.101330 4.321445 0.000000 9 H 3.391036 2.524810 2.489858 0.000000 10 H 3.391095 2.524983 4.941616 4.341946 0.000000 11 H 2.101714 4.321646 4.196607 4.941845 2.489806 12 Ag 2.202756 6.093922 3.130630 5.275108 5.270706 13 Ag 4.884680 8.683381 5.350908 7.677732 7.774769 14 Ag 5.006356 8.796430 5.450945 7.778052 7.894341 15 Ag 6.788569 10.655186 7.500188 9.843534 9.392641 16 Ag 7.859370 11.558237 8.155366 10.475567 10.610705 17 Ag 6.804420 10.050050 7.130713 9.117801 9.237840 11 12 13 14 15 11 H 0.000000 12 Ag 3.123727 0.000000 13 Ag 5.485063 2.787754 0.000000 14 Ag 5.610079 3.063683 2.928249 0.000000 15 Ag 6.918900 4.632492 2.831140 2.659114 0.000000 16 Ag 8.322270 5.958307 5.095025 2.896837 3.152896 17 Ag 7.278011 5.490663 5.958097 3.033240 4.832936 16 17 16 Ag 0.000000 17 Ag 2.700627 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2238021 0.0901361 0.0674545 Leave Link 202 at Fri May 23 19:39:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1424.6695713380 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 19:39:15 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= 3916 NPrTT= 24150 LenC2= 3640 LenP2D= 15395. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 19:39:32 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 19:39:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8843.59626883660 Leave Link 401 at Fri May 23 19:40:08 2008, MaxMem= 62914560 cpu: 34.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50072316206 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50072316206 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.25D-03 MaxDP=2.03D-02 OVMax= 2.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-03 CP: 9.99D-01 E= -1122.50890672697 Delta-E= -0.008183564906 Rises=F Damp=F DIIS: error= 8.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.50890672697 IErMin= 2 ErrMin= 8.02D-04 ErrMax= 8.02D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.235D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.233D-01 0.977D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=5.42D-03 DE=-8.18D-03 OVMax= 9.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-04 CP: 9.99D-01 1.05D+00 E= -1122.50884997240 Delta-E= 0.000056754572 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.50890672697 IErMin= 2 ErrMin= 8.02D-04 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: -0.276D-01 0.611D+00 0.417D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.541D-02 0.572D+00 0.433D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=5.19D-03 DE= 5.68D-05 OVMax= 7.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.74D-05 CP: 9.99D-01 1.06D+00 6.30D-01 E= -1122.50909026427 Delta-E= -0.000240291874 Rises=F Damp=F DIIS: error= 7.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.50909026427 IErMin= 4 ErrMin= 7.80D-04 ErrMax= 7.80D-04 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03 Coeff-Com: -0.207D-01 0.282D+00 0.308D+00 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.142D+00 0.858D+00 Coeff: -0.206D-01 0.280D+00 0.307D+00 0.433D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=1.64D-03 DE=-2.40D-04 OVMax= 2.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 9.99D-01 1.07D+00 6.71D-01 6.69D-01 E= -1122.50913526769 Delta-E= -0.000045003420 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.50913526769 IErMin= 5 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 4.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.236D-01 0.564D-01 0.144D+00 0.780D+00 Coeff: -0.338D-02 0.236D-01 0.564D-01 0.144D+00 0.780D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=1.65D-04 DE=-4.50D-05 OVMax= 5.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.79D-06 CP: 9.99D-01 1.07D+00 6.66D-01 6.89D-01 9.23D-01 E= -1122.50913578125 Delta-E= -0.000000513563 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.50913578125 IErMin= 6 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-03-0.586D-02 0.932D-02 0.457D-01 0.425D+00 0.526D+00 Coeff: -0.450D-03-0.586D-02 0.932D-02 0.457D-01 0.425D+00 0.526D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=6.36D-05 DE=-5.14D-07 OVMax= 2.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 9.99D-01 1.07D+00 6.72D-01 6.86D-01 9.31D-01 CP: 7.34D-01 E= -1122.50913594094 Delta-E= -0.000000159689 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.50913594094 IErMin= 7 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.574D-02-0.226D-02 0.592D-02 0.106D+00 0.236D+00 Coeff-Com: 0.660D+00 Coeff: 0.176D-03-0.574D-02-0.226D-02 0.592D-02 0.106D+00 0.236D+00 Coeff: 0.660D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.96D-07 MaxDP=1.67D-05 DE=-1.60D-07 OVMax= 5.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.36D-07 CP: 9.99D-01 1.07D+00 6.73D-01 6.90D-01 9.35D-01 CP: 7.38D-01 8.64D-01 E= -1122.50913594957 Delta-E= -0.000000008632 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.50913594957 IErMin= 8 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 9.44D-10 BMatP= 6.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.243D-02-0.196D-02-0.920D-03 0.154D-01 0.753D-01 Coeff-Com: 0.331D+00 0.583D+00 Coeff: 0.131D-03-0.243D-02-0.196D-02-0.920D-03 0.154D-01 0.753D-01 Coeff: 0.331D+00 0.583D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=7.48D-06 DE=-8.63D-09 OVMax= 1.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 9.99D-01 1.07D+00 6.73D-01 6.91D-01 9.38D-01 CP: 7.46D-01 8.95D-01 8.45D-01 E= -1122.50913595104 Delta-E= -0.000000001465 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.50913595104 IErMin= 9 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 9.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04-0.605D-03-0.727D-03-0.111D-02-0.351D-02 0.133D-01 Coeff-Com: 0.933D-01 0.300D+00 0.599D+00 Coeff: 0.465D-04-0.605D-03-0.727D-03-0.111D-02-0.351D-02 0.133D-01 Coeff: 0.933D-01 0.300D+00 0.599D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=2.67D-06 DE=-1.46D-09 OVMax= 6.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 9.99D-01 1.07D+00 6.73D-01 6.91D-01 9.38D-01 CP: 7.51D-01 9.00D-01 8.75D-01 7.67D-01 E= -1122.50913594977 Delta-E= 0.000000001270 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.50913595104 IErMin=10 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.871D-05-0.261D-04-0.149D-03-0.502D-03-0.414D-02-0.246D-02 Coeff-Com: 0.126D-01 0.998D-01 0.326D+00 0.569D+00 Coeff: 0.871D-05-0.261D-04-0.149D-03-0.502D-03-0.414D-02-0.246D-02 Coeff: 0.126D-01 0.998D-01 0.326D+00 0.569D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=9.07D-07 DE= 1.27D-09 OVMax= 2.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 9.99D-01 1.07D+00 6.73D-01 6.91D-01 9.38D-01 CP: 7.52D-01 9.03D-01 8.76D-01 8.28D-01 8.44D-01 E= -1122.50913594754 Delta-E= 0.000000002231 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.50913595104 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.575D-04 0.231D-04-0.872D-04-0.127D-02-0.294D-02 Coeff-Com: -0.627D-02 0.674D-02 0.741D-01 0.272D+00 0.657D+00 Coeff: -0.122D-05 0.575D-04 0.231D-04-0.872D-04-0.127D-02-0.294D-02 Coeff: -0.627D-02 0.674D-02 0.741D-01 0.272D+00 0.657D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.59D-07 DE= 2.23D-09 OVMax= 6.64D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 9.99D-01 1.07D+00 6.73D-01 6.91D-01 9.38D-01 CP: 7.52D-01 9.05D-01 8.82D-01 8.32D-01 8.63D-01 CP: 8.53D-01 E= -1122.50913594766 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1122.50913595104 IErMin=12 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.306D-04 0.245D-04-0.163D-05-0.320D-03-0.134D-02 Coeff-Com: -0.411D-02-0.422D-02 0.112D-01 0.912D-01 0.343D+00 0.564D+00 Coeff: -0.122D-05 0.306D-04 0.245D-04-0.163D-05-0.320D-03-0.134D-02 Coeff: -0.411D-02-0.422D-02 0.112D-01 0.912D-01 0.343D+00 0.564D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=1.33D-07 DE=-1.21D-10 OVMax= 3.32D-07 SCF Done: E(RB+HF-LYP) = -1122.50913595 A.U. after 12 cycles Convg = 0.4358D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708111900953D+02 PE=-5.265216856308D+03 EE= 2.147226958927D+03 Leave Link 502 at Fri May 23 19:49:48 2008, MaxMem= 62914560 cpu: 577.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3640 LenP2D= 15395. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 19:50:15 2008, MaxMem= 62914560 cpu: 25.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 19:50:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 19:52:46 2008, MaxMem= 62914560 cpu: 149.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.36161966D+00 1.91045497D-02-2.03834247D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030969 0.000745341 -0.002240090 2 6 0.000817497 0.000411529 0.001037892 3 6 -0.000192638 0.000227350 0.000009266 4 6 -0.000524035 -0.000766594 0.001002739 5 6 -0.000639401 -0.000009277 -0.002262158 6 7 -0.000108978 0.000131731 -0.000238020 7 1 0.000133682 -0.000128216 0.000058809 8 1 0.000214149 0.000252356 0.000031513 9 1 0.000166496 -0.000060705 0.000204725 10 1 0.000036546 -0.000147489 0.000202631 11 1 -0.000311590 -0.000181379 0.000034955 12 47 0.000998995 0.000608925 -0.000155401 13 47 0.000433004 -0.001448571 -0.000428856 14 47 0.000693568 -0.008561683 0.003660464 15 47 0.000423023 0.005646897 -0.002913722 16 47 -0.001117530 0.000978721 0.000855149 17 47 -0.001053757 0.002301064 0.001140105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561683 RMS 0.001758563 Leave Link 716 at Fri May 23 19:52:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005522173 RMS 0.000967747 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 2.69D+00 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00234 0.00271 0.01571 0.01989 Eigenvalues --- 0.02006 0.02016 0.02033 0.02063 0.02112 Eigenvalues --- 0.02124 0.02160 0.04614 0.06518 0.06813 Eigenvalues --- 0.07331 0.07634 0.07971 0.09371 0.09661 Eigenvalues --- 0.12119 0.14958 0.15919 0.16000 0.16000 Eigenvalues --- 0.16000 0.16383 0.17789 0.22000 0.22340 Eigenvalues --- 0.22809 0.23989 0.24931 0.25348 0.35285 Eigenvalues --- 0.35398 0.35404 0.35405 0.35479 0.41173 Eigenvalues --- 0.41955 0.44542 0.46092 0.51560 0.52980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.46086607D-04. Quartic linear search produced a step of 0.33015. Iteration 1 RMS(Cart)= 0.06106263 RMS(Int)= 0.02403786 Iteration 2 RMS(Cart)= 0.03864099 RMS(Int)= 0.01030282 Iteration 3 RMS(Cart)= 0.00170059 RMS(Int)= 0.01012271 Iteration 4 RMS(Cart)= 0.00004875 RMS(Int)= 0.01012269 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.01012269 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01012269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64534 0.00130 -0.00057 0.00050 -0.00007 2.64527 R2 2.58726 -0.00137 0.00017 -0.00130 -0.00110 2.58616 R3 2.05031 -0.00029 0.00034 0.00011 0.00046 2.05077 R4 2.66269 -0.00067 0.00037 -0.00005 0.00031 2.66300 R5 2.04989 0.00004 -0.00007 0.00001 -0.00006 2.04984 R6 2.66262 -0.00068 0.00039 -0.00006 0.00033 2.66296 R7 2.05159 0.00009 -0.00002 0.00002 0.00000 2.05159 R8 2.64552 0.00128 -0.00056 0.00045 -0.00012 2.64540 R9 2.04988 0.00004 -0.00008 0.00002 -0.00007 2.04982 R10 2.58746 -0.00138 0.00025 -0.00127 -0.00106 2.58640 R11 2.05053 -0.00031 0.00039 0.00008 0.00046 2.05099 R12 4.16260 -0.00222 0.02055 0.02241 0.04302 4.20562 R13 5.26809 -0.00071 0.00835 0.00357 0.01649 5.28458 R14 5.78952 -0.00185 0.04738 0.00658 0.05928 5.84881 R15 5.53359 -0.00061 0.02210 0.00051 0.00855 5.54213 R16 5.35008 0.00000 -0.00918 0.00181 0.00319 5.35327 R17 5.02500 0.00552 -0.05012 0.01216 -0.05714 4.96786 R18 5.47423 -0.00177 -0.00045 -0.02774 -0.04175 5.43248 R19 5.73199 -0.00320 0.04341 -0.01127 0.03372 5.76571 R20 5.95811 0.00053 0.07644 0.06866 0.15870 6.11681 R21 5.10344 0.00090 0.00255 0.01678 0.02760 5.13104 A1 2.12712 -0.00022 0.00088 0.00046 0.00133 2.12846 A2 2.10828 0.00028 -0.00029 0.00011 -0.00019 2.10809 A3 2.04777 -0.00006 -0.00058 -0.00058 -0.00115 2.04663 A4 2.07838 0.00019 -0.00048 -0.00044 -0.00093 2.07745 A5 2.08603 0.00015 -0.00016 0.00030 0.00015 2.08617 A6 2.11876 -0.00034 0.00063 0.00015 0.00078 2.11955 A7 2.07752 -0.00040 0.00023 0.00005 0.00028 2.07780 A8 2.10273 0.00020 -0.00013 -0.00002 -0.00015 2.10258 A9 2.10292 0.00019 -0.00010 -0.00005 -0.00015 2.10277 A10 2.07843 0.00020 -0.00049 -0.00047 -0.00095 2.07749 A11 2.11880 -0.00034 0.00065 0.00016 0.00081 2.11961 A12 2.08593 0.00015 -0.00016 0.00031 0.00014 2.08607 A13 2.12695 -0.00022 0.00086 0.00050 0.00136 2.12832 A14 2.10815 0.00028 -0.00031 0.00008 -0.00022 2.10793 A15 2.04807 -0.00006 -0.00054 -0.00058 -0.00114 2.04693 A16 2.07795 0.00045 -0.00100 -0.00010 -0.00109 2.07686 A17 2.10401 -0.00025 0.00086 0.00050 0.00143 2.10543 A18 2.09900 -0.00019 -0.00003 -0.00005 -0.00017 2.09882 A19 2.72607 0.00058 0.00638 0.00417 0.00891 2.73498 A20 2.50151 -0.00077 -0.00789 -0.00781 -0.01192 2.48960 A21 1.93842 0.00033 -0.04414 -0.04535 -0.11521 1.82320 A22 1.88289 -0.00074 -0.04180 -0.04641 -0.10716 1.77573 A23 2.24211 0.00037 0.02139 0.02305 0.06179 2.30390 A24 2.12949 -0.00114 -0.01275 -0.03027 -0.06495 2.06454 A25 2.02557 -0.00031 -0.01422 -0.02085 -0.05095 1.97461 A26 2.03565 -0.00188 -0.02577 -0.05597 -0.11103 1.92462 A27 1.93859 -0.00008 -0.03797 -0.04208 -0.09868 1.83991 A28 3.14297 -0.00070 -0.00274 -0.00878 -0.01278 3.13018 A29 3.05615 -0.00087 -0.02162 -0.03318 -0.08148 2.97467 A30 3.18882 0.00104 0.01853 0.03106 0.06992 3.25875 A31 3.25578 0.00098 0.00414 0.00840 0.01542 3.27120 D1 -0.00080 0.00005 -0.00009 -0.00121 -0.00122 -0.00202 D2 3.13515 0.00012 -0.00059 -0.00114 -0.00167 3.13348 D3 -3.13666 -0.00004 -0.00027 -0.00035 -0.00060 -3.13726 D4 -0.00070 0.00003 -0.00076 -0.00028 -0.00105 -0.00175 D5 0.00303 -0.00008 0.00056 0.00027 0.00079 0.00382 D6 -3.06701 -0.00021 0.00352 -0.00533 -0.00177 -3.06878 D7 3.13907 0.00001 0.00072 -0.00056 0.00019 3.13927 D8 0.06904 -0.00013 0.00368 -0.00616 -0.00237 0.06666 D9 -0.00148 -0.00001 -0.00047 0.00184 0.00133 -0.00015 D10 3.13423 0.00011 -0.00122 -0.00090 -0.00218 3.13205 D11 -3.13733 -0.00008 0.00004 0.00177 0.00179 -3.13554 D12 -0.00162 0.00004 -0.00071 -0.00097 -0.00172 -0.00333 D13 0.00152 0.00000 0.00056 -0.00158 -0.00105 0.00047 D14 3.13773 0.00008 0.00004 -0.00165 -0.00166 3.13607 D15 -3.13419 -0.00012 0.00131 0.00117 0.00245 -3.13174 D16 0.00202 -0.00004 0.00079 0.00109 0.00184 0.00386 D17 0.00073 -0.00004 -0.00010 0.00066 0.00065 0.00137 D18 3.13815 0.00004 0.00018 0.00028 0.00042 3.13858 D19 -3.13559 -0.00011 0.00041 0.00073 0.00124 -3.13435 D20 0.00184 -0.00004 0.00070 0.00035 0.00102 0.00286 D21 -0.00299 0.00007 -0.00046 0.00001 -0.00050 -0.00349 D22 3.06726 0.00020 -0.00338 0.00562 0.00212 3.06938 D23 -3.14055 0.00000 -0.00073 0.00038 -0.00029 -3.14084 D24 -0.07030 0.00013 -0.00365 0.00599 0.00234 -0.06797 D25 1.37015 -0.00021 -0.04399 -0.03451 -0.07139 1.29876 D26 -1.48576 0.00029 0.01653 0.02466 0.03480 -1.45095 D27 -1.69902 -0.00037 -0.04096 -0.04017 -0.07395 -1.77297 D28 1.72826 0.00013 0.01956 0.01899 0.03224 1.76050 D29 2.80517 -0.00087 -0.04617 -0.03552 -0.06286 2.74230 D30 -2.71508 0.00052 0.06924 0.05711 0.12235 -2.59273 D31 -0.13628 -0.00096 -0.03222 -0.03986 -0.07135 -0.20763 D32 1.09362 0.00118 0.19292 0.15812 0.31287 1.40649 D33 -1.05043 -0.00151 -0.19547 -0.16596 -0.32796 -1.37839 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.508207 0.001800 NO RMS Displacement 0.096034 0.001200 NO Predicted change in Energy=-7.338607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 19:52:51 2008, MaxMem= 62914560 cpu: 4.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589765 -0.689774 -0.794159 2 6 0 0.735412 -0.911756 0.580249 3 6 0 1.710989 -0.184305 1.290819 4 6 0 2.511520 0.745120 0.597208 5 6 0 2.313975 0.919217 -0.777689 6 7 0 1.365167 0.214503 -1.467898 7 1 0 1.837957 -0.331485 2.358933 8 1 0 -0.155060 -1.231258 -1.368381 9 1 0 0.094412 -1.632689 1.076243 10 1 0 3.270395 1.329450 1.106401 11 1 0 2.912612 1.629343 -1.339215 12 47 0 1.004852 0.633384 -3.623738 13 47 0 -0.312926 1.699956 -5.847741 14 47 0 1.623372 -0.412991 -6.470122 15 47 0 1.677373 1.817685 -7.860147 16 47 0 2.061138 -1.090067 -9.229483 17 47 0 3.589749 -2.510212 -7.491951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399817 0.000000 3 C 2.420697 1.409200 0.000000 4 C 2.772718 2.429009 1.409176 0.000000 5 C 2.358394 2.772783 2.420760 1.399885 0.000000 6 N 1.368535 2.420735 2.808765 2.420814 1.368666 7 H 3.410036 2.171644 1.085656 2.171736 3.410168 8 H 1.085219 2.166144 3.413150 3.857494 3.327100 9 H 2.152410 1.084728 2.181096 3.424304 3.856909 10 H 3.856834 3.424322 2.181103 1.084716 2.152400 11 H 3.327312 3.857685 3.413253 2.166209 1.085337 12 Ag 3.151121 4.487045 5.031910 4.483182 3.145711 13 Ag 5.662539 7.017058 7.655436 7.101167 5.763296 14 Ag 5.775941 7.123550 7.764803 7.216452 5.886892 15 Ag 7.576174 8.920618 9.367458 8.565808 7.167546 16 Ag 8.572039 9.900514 10.565025 10.006728 8.691028 17 Ag 7.561370 8.709921 9.277750 8.786027 7.646561 6 7 8 9 10 6 N 0.000000 7 H 3.894389 0.000000 8 H 2.100290 4.321408 0.000000 9 H 3.391105 2.525544 2.489893 0.000000 10 H 3.391167 2.525751 4.941205 4.343045 0.000000 11 H 2.100694 4.321577 4.194580 4.941411 2.489776 12 Ag 2.225519 6.116975 3.147845 5.296585 5.290691 13 Ag 4.919918 8.723677 5.355521 7.695063 7.831829 14 Ag 5.048035 8.832038 5.464443 7.795704 7.946853 15 Ag 6.597614 10.443865 7.402492 9.709269 9.120037 16 Ag 7.901169 11.615362 8.168745 10.505733 10.683953 17 Ag 6.975820 10.239899 7.290915 9.295234 9.422136 11 12 13 14 15 11 H 0.000000 12 Ag 3.138555 0.000000 13 Ag 5.543995 2.796480 0.000000 14 Ag 5.670932 3.095055 2.932771 0.000000 15 Ag 6.639566 4.449945 2.832830 2.628878 0.000000 16 Ag 8.389071 5.959060 4.985638 2.874743 3.236878 17 Ag 7.446516 5.614888 5.971584 3.051084 4.745887 16 17 16 Ag 0.000000 17 Ag 2.715231 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2269854 0.0884763 0.0681485 Leave Link 202 at Fri May 23 19:52:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1423.3627321752 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 19:52:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3642 LenP2D= 15361. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200882 NUsed= 205804 NTot= 205820 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 19:53:12 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 19:53:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8844.25734234108 Leave Link 401 at Fri May 23 19:53:47 2008, MaxMem= 62914560 cpu: 34.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205803 words used for storage of precomputed grid. IEnd= 365658 IEndB= 365658 NGot= 62914560 MDV= 62609015 LenX= 62609015 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50638065311 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50638065311 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.62D-04 MaxDP=1.46D-02 OVMax= 1.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.62D-04 CP: 1.00D+00 E= -1122.51003719903 Delta-E= -0.003656545915 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51003719903 IErMin= 2 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 4.19D-05 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: -0.461D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.459D-02 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.97D-03 DE=-3.66D-03 OVMax= 4.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 1.00D+00 1.06D+00 E= -1122.51002289052 Delta-E= 0.000014308504 Rises=F Damp=F DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.51003719903 IErMin= 2 ErrMin= 4.17D-04 ErrMax= 8.62D-04 EMaxC= 1.00D-01 BMatC= 9.01D-05 BMatP= 4.19D-05 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 Coeff-Com: -0.351D-01 0.627D+00 0.408D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.891D-02 0.570D+00 0.438D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=2.84D-03 DE= 1.43D-05 OVMax= 4.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 1.07D+00 6.30D-01 E= -1122.51010285379 Delta-E= -0.000079963268 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51010285379 IErMin= 4 ErrMin= 3.92D-04 ErrMax= 3.92D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.19D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: -0.207D-01 0.286D+00 0.298D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.206D-01 0.285D+00 0.297D+00 0.439D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=9.89D-04 DE=-8.00D-05 OVMax= 1.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.08D+00 6.89D-01 7.02D-01 E= -1122.51011501873 Delta-E= -0.000012164936 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51011501873 IErMin= 5 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.324D-01 0.810D-01 0.237D+00 0.653D+00 Coeff: -0.425D-02 0.324D-01 0.810D-01 0.237D+00 0.653D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.64D-04 DE=-1.22D-05 OVMax= 4.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 1.08D+00 6.91D-01 7.25D-01 7.67D-01 E= -1122.51011556362 Delta-E= -0.000000544891 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51011556362 IErMin= 6 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03-0.109D-01 0.122D-01 0.784D-01 0.361D+00 0.559D+00 Coeff: -0.128D-03-0.109D-01 0.122D-01 0.784D-01 0.361D+00 0.559D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=7.80D-05 DE=-5.45D-07 OVMax= 2.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.08D+00 6.92D-01 7.34D-01 8.31D-01 CP: 6.25D-01 E= -1122.51011568225 Delta-E= -0.000000118638 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51011568225 IErMin= 7 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.702D-02 0.994D-04 0.181D-01 0.109D+00 0.264D+00 Coeff-Com: 0.615D+00 Coeff: 0.203D-03-0.702D-02 0.994D-04 0.181D-01 0.109D+00 0.264D+00 Coeff: 0.615D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=2.30D-05 DE=-1.19D-07 OVMax= 4.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 1.08D+00 6.94D-01 7.37D-01 8.25D-01 CP: 6.49D-01 8.39D-01 E= -1122.51011568722 Delta-E= -0.000000004963 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51011568722 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.280D-02-0.140D-02 0.653D-03 0.149D-01 0.809D-01 Coeff-Com: 0.328D+00 0.580D+00 Coeff: 0.139D-03-0.280D-02-0.140D-02 0.653D-03 0.149D-01 0.809D-01 Coeff: 0.328D+00 0.580D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.77D-06 DE=-4.96D-09 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.08D+00 6.94D-01 7.37D-01 8.27D-01 CP: 6.65D-01 8.50D-01 8.11D-01 E= -1122.51011568798 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51011568798 IErMin= 9 ErrMin= 3.87D-07 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-04-0.723D-03-0.655D-03-0.121D-02-0.249D-02 0.153D-01 Coeff-Com: 0.114D+00 0.287D+00 0.589D+00 Coeff: 0.495D-04-0.723D-03-0.655D-03-0.121D-02-0.249D-02 0.153D-01 Coeff: 0.114D+00 0.287D+00 0.589D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=1.22D-06 DE=-7.59D-10 OVMax= 3.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.08D+00 6.94D-01 7.37D-01 8.27D-01 CP: 6.68D-01 8.59D-01 8.24D-01 8.32D-01 E= -1122.51011568878 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51011568878 IErMin=10 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 5.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-05-0.439D-05-0.149D-03-0.670D-03-0.290D-02-0.350D-02 Coeff-Com: 0.154D-01 0.662D-01 0.272D+00 0.653D+00 Coeff: 0.678D-05-0.439D-05-0.149D-03-0.670D-03-0.290D-02-0.350D-02 Coeff: 0.154D-01 0.662D-01 0.272D+00 0.653D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.94D-07 DE=-8.04D-10 OVMax= 1.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.08D+00 6.94D-01 7.37D-01 8.28D-01 CP: 6.67D-01 8.66D-01 8.22D-01 8.82D-01 8.88D-01 E= -1122.51011568699 Delta-E= 0.000000001789 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51011568878 IErMin=11 ErrMin= 8.46D-08 ErrMax= 8.46D-08 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 4.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.706D-04 0.408D-05-0.167D-03-0.103D-02-0.343D-02 Coeff-Com: -0.614D-02 0.265D-02 0.687D-01 0.316D+00 0.624D+00 Coeff: -0.174D-05 0.706D-04 0.408D-05-0.167D-03-0.103D-02-0.343D-02 Coeff: -0.614D-02 0.265D-02 0.687D-01 0.316D+00 0.624D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=1.66D-07 DE= 1.79D-09 OVMax= 4.59D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.89D-09 CP: 1.00D+00 1.08D+00 6.94D-01 7.37D-01 8.28D-01 CP: 6.67D-01 8.67D-01 8.29D-01 8.82D-01 9.33D-01 CP: 8.76D-01 E= -1122.51011568616 Delta-E= 0.000000000835 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.51011568878 IErMin=12 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 8.39D-14 BMatP= 5.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.387D-04 0.193D-04-0.223D-04-0.290D-03-0.152D-02 Coeff-Com: -0.486D-02-0.418D-02 0.957D-02 0.988D-01 0.363D+00 0.539D+00 Coeff: -0.160D-05 0.387D-04 0.193D-04-0.223D-04-0.290D-03-0.152D-02 Coeff: -0.486D-02-0.418D-02 0.957D-02 0.988D-01 0.363D+00 0.539D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=9.75D-08 DE= 8.35D-10 OVMax= 2.52D-07 SCF Done: E(RB+HF-LYP) = -1122.51011569 A.U. after 12 cycles Convg = 0.3557D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708196577626D+02 PE=-5.262760815816D+03 EE= 2.146068310192D+03 Leave Link 502 at Fri May 23 20:03:26 2008, MaxMem= 62914560 cpu: 576.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3642 LenP2D= 15361. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 20:03:52 2008, MaxMem= 62914560 cpu: 25.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 20:03:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 20:06:23 2008, MaxMem= 62914560 cpu: 148.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.40910270D+00 1.64206013D-02-2.04765677D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611972 0.000406629 -0.002737156 2 6 0.001139776 0.000623443 0.001073284 3 6 -0.000403434 0.000436839 0.000186785 4 6 -0.000739341 -0.001065183 0.001040751 5 6 -0.000243843 0.000526862 -0.002726149 6 7 -0.000437177 0.000601312 -0.002732963 7 1 0.000219261 -0.000216585 0.000046221 8 1 0.000277172 0.000292924 0.000178913 9 1 0.000225173 -0.000085918 0.000244933 10 1 0.000058911 -0.000204798 0.000250744 11 1 -0.000358824 -0.000244988 0.000192616 12 47 0.001563905 0.000168148 0.001687502 13 47 0.001231063 -0.001596206 -0.000104091 14 47 -0.000438096 -0.011680097 0.004496455 15 47 0.000656745 0.008289248 -0.003543931 16 47 -0.000088275 0.000546628 0.001641919 17 47 -0.002051043 0.003201742 0.000804167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011680097 RMS 0.002411571 Leave Link 716 at Fri May 23 20:06:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007653203 RMS 0.001304532 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.34D+00 RLast= 5.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00244 0.00334 0.01567 0.01989 Eigenvalues --- 0.02003 0.02016 0.02029 0.02064 0.02112 Eigenvalues --- 0.02118 0.02158 0.03922 0.06339 0.06539 Eigenvalues --- 0.06986 0.07238 0.08057 0.08919 0.09335 Eigenvalues --- 0.12460 0.13588 0.15348 0.15999 0.16000 Eigenvalues --- 0.16000 0.16140 0.16423 0.21647 0.22000 Eigenvalues --- 0.22191 0.24534 0.24910 0.25011 0.35285 Eigenvalues --- 0.35398 0.35404 0.35405 0.35445 0.41171 Eigenvalues --- 0.41954 0.44542 0.45862 0.51559 0.52442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96776847D-03. Quartic linear search produced a step of 0.33647. Iteration 1 RMS(Cart)= 0.07068551 RMS(Int)= 0.01081857 Iteration 2 RMS(Cart)= 0.01462164 RMS(Int)= 0.00548672 Iteration 3 RMS(Cart)= 0.00027013 RMS(Int)= 0.00547897 Iteration 4 RMS(Cart)= 0.00000843 RMS(Int)= 0.00547898 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00547898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64527 0.00145 -0.00002 0.00132 0.00131 2.64658 R2 2.58616 -0.00113 -0.00037 -0.00180 -0.00213 2.58403 R3 2.05077 -0.00043 0.00015 -0.00029 -0.00013 2.05063 R4 2.66300 -0.00080 0.00010 -0.00053 -0.00043 2.66258 R5 2.04984 0.00004 -0.00002 0.00009 0.00008 2.04992 R6 2.66296 -0.00079 0.00011 -0.00052 -0.00041 2.66255 R7 2.05159 0.00010 0.00000 0.00005 0.00004 2.05164 R8 2.64540 0.00146 -0.00004 0.00125 0.00119 2.64659 R9 2.04982 0.00004 -0.00002 0.00010 0.00007 2.04989 R10 2.58640 -0.00115 -0.00036 -0.00191 -0.00230 2.58410 R11 2.05099 -0.00046 0.00015 -0.00042 -0.00027 2.05072 R12 4.20562 -0.00513 0.01447 0.00443 0.01895 4.22457 R13 5.28458 -0.00119 0.00555 -0.00706 0.00046 5.28504 R14 5.84881 -0.00240 0.01995 -0.03340 -0.01024 5.83856 R15 5.54213 -0.00093 0.00288 -0.01575 -0.02016 5.52197 R16 5.35327 0.00008 0.00107 0.00333 0.01057 5.36384 R17 4.96786 0.00765 -0.01923 0.08908 0.05814 5.02600 R18 5.43248 -0.00220 -0.01405 -0.04992 -0.07089 5.36158 R19 5.76571 -0.00392 0.01135 -0.06442 -0.05214 5.71358 R20 6.11681 0.00115 0.05340 0.06967 0.13075 6.24757 R21 5.13104 0.00007 0.00929 0.01744 0.03069 5.16174 A1 2.12846 -0.00051 0.00045 -0.00055 -0.00011 2.12835 A2 2.10809 0.00034 -0.00006 0.00025 0.00018 2.10827 A3 2.04663 0.00018 -0.00039 0.00029 -0.00008 2.04655 A4 2.07745 0.00038 -0.00031 0.00000 -0.00032 2.07713 A5 2.08617 0.00011 0.00005 0.00058 0.00064 2.08681 A6 2.11955 -0.00049 0.00026 -0.00058 -0.00032 2.11923 A7 2.07780 -0.00042 0.00009 -0.00017 -0.00008 2.07772 A8 2.10258 0.00021 -0.00005 0.00011 0.00006 2.10263 A9 2.10277 0.00021 -0.00005 0.00006 0.00000 2.10277 A10 2.07749 0.00040 -0.00032 0.00002 -0.00029 2.07719 A11 2.11961 -0.00051 0.00027 -0.00065 -0.00037 2.11924 A12 2.08607 0.00011 0.00005 0.00063 0.00067 2.08674 A13 2.12832 -0.00053 0.00046 -0.00051 -0.00004 2.12827 A14 2.10793 0.00034 -0.00007 0.00022 0.00015 2.10809 A15 2.04693 0.00019 -0.00038 0.00029 -0.00011 2.04682 A16 2.07686 0.00068 -0.00037 0.00121 0.00084 2.07770 A17 2.10543 -0.00049 0.00048 -0.00045 0.00010 2.10553 A18 2.09882 -0.00019 -0.00006 -0.00011 -0.00029 2.09853 A19 2.73498 0.00061 0.00300 -0.00201 0.00133 2.73631 A20 2.48960 -0.00085 -0.00401 -0.00729 -0.01055 2.47905 A21 1.82320 0.00061 -0.03877 -0.04607 -0.09538 1.72782 A22 1.77573 -0.00075 -0.03606 -0.05645 -0.09877 1.67697 A23 2.30390 0.00065 0.02079 0.03953 0.06964 2.37354 A24 2.06454 -0.00138 -0.02185 -0.05828 -0.09269 1.97185 A25 1.97461 -0.00053 -0.01714 -0.03229 -0.05349 1.92113 A26 1.92462 -0.00233 -0.03736 -0.08645 -0.13496 1.78966 A27 1.83991 0.00007 -0.03320 -0.04437 -0.08290 1.75702 A28 3.13018 -0.00083 -0.00430 -0.01525 -0.02031 3.10987 A29 2.97467 -0.00136 -0.02742 -0.06318 -0.10609 2.86858 A30 3.25875 0.00130 0.02353 0.05634 0.09191 3.35066 A31 3.27120 0.00109 0.00519 0.01393 0.01986 3.29106 D1 -0.00202 0.00009 -0.00041 -0.00049 -0.00082 -0.00284 D2 3.13348 0.00018 -0.00056 0.00000 -0.00050 3.13298 D3 -3.13726 -0.00004 -0.00020 0.00016 -0.00003 -3.13729 D4 -0.00175 0.00005 -0.00035 0.00065 0.00029 -0.00146 D5 0.00382 -0.00011 0.00027 -0.00089 -0.00065 0.00317 D6 -3.06878 -0.00024 -0.00060 -0.01180 -0.01237 -3.08115 D7 3.13927 0.00002 0.00007 -0.00151 -0.00141 3.13785 D8 0.06666 -0.00012 -0.00080 -0.01242 -0.01313 0.05354 D9 -0.00015 -0.00005 0.00045 0.00182 0.00222 0.00206 D10 3.13205 0.00017 -0.00073 0.00076 -0.00002 3.13203 D11 -3.13554 -0.00015 0.00060 0.00132 0.00189 -3.13365 D12 -0.00333 0.00008 -0.00058 0.00026 -0.00035 -0.00368 D13 0.00047 0.00004 -0.00035 -0.00178 -0.00217 -0.00170 D14 3.13607 0.00014 -0.00056 -0.00139 -0.00199 3.13408 D15 -3.13174 -0.00019 0.00083 -0.00073 0.00007 -3.13167 D16 0.00386 -0.00009 0.00062 -0.00034 0.00025 0.00411 D17 0.00137 -0.00006 0.00022 0.00041 0.00071 0.00209 D18 3.13858 0.00003 0.00014 -0.00028 -0.00017 3.13841 D19 -3.13435 -0.00015 0.00042 0.00003 0.00055 -3.13380 D20 0.00286 -0.00007 0.00034 -0.00066 -0.00034 0.00252 D21 -0.00349 0.00009 -0.00017 0.00092 0.00071 -0.00278 D22 3.06938 0.00021 0.00071 0.01178 0.01239 3.08177 D23 -3.14084 0.00001 -0.00010 0.00159 0.00156 -3.13928 D24 -0.06797 0.00013 0.00079 0.01245 0.01324 -0.05472 D25 1.29876 -0.00022 -0.02402 -0.03202 -0.05155 1.24721 D26 -1.45095 0.00036 0.01171 0.04139 0.04930 -1.40166 D27 -1.77297 -0.00039 -0.02488 -0.04312 -0.06345 -1.83642 D28 1.76050 0.00019 0.01085 0.03029 0.03740 1.79789 D29 2.74230 -0.00088 -0.02115 -0.02143 -0.03388 2.70842 D30 -2.59273 0.00012 0.04117 0.03440 0.07203 -2.52071 D31 -0.20763 -0.00120 -0.02401 -0.06188 -0.08982 -0.29745 D32 1.40649 0.00037 0.10527 0.12497 0.20629 1.61278 D33 -1.37839 -0.00077 -0.11035 -0.13661 -0.22487 -1.60326 Item Value Threshold Converged? Maximum Force 0.007653 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.401753 0.001800 NO RMS Displacement 0.082899 0.001200 NO Predicted change in Energy=-1.426261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 20:06:29 2008, MaxMem= 62914560 cpu: 4.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597618 -0.691041 -0.799355 2 6 0 0.742640 -0.910864 0.576171 3 6 0 1.707424 -0.171172 1.288392 4 6 0 2.495970 0.769427 0.596559 5 6 0 2.298943 0.940016 -0.779494 6 7 0 1.362332 0.222401 -1.470651 7 1 0 1.833821 -0.316132 2.356900 8 1 0 -0.138964 -1.241704 -1.375346 9 1 0 0.109789 -1.639537 1.071408 10 1 0 3.245058 1.364592 1.107767 11 1 0 2.888173 1.658486 -1.340078 12 47 0 1.016358 0.621016 -3.642995 13 47 0 -0.323814 1.596742 -5.895453 14 47 0 1.624871 -0.507885 -6.453890 15 47 0 1.889971 1.850938 -7.653631 16 47 0 1.897374 -1.058456 -9.223814 17 47 0 3.583137 -2.492705 -7.623163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400508 0.000000 3 C 2.420871 1.408975 0.000000 4 C 2.772234 2.428572 1.408959 0.000000 5 C 2.356957 2.772303 2.420906 1.400514 0.000000 6 N 1.367407 2.420287 2.808257 2.420275 1.367447 7 H 3.410381 2.171493 1.085679 2.171562 3.410457 8 H 1.085149 2.166818 3.413310 3.856933 3.325407 9 H 2.153457 1.084769 2.180737 3.423806 3.856465 10 H 3.856381 3.423798 2.180715 1.084753 2.153405 11 H 3.325553 3.857056 3.413309 2.166752 1.085194 12 Ag 3.159608 4.496992 5.042193 4.492782 3.153795 13 Ag 5.661555 7.021918 7.671967 7.126138 5.786466 14 Ag 5.750005 7.096652 7.750040 7.217975 5.894876 15 Ag 7.423809 8.756344 9.169625 8.342813 6.946280 16 Ag 8.532049 9.868885 10.551295 10.006957 8.686869 17 Ag 7.663137 8.820415 9.398065 8.909953 7.763282 6 7 8 9 10 6 N 0.000000 7 H 3.893902 0.000000 8 H 2.099184 4.321832 0.000000 9 H 3.390832 2.525109 2.491336 0.000000 10 H 3.390796 2.525224 4.940671 4.342352 0.000000 11 H 2.099424 4.321855 4.192362 4.940814 2.491122 12 Ag 2.235546 6.127417 3.153842 5.306370 5.299976 13 Ag 4.930595 8.741614 5.340628 7.694067 7.863576 14 Ag 5.043303 8.815353 5.425975 7.759267 7.956747 15 Ag 6.415588 10.242562 7.286828 9.564453 8.878901 16 Ag 7.876445 11.604655 8.110406 10.465405 10.697148 17 Ag 7.082173 10.363361 7.379312 9.401469 9.551030 11 12 13 14 15 11 H 0.000000 12 Ag 3.143797 0.000000 13 Ag 5.574236 2.796725 0.000000 14 Ag 5.695627 3.089634 2.922102 0.000000 15 Ag 6.394872 4.284987 2.838424 2.659643 0.000000 16 Ag 8.397425 5.894265 4.802264 2.837228 3.306070 17 Ag 7.562574 5.667923 5.913783 3.023494 4.662078 16 17 16 Ag 0.000000 17 Ag 2.731474 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2321577 0.0880018 0.0696547 Leave Link 202 at Fri May 23 20:06:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1427.0851143807 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 20:06:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3644 LenP2D= 15389. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200736 NUsed= 205658 NTot= 205674 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 20:06:50 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 20:06:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8839.06337227373 Leave Link 401 at Fri May 23 20:07:25 2008, MaxMem= 62914560 cpu: 34.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205657 words used for storage of precomputed grid. IEnd= 365512 IEndB= 365512 NGot= 62914560 MDV= 62609161 LenX= 62609161 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50932189773 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50932189773 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 8.19D-04 BMatP= 8.19D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.52D-04 MaxDP=1.45D-02 OVMax= 1.53D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.52D-04 CP: 1.00D+00 E= -1122.51194351830 Delta-E= -0.002621620564 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51194351830 IErMin= 2 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 8.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.224D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.102D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=4.61D-03 DE=-2.62D-03 OVMax= 8.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 1.06D+00 E= -1122.51193403818 Delta-E= 0.000009480118 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.51194351830 IErMin= 2 ErrMin= 2.54D-04 ErrMax= 3.68D-04 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 2.50D-05 IDIUse=3 WtCom= 3.43D-01 WtEn= 6.57D-01 Coeff-Com: -0.379D-01 0.618D+00 0.420D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.130D-01 0.567D+00 0.446D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=2.86D-03 DE= 9.48D-06 OVMax= 5.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 1.07D+00 5.30D-01 E= -1122.51200598586 Delta-E= -0.000071947680 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51200598586 IErMin= 4 ErrMin= 6.93D-05 ErrMax= 6.93D-05 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.187D+00 0.224D+00 0.604D+00 Coeff: -0.153D-01 0.187D+00 0.224D+00 0.604D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.81D-04 DE=-7.19D-05 OVMax= 5.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.27D-06 CP: 1.00D+00 1.07D+00 5.79D-01 8.72D-01 E= -1122.51200850042 Delta-E= -0.000002514564 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51200850042 IErMin= 5 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.529D-02 0.560D-01 0.292D+00 0.649D+00 Coeff: -0.212D-02 0.529D-02 0.560D-01 0.292D+00 0.649D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=9.62D-05 DE=-2.51D-06 OVMax= 2.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.07D+00 5.80D-01 8.95D-01 8.27D-01 E= -1122.51200865678 Delta-E= -0.000000156354 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51200865678 IErMin= 6 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04-0.121D-01 0.177D-01 0.126D+00 0.403D+00 0.465D+00 Coeff: -0.743D-04-0.121D-01 0.177D-01 0.126D+00 0.403D+00 0.465D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=5.64D-05 DE=-1.56D-07 OVMax= 8.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.07D+00 5.84D-01 8.97D-01 8.34D-01 CP: 7.46D-01 E= -1122.51200870036 Delta-E= -0.000000043583 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51200870036 IErMin= 7 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.848D-02 0.301D-02 0.355D-01 0.161D+00 0.290D+00 Coeff-Com: 0.519D+00 Coeff: 0.246D-03-0.848D-02 0.301D-02 0.355D-01 0.161D+00 0.290D+00 Coeff: 0.519D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=1.75D-05 DE=-4.36D-08 OVMax= 3.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.07D+00 5.87D-01 8.97D-01 8.36D-01 CP: 7.58D-01 8.46D-01 E= -1122.51200870491 Delta-E= -0.000000004547 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51200870491 IErMin= 8 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.305D-02-0.934D-03 0.201D-02 0.287D-01 0.894D-01 Coeff-Com: 0.298D+00 0.585D+00 Coeff: 0.150D-03-0.305D-02-0.934D-03 0.201D-02 0.287D-01 0.894D-01 Coeff: 0.298D+00 0.585D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.03D-06 DE=-4.55D-09 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.07D+00 5.87D-01 9.00D-01 8.39D-01 CP: 7.70D-01 8.51D-01 7.76D-01 E= -1122.51200870597 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51200870597 IErMin= 9 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 4.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-04-0.811D-03-0.639D-03-0.128D-02 0.135D-02 0.184D-01 Coeff-Com: 0.101D+00 0.311D+00 0.571D+00 Coeff: 0.538D-04-0.811D-03-0.639D-03-0.128D-02 0.135D-02 0.184D-01 Coeff: 0.101D+00 0.311D+00 0.571D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=1.86D-06 DE=-1.07D-09 OVMax= 6.50D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.07D+00 5.87D-01 9.00D-01 8.42D-01 CP: 7.74D-01 8.61D-01 8.03D-01 8.25D-01 E= -1122.51200870676 Delta-E= -0.000000000790 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51200870676 IErMin=10 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05 0.479D-04-0.108D-03-0.727D-03-0.284D-02-0.447D-02 Coeff-Com: 0.174D-02 0.544D-01 0.228D+00 0.724D+00 Coeff: 0.294D-05 0.479D-04-0.108D-03-0.727D-03-0.284D-02-0.447D-02 Coeff: 0.174D-02 0.544D-01 0.228D+00 0.724D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=5.51D-07 DE=-7.90D-10 OVMax= 2.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.07D+00 5.87D-01 9.00D-01 8.42D-01 CP: 7.76D-01 8.67D-01 8.20D-01 8.50D-01 9.25D-01 E= -1122.51200870530 Delta-E= 0.000000001463 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51200870676 IErMin=11 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.915D-04 0.173D-05-0.219D-03-0.154D-02-0.413D-02 Coeff-Com: -0.819D-02-0.592D-03 0.665D-01 0.304D+00 0.644D+00 Coeff: -0.295D-05 0.915D-04 0.173D-05-0.219D-03-0.154D-02-0.413D-02 Coeff: -0.819D-02-0.592D-03 0.665D-01 0.304D+00 0.644D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=1.47D-07 DE= 1.46D-09 OVMax= 3.60D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.01D-09 CP: 1.00D+00 1.07D+00 5.87D-01 9.00D-01 8.42D-01 CP: 7.76D-01 8.69D-01 8.25D-01 8.70D-01 9.57D-01 CP: 9.18D-01 E= -1122.51200870436 Delta-E= 0.000000000945 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.51200870676 IErMin=12 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-05 0.491D-04 0.173D-04-0.289D-04-0.572D-03-0.207D-02 Coeff-Com: -0.555D-02-0.751D-02 0.144D-01 0.985D-01 0.376D+00 0.526D+00 Coeff: -0.214D-05 0.491D-04 0.173D-04-0.289D-04-0.572D-03-0.207D-02 Coeff: -0.555D-02-0.751D-02 0.144D-01 0.985D-01 0.376D+00 0.526D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=5.81D-08 DE= 9.45D-10 OVMax= 1.49D-07 SCF Done: E(RB+HF-LYP) = -1122.51200870 A.U. after 12 cycles Convg = 0.2417D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708201600936D+02 PE=-5.270251091789D+03 EE= 2.149833808611D+03 Leave Link 502 at Fri May 23 20:17:02 2008, MaxMem= 62914560 cpu: 574.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3644 LenP2D= 15389. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 20:17:29 2008, MaxMem= 62914560 cpu: 25.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 20:17:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 20:20:01 2008, MaxMem= 62914560 cpu: 150.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.44423228D+00 4.29865151D-02-2.05303208D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014994 -0.000117893 -0.001849552 2 6 0.000975222 0.000541893 0.000568441 3 6 -0.000543890 0.000573415 0.000357173 4 6 -0.000609201 -0.000917532 0.000590382 5 6 0.000277724 0.000880817 -0.001797725 6 7 -0.000530185 0.000705048 -0.004756797 7 1 0.000249417 -0.000246331 0.000020630 8 1 0.000240344 0.000209094 0.000212346 9 1 0.000224878 -0.000088413 0.000167854 10 1 0.000073823 -0.000206671 0.000173629 11 1 -0.000231644 -0.000191085 0.000209370 12 47 0.001632566 0.000202367 0.002550719 13 47 0.001628348 -0.001063559 0.000202207 14 47 -0.001075391 -0.009136417 0.002520949 15 47 0.000183528 0.005966595 -0.000669667 16 47 0.001377520 -0.000711704 0.001146661 17 47 -0.002858066 0.003600378 0.000353379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009136417 RMS 0.001987631 Leave Link 716 at Fri May 23 20:20:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006219719 RMS 0.001099991 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.33D+00 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00266 0.00449 0.01557 0.01987 Eigenvalues --- 0.01997 0.02016 0.02017 0.02055 0.02066 Eigenvalues --- 0.02113 0.02145 0.02325 0.05048 0.06648 Eigenvalues --- 0.06808 0.07243 0.08386 0.08724 0.09445 Eigenvalues --- 0.10829 0.12504 0.15279 0.15999 0.16000 Eigenvalues --- 0.16000 0.16048 0.16427 0.20636 0.22001 Eigenvalues --- 0.22091 0.24742 0.24919 0.24962 0.35285 Eigenvalues --- 0.35398 0.35404 0.35405 0.35419 0.41167 Eigenvalues --- 0.41937 0.44542 0.45742 0.51559 0.52549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56738407D-03. Quartic linear search produced a step of 1.43068. Iteration 1 RMS(Cart)= 0.01052568 RMS(Int)= 0.06936847 Iteration 2 RMS(Cart)= 0.00267466 RMS(Int)= 0.06761770 Iteration 3 RMS(Cart)= 0.00250219 RMS(Int)= 0.06598978 Iteration 4 RMS(Cart)= 0.00234805 RMS(Int)= 0.06447088 Iteration 5 RMS(Cart)= 0.00220954 RMS(Int)= 0.06304932 Iteration 6 RMS(Cart)= 0.00208447 RMS(Int)= 0.06171511 Iteration 7 RMS(Cart)= 0.00197102 RMS(Int)= 0.06045967 Iteration 8 RMS(Cart)= 0.00186771 RMS(Int)= 0.05927557 Iteration 9 RMS(Cart)= 0.00177327 RMS(Int)= 0.05815634 Iteration 10 RMS(Cart)= 0.00168666 RMS(Int)= 0.05709632 Iteration 11 RMS(Cart)= 0.00160697 RMS(Int)= 0.05609051 Iteration 12 RMS(Cart)= 0.00153290 RMS(Int)= 0.05513476 Iteration 13 RMS(Cart)= 0.00145353 RMS(Int)= 0.05423030 Iteration 14 RMS(Cart)= 0.00138074 RMS(Int)= 0.05337279 Iteration 15 RMS(Cart)= 0.00131376 RMS(Int)= 0.05255839 Iteration 16 RMS(Cart)= 0.00125197 RMS(Int)= 0.05178369 Iteration 17 RMS(Cart)= 0.00119481 RMS(Int)= 0.05104564 Iteration 18 RMS(Cart)= 0.00113749 RMS(Int)= 0.05034409 Iteration 19 RMS(Cart)= 0.00108022 RMS(Int)= 0.04967879 Iteration 20 RMS(Cart)= 0.00102758 RMS(Int)= 0.04904676 Iteration 21 RMS(Cart)= 0.00097905 RMS(Int)= 0.04844534 Iteration 22 RMS(Cart)= 0.00093420 RMS(Int)= 0.04787219 Iteration 23 RMS(Cart)= 0.00089264 RMS(Int)= 0.04732520 Iteration 24 RMS(Cart)= 0.00085403 RMS(Int)= 0.04680247 Iteration 25 RMS(Cart)= 0.00081809 RMS(Int)= 0.04630232 Iteration 26 RMS(Cart)= 0.00078456 RMS(Int)= 0.04582319 Iteration 27 RMS(Cart)= 0.00075322 RMS(Int)= 0.04536370 Iteration 28 RMS(Cart)= 0.00072385 RMS(Int)= 0.04492258 Iteration 29 RMS(Cart)= 0.00069629 RMS(Int)= 0.04449870 Iteration 30 RMS(Cart)= 0.00067037 RMS(Int)= 0.04409100 Iteration 31 RMS(Cart)= 0.00064594 RMS(Int)= 0.04369855 Iteration 32 RMS(Cart)= 0.00062288 RMS(Int)= 0.04332049 Iteration 33 RMS(Cart)= 0.00060105 RMS(Int)= 0.04295602 Iteration 34 RMS(Cart)= 0.00058034 RMS(Int)= 0.04260447 Iteration 35 RMS(Cart)= 0.00056060 RMS(Int)= 0.04226523 Iteration 36 RMS(Cart)= 0.00054166 RMS(Int)= 0.04193785 Iteration 37 RMS(Cart)= 0.00052322 RMS(Int)= 0.04162223 Iteration 38 RMS(Cart)= 0.00050422 RMS(Int)= 0.34165509 Iteration 39 RMS(Cart)= 0.06001890 RMS(Int)= 0.34010325 Iteration 40 RMS(Cart)= 0.00629865 RMS(Int)= 0.32092817 Iteration 41 RMS(Cart)= 0.00590369 RMS(Int)= 0.30002258 Iteration 42 RMS(Cart)= 0.00660849 RMS(Int)= 0.27918684 Iteration 43 RMS(Cart)= 0.00747518 RMS(Int)= 0.25871431 Iteration 44 RMS(Cart)= 0.00827737 RMS(Int)= 0.23878974 Iteration 45 RMS(Cart)= 0.00837190 RMS(Int)= 0.22031758 Iteration 46 RMS(Cart)= 0.00639426 RMS(Int)= 0.20734501 Iteration 47 RMS(Cart)= 0.00230262 RMS(Int)= 0.20356898 Iteration 48 RMS(Cart)= 0.00133685 RMS(Int)= 0.20145435 Iteration 49 RMS(Cart)= 0.00112976 RMS(Int)= 0.19965649 Iteration 50 RMS(Cart)= 0.00104351 RMS(Int)= 0.19797473 Iteration 51 RMS(Cart)= 0.00099708 RMS(Int)= 0.19634286 Iteration 52 RMS(Cart)= 0.00096887 RMS(Int)= 0.19472887 Iteration 53 RMS(Cart)= 0.00095087 RMS(Int)= 0.19311191 Iteration 54 RMS(Cart)= 0.00093955 RMS(Int)= 0.19147368 Iteration 55 RMS(Cart)= 0.00093324 RMS(Int)= 0.18979256 Iteration 56 RMS(Cart)= 0.00093136 RMS(Int)= 0.18803496 Iteration 57 RMS(Cart)= 0.00093421 RMS(Int)= 0.18613274 Iteration 58 RMS(Cart)= 0.00094363 RMS(Int)= 0.18388892 Iteration 59 RMS(Cart)= 0.00096613 RMS(Int)= 0.17997452 Iteration 60 RMS(Cart)= 0.00104972 RMS(Int)= 0.16201508 Iteration 61 RMS(Cart)= 0.00013493 RMS(Int)= 0.16010296 Iteration 62 RMS(Cart)= 0.00019855 RMS(Int)= 0.15705837 Iteration 63 RMS(Cart)= 0.00031287 RMS(Int)= 0.18468278 Iteration 64 RMS(Cart)= 0.00085093 RMS(Int)= 0.15836468 Iteration 65 RMS(Cart)= 0.00029063 RMS(Int)= 0.15596412 Iteration 66 RMS(Cart)= 0.00037441 RMS(Int)= 0.13249839 Iteration 67 RMS(Cart)= 0.00000000 RMS(Int)= 0.13249839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64658 0.00095 0.00187 0.00120 0.00273 2.64931 R2 2.58403 -0.00034 -0.00305 0.00077 -0.00227 2.58176 R3 2.05063 -0.00038 -0.00019 -0.00110 -0.00126 2.04938 R4 2.66258 -0.00054 -0.00061 -0.00093 -0.00176 2.66082 R5 2.04992 0.00001 0.00011 0.00002 0.00017 2.05009 R6 2.66255 -0.00056 -0.00059 -0.00111 -0.00149 2.66106 R7 2.05164 0.00008 0.00006 0.00014 0.00021 2.05185 R8 2.64659 0.00097 0.00170 0.00118 0.00324 2.64983 R9 2.04989 0.00002 0.00010 0.00009 0.00015 2.05004 R10 2.58410 -0.00029 -0.00330 0.00093 -0.00233 2.58177 R11 2.05072 -0.00036 -0.00039 -0.00093 -0.00136 2.04937 R12 4.22457 -0.00622 0.02711 -0.08189 -0.03921 4.18536 R13 5.28504 -0.00163 0.00066 -0.03750 -0.00412 5.28092 R14 5.83856 -0.00221 -0.01466 -0.06133 -0.10428 5.73428 R15 5.52197 -0.00042 -0.02885 0.00235 -0.05242 5.46955 R16 5.36384 -0.00070 0.01512 -0.04517 -0.01226 5.35159 R17 5.02600 0.00461 0.08318 0.08553 0.12874 5.15473 R18 5.36158 -0.00139 -0.10142 0.00271 -0.11885 5.24274 R19 5.71358 -0.00372 -0.07459 -0.08479 -0.14149 5.57209 R20 6.24757 0.00178 0.18707 0.00117 0.23134 6.47891 R21 5.16174 -0.00121 0.04391 -0.04509 -0.01941 5.14232 A1 2.12835 -0.00056 -0.00015 -0.00265 -0.00240 2.12595 A2 2.10827 0.00028 0.00026 0.00072 0.00083 2.10909 A3 2.04655 0.00029 -0.00011 0.00195 0.00159 2.04814 A4 2.07713 0.00045 -0.00045 0.00216 0.00156 2.07869 A5 2.08681 0.00001 0.00091 0.00018 0.00107 2.08788 A6 2.11923 -0.00045 -0.00045 -0.00233 -0.00262 2.11661 A7 2.07772 -0.00028 -0.00011 -0.00113 -0.00127 2.07646 A8 2.10263 0.00015 0.00008 0.00073 0.00068 2.10331 A9 2.10277 0.00014 0.00001 0.00054 0.00064 2.10341 A10 2.07719 0.00042 -0.00042 0.00183 0.00157 2.07876 A11 2.11924 -0.00045 -0.00053 -0.00210 -0.00281 2.11643 A12 2.08674 0.00002 0.00095 0.00029 0.00125 2.08799 A13 2.12827 -0.00056 -0.00006 -0.00229 -0.00270 2.12557 A14 2.10809 0.00026 0.00022 0.00044 0.00078 2.10886 A15 2.04682 0.00029 -0.00016 0.00186 0.00192 2.04874 A16 2.07770 0.00054 0.00121 0.00209 0.00324 2.08094 A17 2.10553 -0.00037 0.00014 -0.00114 -0.00307 2.10245 A18 2.09853 -0.00016 -0.00042 -0.00093 0.00056 2.09909 A19 2.73631 0.00034 0.00190 -0.01007 0.04040 2.77671 A20 2.47905 -0.00073 -0.01509 -0.01035 -0.06950 2.40955 A21 1.72782 0.00021 -0.13646 0.02120 -0.11726 1.61056 A22 1.67697 -0.00070 -0.14131 -0.00027 -0.11765 1.55932 A23 2.37354 0.00057 0.09963 0.00495 0.05914 2.43268 A24 1.97185 -0.00083 -0.13261 -0.00414 -0.10803 1.86382 A25 1.92113 -0.00030 -0.07652 0.00640 -0.07528 1.84585 A26 1.78966 -0.00137 -0.19308 0.00674 -0.17051 1.61916 A27 1.75702 -0.00027 -0.11860 0.01312 -0.11410 1.64292 A28 3.10987 -0.00065 -0.02906 -0.00546 -0.06545 3.04442 A29 2.86858 -0.00104 -0.15178 -0.00824 -0.14709 2.72149 A30 3.35066 0.00090 0.13150 0.00711 0.09713 3.44779 A31 3.29106 0.00060 0.02842 0.00112 1.23582 4.52688 D1 -0.00284 0.00012 -0.00117 0.00522 0.00392 0.00108 D2 3.13298 0.00019 -0.00072 0.00738 0.00657 3.13955 D3 -3.13729 -0.00001 -0.00005 0.00117 0.00109 -3.13620 D4 -0.00146 0.00006 0.00041 0.00332 0.00373 0.00227 D5 0.00317 -0.00010 -0.00093 -0.00331 -0.00418 -0.00101 D6 -3.08115 -0.00015 -0.01769 -0.00363 -0.02139 -3.10254 D7 3.13785 0.00003 -0.00202 0.00060 -0.00145 3.13641 D8 0.05354 -0.00003 -0.01878 0.00029 -0.01865 0.03488 D9 0.00206 -0.00011 0.00318 -0.00633 -0.00309 -0.00103 D10 3.13203 0.00018 -0.00003 0.00810 0.00814 3.14017 D11 -3.13365 -0.00019 0.00271 -0.00853 -0.00580 -3.13944 D12 -0.00368 0.00011 -0.00050 0.00589 0.00543 0.00175 D13 -0.00170 0.00009 -0.00310 0.00569 0.00265 0.00094 D14 3.13408 0.00018 -0.00285 0.00835 0.00555 3.13963 D15 -3.13167 -0.00020 0.00010 -0.00873 -0.00859 -3.14026 D16 0.00411 -0.00012 0.00035 -0.00608 -0.00568 -0.00157 D17 0.00209 -0.00007 0.00102 -0.00390 -0.00299 -0.00090 D18 3.13841 0.00001 -0.00024 -0.00109 -0.00130 3.13711 D19 -3.13380 -0.00016 0.00078 -0.00650 -0.00583 -3.13963 D20 0.00252 -0.00008 -0.00048 -0.00368 -0.00414 -0.00162 D21 -0.00278 0.00007 0.00101 0.00264 0.00371 0.00093 D22 3.08177 0.00012 0.01772 0.00294 0.02076 3.10253 D23 -3.13928 0.00000 0.00223 -0.00008 0.00207 -3.13720 D24 -0.05472 0.00004 0.01894 0.00023 0.01913 -0.03560 D25 1.24721 -0.00024 -0.07375 -0.03218 -0.09595 1.15127 D26 -1.40166 0.00032 0.07053 0.03212 0.09174 -1.30992 D27 -1.83642 -0.00032 -0.09078 -0.03260 -0.11342 -1.94984 D28 1.79789 0.00024 0.05350 0.03170 0.07426 1.87216 D29 2.70842 -0.00039 -0.04848 0.04134 0.04820 2.75662 D30 -2.52071 -0.00013 0.10305 -0.05781 0.05891 -2.46179 D31 -0.29745 -0.00109 -0.12851 -0.04265 -0.17783 -0.47529 D32 1.61278 0.00002 0.29514 -0.03484 0.15645 1.76922 D33 -1.60326 -0.00034 -0.32172 0.04095 -0.21711 -1.82038 Item Value Threshold Converged? Maximum Force 0.006220 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.521396 0.001800 NO RMS Displacement 0.111163 0.001200 NO Predicted change in Energy=-1.808874D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 20:20:21 2008, MaxMem= 62914560 cpu: 18.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604946 -0.676803 -0.860196 2 6 0 0.769962 -0.933047 0.508228 3 6 0 1.723833 -0.193421 1.233261 4 6 0 2.485359 0.781888 0.561101 5 6 0 2.271530 0.989274 -0.809125 6 7 0 1.345154 0.270041 -1.509886 7 1 0 1.869651 -0.372109 2.294274 8 1 0 -0.124879 -1.226206 -1.444678 9 1 0 0.161685 -1.691901 0.988919 10 1 0 3.228955 1.374244 1.083634 11 1 0 2.839312 1.735857 -1.353485 12 47 0 0.996550 0.689816 -3.656416 13 47 0 -0.321720 1.537178 -5.970203 14 47 0 1.586145 -0.608600 -6.334918 15 47 0 2.114915 1.855885 -7.377720 16 47 0 1.722428 -1.104994 -9.061080 17 47 0 3.556879 -2.432980 -7.552380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401954 0.000000 3 C 2.422423 1.408045 0.000000 4 C 2.771970 2.426187 1.408172 0.000000 5 C 2.357101 2.772263 2.422826 1.402231 0.000000 6 N 1.366206 2.418894 2.807677 2.418893 1.366212 7 H 3.412184 2.171158 1.085790 2.171334 3.412618 8 H 1.084484 2.168069 3.414050 3.856026 3.324914 9 H 2.155488 1.084862 2.178406 3.420836 3.856567 10 H 3.856254 3.420721 2.178384 1.084832 2.155783 11 H 3.325156 3.856324 3.414333 2.168175 1.084477 12 Ag 3.136853 4.475409 5.021752 4.473531 3.134057 13 Ag 5.645581 7.018820 7.685646 7.148992 5.801885 14 Ag 5.562372 6.899280 7.580809 7.092046 5.792869 15 Ag 7.153505 8.472025 8.860113 8.019700 6.627366 16 Ag 8.287739 9.618130 10.334623 9.835078 8.531250 17 Ag 7.522193 8.659683 9.250037 8.792731 7.670425 6 7 8 9 10 6 N 0.000000 7 H 3.893467 0.000000 8 H 2.098572 4.322892 0.000000 9 H 3.390257 2.522489 2.494270 0.000000 10 H 3.390327 2.522520 4.939929 4.338014 0.000000 11 H 2.098949 4.323183 4.191487 4.940250 2.494420 12 Ag 2.214797 6.107430 3.133772 5.286654 5.283952 13 Ag 4.927325 8.760654 5.306167 7.687002 7.898762 14 Ag 4.910297 8.637086 5.217613 7.539311 7.852732 15 Ag 6.126900 9.928322 7.051025 9.295297 8.547957 16 Ag 7.684633 11.379933 7.838164 10.187387 10.551373 17 Ag 6.979239 10.200516 7.232957 9.221189 9.443687 11 12 13 14 15 11 H 0.000000 12 Ag 3.129452 0.000000 13 Ag 5.598721 2.794542 0.000000 14 Ag 5.646378 3.034448 2.894362 0.000000 15 Ag 6.068819 4.056915 2.831938 2.727768 0.000000 16 Ag 8.290048 5.740961 4.551169 2.774336 3.428491 17 Ag 7.504692 5.611209 5.771392 2.948621 4.528148 16 17 16 Ag 0.000000 17 Ag 2.721201 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2337705 0.0912037 0.0735829 Leave Link 202 at Fri May 23 20:20:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1443.0020937920 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 20:20:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3657 LenP2D= 15482. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 20:20:42 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 20:20:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.41947178492 Leave Link 401 at Fri May 23 20:21:18 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.50907558576 DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.50907558576 IErMin= 1 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 GapD= 0.155 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.29D-04 MaxDP=1.59D-02 OVMax= 2.36D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.29D-04 CP: 9.99D-01 E= -1122.51422924282 Delta-E= -0.005153657062 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51422924282 IErMin= 2 ErrMin= 4.93D-04 ErrMax= 4.93D-04 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 Coeff-Com: -0.534D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D-02 0.101D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=5.32D-03 DE=-5.15D-03 OVMax= 1.23D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 1.05D+00 E= -1122.51416239393 Delta-E= 0.000066848884 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.51422924282 IErMin= 2 ErrMin= 4.93D-04 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 8.28D-05 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: -0.429D-01 0.635D+00 0.408D+00 Coeff-En: 0.000D+00 0.593D+00 0.407D+00 Coeff: -0.102D-01 0.603D+00 0.407D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=3.25D-03 DE= 6.68D-05 OVMax= 6.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.49D-05 CP: 1.00D+00 1.07D+00 5.36D-01 E= -1122.51437893606 Delta-E= -0.000216542130 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51437893606 IErMin= 4 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 8.28D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.250D-01 0.293D+00 0.261D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-01 0.292D+00 0.260D+00 0.472D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.08D-03 DE=-2.17D-04 OVMax= 1.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 1.07D+00 5.54D-01 7.94D-01 E= -1122.51439315210 Delta-E= -0.000014216036 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51439315210 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.732D-02 0.645D-01 0.826D-01 0.272D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.422D-01 0.958D+00 Coeff: -0.731D-02 0.645D-01 0.825D-01 0.272D+00 0.588D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=2.77D-04 DE=-1.42D-05 OVMax= 4.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.65D-06 CP: 1.00D+00 1.07D+00 5.67D-01 8.26D-01 7.68D-01 E= -1122.51439447405 Delta-E= -0.000001321948 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51439447405 IErMin= 6 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03-0.877D-02 0.110D-01 0.931D-01 0.332D+00 0.573D+00 Coeff: -0.426D-03-0.877D-02 0.110D-01 0.931D-01 0.332D+00 0.573D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=7.62D-05 DE=-1.32D-06 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 1.07D+00 5.67D-01 8.38D-01 8.20D-01 CP: 7.71D-01 E= -1122.51439465667 Delta-E= -0.000000182619 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51439465667 IErMin= 7 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.890D-02-0.172D-02 0.179D-01 0.943D-01 0.266D+00 Coeff-Com: 0.632D+00 Coeff: 0.355D-03-0.890D-02-0.172D-02 0.179D-01 0.943D-01 0.266D+00 Coeff: 0.632D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=3.11D-05 DE=-1.83D-07 OVMax= 7.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-07 CP: 1.00D+00 1.07D+00 5.71D-01 8.42D-01 8.15D-01 CP: 8.10D-01 8.54D-01 E= -1122.51439466955 Delta-E= -0.000000012885 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51439466955 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 9.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.376D-02-0.233D-02-0.442D-03 0.130D-01 0.709D-01 Coeff-Com: 0.328D+00 0.594D+00 Coeff: 0.233D-03-0.376D-02-0.233D-02-0.442D-03 0.130D-01 0.709D-01 Coeff: 0.328D+00 0.594D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=7.83D-06 DE=-1.29D-08 OVMax= 2.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 1.07D+00 5.71D-01 8.45D-01 8.19D-01 CP: 8.15D-01 8.76D-01 8.40D-01 E= -1122.51439467192 Delta-E= -0.000000002371 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51439467192 IErMin= 9 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.109D-02-0.939D-03-0.111D-02-0.306D-05 0.120D-01 Coeff-Com: 0.102D+00 0.314D+00 0.575D+00 Coeff: 0.822D-04-0.109D-02-0.939D-03-0.111D-02-0.306D-05 0.120D-01 Coeff: 0.102D+00 0.314D+00 0.575D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=5.16D-06 DE=-2.37D-09 OVMax= 1.52D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.07D+00 5.71D-01 8.45D-01 8.22D-01 CP: 8.16D-01 8.89D-01 8.58D-01 8.29D-01 E= -1122.51439467284 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51439467284 IErMin=10 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-05 0.732D-04-0.421D-04-0.370D-03-0.185D-02-0.428D-02 Coeff-Com: -0.774D-02 0.481D-01 0.277D+00 0.689D+00 Coeff: 0.174D-05 0.732D-04-0.421D-04-0.370D-03-0.185D-02-0.428D-02 Coeff: -0.774D-02 0.481D-01 0.277D+00 0.689D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=1.39D-06 DE=-9.22D-10 OVMax= 5.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.07D+00 5.71D-01 8.45D-01 8.21D-01 CP: 8.18D-01 8.94D-01 8.82D-01 8.67D-01 8.31D-01 E= -1122.51439467225 Delta-E= 0.000000000595 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51439467284 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-05 0.133D-03 0.468D-04-0.145D-03-0.126D-02-0.389D-02 Coeff-Com: -0.140D-01 0.527D-02 0.132D+00 0.401D+00 0.481D+00 Coeff: -0.523D-05 0.133D-03 0.468D-04-0.145D-03-0.126D-02-0.389D-02 Coeff: -0.140D-01 0.527D-02 0.132D+00 0.401D+00 0.481D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.81D-07 DE= 5.95D-10 OVMax= 7.47D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.07D+00 5.71D-01 8.45D-01 8.21D-01 CP: 8.19D-01 8.94D-01 8.87D-01 8.91D-01 8.63D-01 CP: 7.84D-01 E= -1122.51439467124 Delta-E= 0.000000001011 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.51439467284 IErMin=12 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-05 0.690D-04 0.405D-04 0.179D-05-0.362D-03-0.150D-02 Coeff-Com: -0.774D-02-0.928D-02 0.191D-01 0.864D-01 0.204D+00 0.709D+00 Coeff: -0.379D-05 0.690D-04 0.405D-04 0.179D-05-0.362D-03-0.150D-02 Coeff: -0.774D-02-0.928D-02 0.191D-01 0.864D-01 0.204D+00 0.709D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=1.62D-07 DE= 1.01D-09 OVMax= 4.24D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 3.51D-09 CP: 1.00D+00 1.07D+00 5.71D-01 8.45D-01 8.21D-01 CP: 8.19D-01 8.95D-01 8.91D-01 9.03D-01 8.71D-01 CP: 7.94D-01 9.36D-01 E= -1122.51439467096 Delta-E= 0.000000000275 Rises=F Damp=F DIIS: error= 5.46D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1122.51439467284 IErMin=13 ErrMin= 5.46D-09 ErrMax= 5.46D-09 EMaxC= 1.00D-01 BMatC= 6.86D-15 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-06 0.843D-05 0.834D-05 0.168D-04 0.130D-04-0.111D-03 Coeff-Com: -0.119D-02-0.246D-02-0.232D-02-0.138D-02 0.195D-01 0.204D+00 Coeff-Com: 0.784D+00 Coeff: -0.665D-06 0.843D-05 0.834D-05 0.168D-04 0.130D-04-0.111D-03 Coeff: -0.119D-02-0.246D-02-0.232D-02-0.138D-02 0.195D-01 0.204D+00 Coeff: 0.784D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=2.72D-08 DE= 2.75D-10 OVMax= 1.49D-07 SCF Done: E(RB+HF-LYP) = -1122.51439467 A.U. after 13 cycles Convg = 0.1195D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708176324626D+02 PE=-5.301896935992D+03 EE= 2.165562815066D+03 Leave Link 502 at Fri May 23 20:31:58 2008, MaxMem= 62914560 cpu: 637.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3657 LenP2D= 15482. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 20:32:26 2008, MaxMem= 62914560 cpu: 26.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 20:32:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 20:35:01 2008, MaxMem= 62914560 cpu: 154.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.45703492D+00 1.29860337D-01-2.02972217D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372609 -0.000688491 0.000852474 2 6 -0.000267373 -0.000007474 -0.000465946 3 6 0.000239090 -0.000052842 0.000131841 4 6 -0.000065259 0.000216992 -0.000515455 5 6 0.000664458 0.000185512 0.001104666 6 7 -0.000563739 0.000868754 -0.004373003 7 1 -0.000033449 0.000055236 -0.000017234 8 1 -0.000057551 -0.000039460 0.000021300 9 1 -0.000039092 0.000029019 -0.000036597 10 1 -0.000009708 0.000067962 -0.000055673 11 1 0.000068055 0.000074932 -0.000020654 12 47 0.001264840 0.000808818 0.000158104 13 47 0.001052106 0.000376708 0.001038253 14 47 -0.000226852 -0.004035389 0.001818180 15 47 -0.001293492 0.001723439 0.002439649 16 47 0.001634701 -0.001594752 -0.002702809 17 47 -0.001994128 0.002011036 0.000622906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373003 RMS 0.001250244 Leave Link 716 at Fri May 23 20:35:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003383478 RMS 0.000950057 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.32D-02 RLast= 1.39D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00087 0.00333 0.00456 0.01346 0.01564 Eigenvalues --- 0.01990 0.02008 0.02017 0.02040 0.02068 Eigenvalues --- 0.02115 0.02127 0.02159 0.03810 0.04989 Eigenvalues --- 0.06471 0.06905 0.07252 0.08256 0.09449 Eigenvalues --- 0.10127 0.11491 0.13788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16405 0.16789 0.19698 Eigenvalues --- 0.22002 0.22122 0.24829 0.24983 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35430 0.41160 Eigenvalues --- 0.41946 0.44543 0.45825 0.51562 0.52711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05855304D-03. Quartic linear search produced a step of 0.26854. Iteration 1 RMS(Cart)= 0.05732249 RMS(Int)= 0.06322344 Iteration 2 RMS(Cart)= 0.00419666 RMS(Int)= 0.04164939 Iteration 3 RMS(Cart)= 0.00397576 RMS(Int)= 0.02309156 Iteration 4 RMS(Cart)= 0.00431889 RMS(Int)= 0.00276970 Iteration 5 RMS(Cart)= 0.00043736 RMS(Int)= 0.00202869 Iteration 6 RMS(Cart)= 0.00002370 RMS(Int)= 0.00202855 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00202855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64931 -0.00044 0.00073 -0.00083 -0.00008 2.64923 R2 2.58176 0.00087 -0.00061 0.00172 0.00113 2.58289 R3 2.04938 0.00005 -0.00034 0.00005 -0.00028 2.04910 R4 2.66082 0.00031 -0.00047 0.00049 0.00003 2.66084 R5 2.05009 -0.00001 0.00005 0.00003 0.00008 2.05017 R6 2.66106 0.00017 -0.00040 0.00015 -0.00025 2.66081 R7 2.05185 -0.00003 0.00006 -0.00009 -0.00004 2.05181 R8 2.64983 -0.00057 0.00087 -0.00110 -0.00025 2.64958 R9 2.05004 0.00000 0.00004 0.00004 0.00008 2.05012 R10 2.58177 0.00086 -0.00063 0.00163 0.00099 2.58276 R11 2.04937 0.00009 -0.00036 0.00014 -0.00023 2.04914 R12 4.18536 -0.00308 -0.01053 -0.03865 -0.04803 4.13733 R13 5.28092 -0.00144 -0.00111 -0.02392 -0.02504 5.25588 R14 5.73428 -0.00207 -0.02801 -0.02472 -0.05345 5.68083 R15 5.46955 0.00129 -0.01408 0.01346 -0.00149 5.46806 R16 5.35159 -0.00171 -0.00329 -0.03316 -0.03593 5.31566 R17 5.15473 0.00022 0.03457 0.03003 0.06198 5.21672 R18 5.24274 0.00194 -0.03192 0.04334 0.00978 5.25251 R19 5.57209 -0.00190 -0.03800 -0.03124 -0.06895 5.50314 R20 6.47891 0.00208 0.06213 0.04888 0.11419 6.59310 R21 5.14232 -0.00142 -0.00521 -0.02294 -0.02794 5.11439 A1 2.12595 -0.00005 -0.00065 -0.00005 -0.00071 2.12524 A2 2.10909 -0.00002 0.00022 -0.00021 0.00001 2.10910 A3 2.04814 0.00007 0.00043 0.00025 0.00069 2.04883 A4 2.07869 0.00005 0.00042 0.00020 0.00062 2.07931 A5 2.08788 -0.00008 0.00029 -0.00029 0.00000 2.08788 A6 2.11661 0.00003 -0.00070 0.00009 -0.00062 2.11600 A7 2.07646 0.00012 -0.00034 0.00008 -0.00027 2.07619 A8 2.10331 -0.00006 0.00018 -0.00003 0.00015 2.10346 A9 2.10341 -0.00006 0.00017 -0.00005 0.00012 2.10353 A10 2.07876 0.00007 0.00042 0.00026 0.00068 2.07944 A11 2.11643 0.00003 -0.00076 0.00013 -0.00062 2.11581 A12 2.08799 -0.00010 0.00034 -0.00039 -0.00006 2.08793 A13 2.12557 0.00002 -0.00072 0.00011 -0.00059 2.12498 A14 2.10886 -0.00005 0.00021 -0.00023 -0.00002 2.10885 A15 2.04874 0.00003 0.00052 0.00011 0.00061 2.04935 A16 2.08094 -0.00020 0.00087 -0.00060 0.00027 2.08121 A17 2.10245 -0.00001 -0.00083 -0.00049 -0.00123 2.10122 A18 2.09909 0.00020 0.00015 0.00099 0.00102 2.10011 A19 2.77671 0.00071 0.01085 0.00816 0.01897 2.79567 A20 2.40955 -0.00145 -0.01866 -0.02506 -0.04449 2.36506 A21 1.61056 -0.00214 -0.03149 -0.01650 -0.04706 1.56350 A22 1.55932 -0.00228 -0.03159 -0.02687 -0.05628 1.50304 A23 2.43268 -0.00144 0.01588 -0.00845 0.00633 2.43901 A24 1.86382 0.00123 -0.02901 0.00920 -0.02228 1.84154 A25 1.84585 0.00060 -0.02021 0.00439 -0.01690 1.82895 A26 1.61916 0.00149 -0.04579 0.01446 -0.03229 1.58686 A27 1.64292 -0.00005 -0.03064 -0.00308 -0.03459 1.60833 A28 3.04442 -0.00135 -0.01758 -0.01653 -0.03471 3.00972 A29 2.72149 0.00105 -0.03950 -0.00237 -0.04537 2.67612 A30 3.44779 -0.00338 0.02608 -0.02585 -0.01176 3.43603 A31 4.52688 0.00000 0.33187 0.27823 0.61034 5.13722 D1 0.00108 -0.00004 0.00105 -0.00211 -0.00102 0.00006 D2 3.13955 -0.00005 0.00176 -0.00258 -0.00078 3.13877 D3 -3.13620 0.00002 0.00029 0.00059 0.00088 -3.13532 D4 0.00227 0.00001 0.00100 0.00013 0.00112 0.00339 D5 -0.00101 0.00003 -0.00112 0.00074 -0.00040 -0.00141 D6 -3.10254 0.00006 -0.00574 0.00364 -0.00211 -3.10465 D7 3.13641 -0.00003 -0.00039 -0.00187 -0.00224 3.13417 D8 0.03488 0.00001 -0.00501 0.00103 -0.00395 0.03093 D9 -0.00103 0.00004 -0.00083 0.00313 0.00229 0.00126 D10 3.14017 -0.00002 0.00219 -0.00184 0.00033 3.14050 D11 -3.13944 0.00005 -0.00156 0.00361 0.00204 -3.13740 D12 0.00175 -0.00001 0.00146 -0.00137 0.00008 0.00184 D13 0.00094 -0.00003 0.00071 -0.00286 -0.00217 -0.00122 D14 3.13963 -0.00004 0.00149 -0.00330 -0.00183 3.13780 D15 -3.14026 0.00003 -0.00231 0.00211 -0.00021 -3.14046 D16 -0.00157 0.00002 -0.00153 0.00167 0.00013 -0.00144 D17 -0.00090 0.00002 -0.00080 0.00154 0.00078 -0.00013 D18 3.13711 -0.00001 -0.00035 -0.00001 -0.00036 3.13674 D19 -3.13963 0.00003 -0.00157 0.00198 0.00044 -3.13919 D20 -0.00162 0.00000 -0.00111 0.00042 -0.00070 -0.00232 D21 0.00093 -0.00001 0.00100 -0.00046 0.00052 0.00145 D22 3.10253 -0.00006 0.00557 -0.00339 0.00218 3.10471 D23 -3.13720 0.00001 0.00056 0.00105 0.00162 -3.13558 D24 -0.03560 -0.00004 0.00514 -0.00188 0.00328 -0.03232 D25 1.15127 -0.00053 -0.02577 -0.05548 -0.07981 1.07146 D26 -1.30992 0.00027 0.02464 -0.00277 0.02072 -1.28920 D27 -1.94984 -0.00048 -0.03046 -0.05251 -0.08152 -2.03136 D28 1.87216 0.00032 0.01994 0.00019 0.01901 1.89116 D29 2.75662 -0.00003 0.01294 0.03110 0.05110 2.80771 D30 -2.46179 0.00140 0.01582 -0.00551 0.01139 -2.45040 D31 -0.47529 -0.00125 -0.04776 -0.03677 -0.08298 -0.55827 D32 1.76922 0.00043 0.04201 0.00364 0.03628 1.80551 D33 -1.82038 0.00169 -0.05830 0.02127 -0.03455 -1.85493 Item Value Threshold Converged? Maximum Force 0.003383 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.256114 0.001800 NO RMS Displacement 0.052634 0.001200 NO Predicted change in Energy=-5.940473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 20:35:11 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598640 -0.662956 -0.894640 2 6 0 0.776586 -0.936617 0.468741 3 6 0 1.739699 -0.209230 1.193965 4 6 0 2.495604 0.774081 0.527424 5 6 0 2.269673 1.000106 -0.837768 6 7 0 1.335113 0.291163 -1.539168 7 1 0 1.895450 -0.402048 2.251065 8 1 0 -0.139115 -1.202314 -1.478242 9 1 0 0.171009 -1.699802 0.946066 10 1 0 3.244746 1.358502 1.051060 11 1 0 2.833005 1.753604 -1.376959 12 47 0 0.972310 0.729767 -3.653263 13 47 0 -0.343513 1.515925 -5.974070 14 47 0 1.554168 -0.649656 -6.260111 15 47 0 2.143363 1.862137 -7.242190 16 47 0 1.730428 -1.127559 -8.992549 17 47 0 3.553539 -2.400981 -7.450033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401914 0.000000 3 C 2.422840 1.408058 0.000000 4 C 2.772330 2.425893 1.408038 0.000000 5 C 2.358254 2.772575 2.423077 1.402098 0.000000 6 N 1.366804 2.418904 2.807864 2.418833 1.366735 7 H 3.412514 2.171244 1.085770 2.171268 3.412765 8 H 1.084334 2.167913 3.414213 3.856239 3.326127 9 H 2.155485 1.084903 2.178084 3.420396 3.856937 10 H 3.856672 3.420304 2.177928 1.084876 2.155664 11 H 3.326377 3.856521 3.414335 2.167943 1.084357 12 Ag 3.112765 4.450400 4.996621 4.449778 3.111791 13 Ag 5.606763 6.984225 7.661375 7.133046 5.785881 14 Ag 5.449908 6.779707 7.469381 6.998854 5.712746 15 Ag 7.003832 8.316223 8.696104 7.853333 6.463410 16 Ag 8.189807 9.511166 10.227829 9.738152 8.445010 17 Ag 7.397657 8.518381 9.100137 8.651015 7.545710 6 7 8 9 10 6 N 0.000000 7 H 3.893634 0.000000 8 H 2.099413 4.322918 0.000000 9 H 3.390497 2.522080 2.494182 0.000000 10 H 3.390457 2.521933 4.940209 4.337293 0.000000 11 H 2.099697 4.323009 4.192995 4.940515 2.494177 12 Ag 2.189382 6.082292 3.114308 5.262957 5.262122 13 Ag 4.897569 8.737530 5.257668 7.648132 7.890047 14 Ag 4.818758 8.521614 5.102833 7.412484 7.768139 15 Ag 5.970401 9.762678 6.915465 9.144678 8.381211 16 Ag 7.597495 11.268205 7.743745 10.076473 10.456947 17 Ag 6.863480 10.042723 7.122835 9.078967 9.300411 11 12 13 14 15 11 H 0.000000 12 Ag 3.113195 0.000000 13 Ag 5.592869 2.781291 0.000000 14 Ag 5.590729 3.006164 2.893571 0.000000 15 Ag 5.906633 3.941323 2.812924 2.760567 0.000000 16 Ag 8.216689 5.703716 4.516686 2.779510 3.488919 17 Ag 7.393372 5.556958 5.719058 2.912135 4.495104 16 17 16 Ag 0.000000 17 Ag 2.706417 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2331331 0.0934214 0.0753994 Leave Link 202 at Fri May 23 20:35:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.5192888916 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 20:35:15 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3669 LenP2D= 15550. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 20:35:34 2008, MaxMem= 62914560 cpu: 17.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 20:35:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8811.53405758800 Leave Link 401 at Fri May 23 20:36:10 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51458052339 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51458052339 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.70D-04 MaxDP=7.03D-03 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.70D-04 CP: 1.00D+00 E= -1122.51543308835 Delta-E= -0.000852564962 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51543308835 IErMin= 2 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.500D-01 0.950D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.498D-01 0.950D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=2.87D-03 DE=-8.53D-04 OVMax= 4.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.48D-05 CP: 1.00D+00 1.02D+00 E= -1122.51540156146 Delta-E= 0.000031526889 Rises=F Damp=F DIIS: error= 7.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.51543308835 IErMin= 2 ErrMin= 4.07D-04 ErrMax= 7.82D-04 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.384D-01 0.643D+00 0.395D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.101D-01 0.637D+00 0.373D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.15D-03 DE= 3.15D-05 OVMax= 3.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 1.04D+00 5.98D-01 E= -1122.51547158909 Delta-E= -0.000070027631 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51547158909 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.251D-01 0.298D+00 0.221D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D-01 0.298D+00 0.220D+00 0.507D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=3.76D-04 DE=-7.00D-05 OVMax= 8.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.05D+00 5.78D-01 7.57D-01 E= -1122.51547454816 Delta-E= -0.000002959070 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51547454816 IErMin= 5 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-02 0.668D-01 0.598D-01 0.262D+00 0.620D+00 Coeff: -0.778D-02 0.668D-01 0.598D-01 0.262D+00 0.620D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=8.86D-05 DE=-2.96D-06 OVMax= 2.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 1.00D+00 1.05D+00 5.82D-01 7.94D-01 8.24D-01 E= -1122.51547479009 Delta-E= -0.000000241925 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51547479009 IErMin= 6 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-03-0.853D-02 0.647D-03 0.677D-01 0.317D+00 0.624D+00 Coeff: -0.406D-03-0.853D-02 0.647D-03 0.677D-01 0.317D+00 0.624D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.21D-05 DE=-2.42D-07 OVMax= 1.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.05D+00 5.87D-01 8.08D-01 8.76D-01 CP: 7.66D-01 E= -1122.51547482712 Delta-E= -0.000000037038 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51547482712 IErMin= 7 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.977D-02-0.459D-02 0.126D-01 0.103D+00 0.306D+00 Coeff-Com: 0.592D+00 Coeff: 0.404D-03-0.977D-02-0.459D-02 0.126D-01 0.103D+00 0.306D+00 Coeff: 0.592D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=1.15D-05 DE=-3.70D-08 OVMax= 2.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 1.00D+00 1.05D+00 5.90D-01 8.15D-01 8.76D-01 CP: 7.95D-01 8.59D-01 E= -1122.51547482938 Delta-E= -0.000000002253 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51547482938 IErMin= 8 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.389D-02-0.242D-02-0.131D-02 0.133D-01 0.753D-01 Coeff-Com: 0.266D+00 0.653D+00 Coeff: 0.245D-03-0.389D-02-0.242D-02-0.131D-02 0.133D-01 0.753D-01 Coeff: 0.266D+00 0.653D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.65D-06 DE=-2.25D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.05D+00 5.90D-01 8.17D-01 8.82D-01 CP: 8.05D-01 8.73D-01 8.93D-01 E= -1122.51547482847 Delta-E= 0.000000000907 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.51547482938 IErMin= 9 ErrMin= 7.06D-07 ErrMax= 7.06D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.115D-02-0.824D-03-0.148D-02-0.954D-03 0.144D-01 Coeff-Com: 0.782D-01 0.349D+00 0.563D+00 Coeff: 0.901D-04-0.115D-02-0.824D-03-0.148D-02-0.954D-03 0.144D-01 Coeff: 0.782D-01 0.349D+00 0.563D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=1.24D-06 DE= 9.07D-10 OVMax= 5.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.05D+00 5.90D-01 8.17D-01 8.83D-01 CP: 8.07D-01 8.84D-01 9.47D-01 8.04D-01 E= -1122.51547482990 Delta-E= -0.000000001426 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51547482990 IErMin=10 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-05 0.693D-04 0.381D-05-0.371D-03-0.239D-02-0.486D-02 Coeff-Com: -0.882D-02 0.649D-01 0.296D+00 0.655D+00 Coeff: 0.374D-05 0.693D-04 0.381D-05-0.371D-03-0.239D-02-0.486D-02 Coeff: -0.882D-02 0.649D-01 0.296D+00 0.655D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=4.30D-07 DE=-1.43D-09 OVMax= 2.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.05D+00 5.90D-01 8.17D-01 8.83D-01 CP: 8.09D-01 8.90D-01 9.66D-01 8.37D-01 8.64D-01 E= -1122.51547482914 Delta-E= 0.000000000751 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51547482990 IErMin=11 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 4.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.132D-03 0.695D-04-0.669D-04-0.129D-02-0.402D-02 Coeff-Com: -0.124D-01 0.584D-02 0.124D+00 0.346D+00 0.542D+00 Coeff: -0.502D-05 0.132D-03 0.695D-04-0.669D-04-0.129D-02-0.402D-02 Coeff: -0.124D-01 0.584D-02 0.124D+00 0.346D+00 0.542D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=2.04D-07 DE= 7.51D-10 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1122.51547483 A.U. after 11 cycles Convg = 0.7689D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708151241156D+02 PE=-5.318796981248D+03 EE= 2.173947093412D+03 Leave Link 502 at Fri May 23 20:45:19 2008, MaxMem= 62914560 cpu: 546.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3669 LenP2D= 15550. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 20:45:46 2008, MaxMem= 62914560 cpu: 26.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 20:45:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 20:48:25 2008, MaxMem= 62914560 cpu: 156.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.43366817D+00 1.66562666D-01-2.00880973D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031973 -0.000280945 0.001376719 2 6 -0.000343882 -0.000226660 -0.000502193 3 6 0.000027331 0.000037150 0.000051892 4 6 0.000222291 0.000352376 -0.000494565 5 6 0.000308029 -0.000218463 0.001417197 6 7 -0.000146132 0.000301476 -0.001356320 7 1 -0.000026928 0.000039986 -0.000014175 8 1 -0.000081186 -0.000095032 -0.000097096 9 1 -0.000033608 0.000024122 -0.000072784 10 1 -0.000012318 0.000071158 -0.000090361 11 1 0.000104537 0.000104157 -0.000120937 12 47 0.001149804 0.001351491 -0.002496610 13 47 -0.000096743 0.000867582 0.000913369 14 47 0.000291165 -0.002048169 0.000276648 15 47 -0.001455021 0.000268033 0.003278923 16 47 0.000922901 -0.001293333 -0.003058164 17 47 -0.000862212 0.000745071 0.000988458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278923 RMS 0.000984531 Leave Link 716 at Fri May 23 20:48:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003343655 RMS 0.000895766 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.82D+00 RLast= 6.65D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00029 0.00358 0.00604 0.01564 0.01990 Eigenvalues --- 0.02005 0.02018 0.02030 0.02065 0.02071 Eigenvalues --- 0.02116 0.02156 0.02157 0.03066 0.04411 Eigenvalues --- 0.06186 0.06713 0.07220 0.07876 0.08465 Eigenvalues --- 0.10391 0.11986 0.12400 0.15118 0.16000 Eigenvalues --- 0.16000 0.16001 0.16075 0.16416 0.20226 Eigenvalues --- 0.22003 0.22171 0.24974 0.25116 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35437 0.41159 Eigenvalues --- 0.41948 0.44543 0.45819 0.51562 0.52574 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40880366D-03. Quartic linear search produced a step of 0.51960. Iteration 1 RMS(Cart)= 0.07682256 RMS(Int)= 0.04142484 Iteration 2 RMS(Cart)= 0.01299291 RMS(Int)= 0.02035632 Iteration 3 RMS(Cart)= 0.01041060 RMS(Int)= 0.00577529 Iteration 4 RMS(Cart)= 0.00240150 RMS(Int)= 0.00569901 Iteration 5 RMS(Cart)= 0.00004617 RMS(Int)= 0.00569900 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00569899 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00569899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64923 -0.00055 -0.00004 -0.00140 -0.00115 2.64808 R2 2.58289 0.00071 0.00059 0.00250 0.00315 2.58604 R3 2.04910 0.00016 -0.00015 0.00042 0.00025 2.04935 R4 2.66084 0.00029 0.00001 0.00074 0.00092 2.66176 R5 2.05017 -0.00003 0.00004 -0.00009 -0.00007 2.05010 R6 2.66081 0.00024 -0.00013 0.00040 0.00010 2.66091 R7 2.05181 -0.00002 -0.00002 -0.00005 -0.00008 2.05173 R8 2.64958 -0.00061 -0.00013 -0.00172 -0.00215 2.64744 R9 2.05012 -0.00002 0.00004 -0.00007 -0.00001 2.05011 R10 2.58276 0.00071 0.00051 0.00238 0.00281 2.58557 R11 2.04914 0.00018 -0.00012 0.00056 0.00046 2.04959 R12 4.13733 0.00011 -0.02496 -0.02691 -0.05524 4.08210 R13 5.25588 -0.00180 -0.01301 -0.04098 -0.06245 5.19343 R14 5.68083 -0.00067 -0.02777 -0.01024 -0.02878 5.65205 R15 5.46806 0.00225 -0.00078 0.03441 0.03495 5.50300 R16 5.31566 -0.00165 -0.01867 -0.04681 -0.06495 5.25070 R17 5.21672 -0.00107 0.03221 -0.00483 0.02477 5.24149 R18 5.25251 0.00189 0.00508 0.05669 0.05971 5.31222 R19 5.50314 -0.00153 -0.03583 -0.03702 -0.07855 5.42459 R20 6.59310 0.00153 0.05933 0.15236 0.21270 6.80580 R21 5.11439 0.00028 -0.01452 -0.01260 -0.01846 5.09593 A1 2.12524 0.00023 -0.00037 0.00119 0.00052 2.12576 A2 2.10910 -0.00010 0.00000 -0.00039 -0.00030 2.10880 A3 2.04883 -0.00013 0.00036 -0.00079 -0.00022 2.04860 A4 2.07931 -0.00006 0.00032 -0.00003 0.00040 2.07971 A5 2.08788 -0.00005 0.00000 -0.00042 -0.00039 2.08749 A6 2.11600 0.00011 -0.00032 0.00044 -0.00001 2.11599 A7 2.07619 0.00012 -0.00014 -0.00005 -0.00019 2.07600 A8 2.10346 -0.00006 0.00008 -0.00004 0.00013 2.10359 A9 2.10353 -0.00006 0.00006 0.00009 0.00006 2.10359 A10 2.07944 -0.00008 0.00035 0.00006 0.00030 2.07974 A11 2.11581 0.00014 -0.00032 0.00052 0.00034 2.11614 A12 2.08793 -0.00006 -0.00003 -0.00058 -0.00064 2.08729 A13 2.12498 0.00029 -0.00031 0.00134 0.00133 2.12631 A14 2.10885 -0.00012 -0.00001 -0.00038 -0.00047 2.10838 A15 2.04935 -0.00016 0.00032 -0.00096 -0.00086 2.04849 A16 2.08121 -0.00049 0.00014 -0.00251 -0.00236 2.07885 A17 2.10122 0.00029 -0.00064 0.00052 0.00152 2.10274 A18 2.10011 0.00020 0.00053 0.00180 0.00067 2.10078 A19 2.79567 -0.00097 0.00985 0.00329 -0.00154 2.79413 A20 2.36506 -0.00011 -0.02312 -0.03592 -0.04925 2.31581 A21 1.56350 -0.00316 -0.02445 -0.08042 -0.09601 1.46749 A22 1.50304 -0.00330 -0.02924 -0.08894 -0.11042 1.39262 A23 2.43901 -0.00010 0.00329 0.00902 0.03167 2.47068 A24 1.84154 -0.00013 -0.01158 -0.01526 -0.04476 1.79678 A25 1.82895 0.00130 -0.00878 -0.00180 -0.00862 1.82033 A26 1.58686 0.00066 -0.01678 -0.01623 -0.04805 1.53881 A27 1.60833 0.00020 -0.01797 -0.03861 -0.05693 1.55140 A28 3.00972 -0.00006 -0.01803 -0.02934 -0.03384 2.97588 A29 2.67612 0.00049 -0.02357 -0.03460 -0.07590 2.60022 A30 3.43603 -0.00334 -0.00611 -0.04153 -0.03629 3.39974 A31 5.13722 -0.00014 0.31713 0.14108 0.45238 5.58960 D1 0.00006 0.00000 -0.00053 0.00080 0.00047 0.00052 D2 3.13877 -0.00003 -0.00041 0.00001 -0.00024 3.13853 D3 -3.13532 0.00002 0.00046 0.00088 0.00134 -3.13397 D4 0.00339 -0.00001 0.00058 0.00008 0.00064 0.00403 D5 -0.00141 0.00002 -0.00021 0.00002 -0.00028 -0.00169 D6 -3.10465 0.00008 -0.00109 0.00546 0.00436 -3.10029 D7 3.13417 0.00000 -0.00116 -0.00005 -0.00112 3.13304 D8 0.03093 0.00006 -0.00205 0.00539 0.00351 0.03444 D9 0.00126 -0.00002 0.00119 -0.00130 -0.00021 0.00105 D10 3.14050 -0.00003 0.00017 -0.00055 -0.00049 3.14001 D11 -3.13740 0.00001 0.00106 -0.00048 0.00051 -3.13690 D12 0.00184 0.00000 0.00004 0.00026 0.00023 0.00206 D13 -0.00122 0.00002 -0.00113 0.00100 -0.00021 -0.00144 D14 3.13780 -0.00001 -0.00095 0.00044 -0.00059 3.13721 D15 -3.14046 0.00003 -0.00011 0.00026 0.00007 -3.14040 D16 -0.00144 0.00000 0.00007 -0.00030 -0.00031 -0.00175 D17 -0.00013 0.00000 0.00040 -0.00019 0.00041 0.00028 D18 3.13674 -0.00002 -0.00019 -0.00047 -0.00069 3.13605 D19 -3.13919 0.00003 0.00023 0.00036 0.00078 -3.13841 D20 -0.00232 0.00001 -0.00036 0.00008 -0.00032 -0.00264 D21 0.00145 -0.00002 0.00027 -0.00033 -0.00017 0.00128 D22 3.10471 -0.00008 0.00113 -0.00580 -0.00478 3.09993 D23 -3.13558 -0.00001 0.00084 -0.00006 0.00090 -3.13468 D24 -0.03232 -0.00006 0.00171 -0.00553 -0.00372 -0.03603 D25 1.07146 -0.00060 -0.04147 -0.08674 -0.12517 0.94629 D26 -1.28920 0.00034 0.01077 0.01418 0.02352 -1.26568 D27 -2.03136 -0.00053 -0.04236 -0.08115 -0.12040 -2.15177 D28 1.89116 0.00041 0.00988 0.01977 0.02828 1.91944 D29 2.80771 -0.00101 0.02655 0.04377 0.07213 2.87985 D30 -2.45040 0.00077 0.00592 0.02238 0.01312 -2.43728 D31 -0.55827 -0.00125 -0.04312 -0.08626 -0.13056 -0.68882 D32 1.80551 0.00214 0.01885 0.06655 0.08431 1.88982 D33 -1.85493 0.00077 -0.01795 -0.03724 -0.06820 -1.92312 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.496886 0.001800 NO RMS Displacement 0.067490 0.001200 NO Predicted change in Energy=-1.349689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 20:48:31 2008, MaxMem= 62914560 cpu: 4.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595692 -0.647457 -0.932526 2 6 0 0.776351 -0.928637 0.428339 3 6 0 1.744487 -0.208690 1.155242 4 6 0 2.502622 0.775041 0.491747 5 6 0 2.274756 1.008869 -0.870639 6 7 0 1.334927 0.307777 -1.575780 7 1 0 1.901950 -0.407387 2.210958 8 1 0 -0.146793 -1.180376 -1.516292 9 1 0 0.168569 -1.691522 0.903253 10 1 0 3.255125 1.354350 1.016234 11 1 0 2.839808 1.763655 -1.406704 12 47 0 0.968935 0.759712 -3.656180 13 47 0 -0.371965 1.452962 -5.952755 14 47 0 1.542018 -0.729327 -6.186010 15 47 0 2.179159 1.851002 -6.979250 16 47 0 1.718204 -1.118337 -8.964490 17 47 0 3.546857 -2.367512 -7.425820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401304 0.000000 3 C 2.423019 1.408545 0.000000 4 C 2.772803 2.426222 1.408091 0.000000 5 C 2.359343 2.772452 2.422361 1.400962 0.000000 6 N 1.368472 2.420169 2.809441 2.420024 1.368222 7 H 3.412541 2.171729 1.085731 2.171319 3.411892 8 H 1.084468 2.167293 3.414413 3.856849 3.327696 9 H 2.154667 1.084867 2.178487 3.420683 3.856790 10 H 3.857133 3.420814 2.178175 1.084871 2.154245 11 H 3.327816 3.856640 3.413714 2.166835 1.084598 12 Ag 3.088321 4.423902 4.968810 4.422413 3.086501 13 Ag 5.527279 6.907170 7.600269 7.089036 5.747195 14 Ag 5.338663 6.661500 7.362475 6.912186 5.640159 15 Ag 6.731458 8.035337 8.402454 7.555006 6.167127 16 Ag 8.123682 9.441838 10.160567 9.675775 8.387203 17 Ag 7.336950 8.451857 9.030154 8.582188 7.482552 6 7 8 9 10 6 N 0.000000 7 H 3.895172 0.000000 8 H 2.100865 4.322876 0.000000 9 H 3.391636 2.522639 2.492975 0.000000 10 H 3.391314 2.522333 4.940807 4.337848 0.000000 11 H 2.100675 4.322092 4.195130 4.940615 2.492118 12 Ag 2.160153 6.054416 3.096435 5.238088 5.235620 13 Ag 4.835580 8.676278 5.164046 7.562063 7.856991 14 Ag 4.729977 8.410842 4.986160 7.284904 7.690823 15 Ag 5.682583 9.467686 6.666574 8.872756 8.082829 16 Ag 7.534835 11.199547 7.678393 10.005112 10.396690 17 Ag 6.802409 9.970723 7.069290 9.013504 9.230691 11 12 13 14 15 11 H 0.000000 12 Ag 3.093253 0.000000 13 Ag 5.574817 2.748247 0.000000 14 Ag 5.544454 2.990935 2.912065 0.000000 15 Ag 5.612250 3.701128 2.778553 2.773676 0.000000 16 Ag 8.166027 5.680372 4.477827 2.811107 3.601477 17 Ag 7.334590 5.534925 5.667725 2.870568 4.457116 16 17 16 Ag 0.000000 17 Ag 2.696648 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2372968 0.0949617 0.0774390 Leave Link 202 at Fri May 23 20:48:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1461.9938213724 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 20:48:41 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3678 LenP2D= 15659. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 20:49:00 2008, MaxMem= 62914560 cpu: 18.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 20:49:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8800.53083117994 Leave Link 401 at Fri May 23 20:49:36 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51579355240 DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51579355240 IErMin= 1 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=1.16D-02 OVMax= 1.96D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 1.00D+00 E= -1122.51693729437 Delta-E= -0.001143741970 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51693729437 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.966D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.963D-01 0.904D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=3.30D-03 DE=-1.14D-03 OVMax= 7.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 1.02D+00 E= -1122.51692124098 Delta-E= 0.000016053387 Rises=F Damp=F DIIS: error= 6.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.51693729437 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 6.90D-04 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 4.52D-05 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.159D-01 0.577D+00 0.438D+00 Coeff-En: 0.000D+00 0.547D+00 0.453D+00 Coeff: -0.437D-02 0.555D+00 0.449D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.66D-05 MaxDP=2.33D-03 DE= 1.61D-05 OVMax= 3.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 1.04D+00 6.25D-01 E= -1122.51700573990 Delta-E= -0.000084498919 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51700573990 IErMin= 4 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 4.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: -0.173D-01 0.279D+00 0.295D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.318D-01 0.968D+00 Coeff: -0.173D-01 0.278D+00 0.294D+00 0.446D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=7.85D-04 DE=-8.45D-05 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.05D+00 6.25D-01 7.15D-01 E= -1122.51701486338 Delta-E= -0.000009123481 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51701486338 IErMin= 5 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 4.79D-07 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-02 0.965D-01 0.121D+00 0.256D+00 0.535D+00 Coeff: -0.816D-02 0.965D-01 0.121D+00 0.256D+00 0.535D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.36D-04 DE=-9.12D-06 OVMax= 3.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 1.05D+00 6.30D-01 7.24D-01 8.46D-01 E= -1122.51701538323 Delta-E= -0.000000519853 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51701538323 IErMin= 6 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 4.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-03-0.538D-02 0.742D-02 0.506D-01 0.256D+00 0.692D+00 Coeff: -0.700D-03-0.538D-02 0.742D-02 0.506D-01 0.256D+00 0.692D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.31D-05 DE=-5.20D-07 OVMax= 2.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.05D+00 6.35D-01 7.43D-01 9.04D-01 CP: 8.64D-01 E= -1122.51701543880 Delta-E= -0.000000055570 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51701543880 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.113D-01-0.676D-02 0.360D-02 0.810D-01 0.354D+00 Coeff-Com: 0.579D+00 Coeff: 0.341D-03-0.113D-01-0.676D-02 0.360D-02 0.810D-01 0.354D+00 Coeff: 0.579D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=1.50D-05 DE=-5.56D-08 OVMax= 3.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.05D+00 6.38D-01 7.49D-01 9.08D-01 CP: 8.92D-01 9.03D-01 E= -1122.51701544408 Delta-E= -0.000000005281 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51701544408 IErMin= 8 ErrMin= 7.80D-07 ErrMax= 7.80D-07 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.453D-02-0.382D-02-0.343D-02 0.859D-02 0.821D-01 Coeff-Com: 0.224D+00 0.697D+00 Coeff: 0.222D-03-0.453D-02-0.382D-02-0.343D-02 0.859D-02 0.821D-01 Coeff: 0.224D+00 0.697D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=6.38D-06 DE=-5.28D-09 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.05D+00 6.38D-01 7.52D-01 9.16D-01 CP: 9.07D-01 9.10D-01 9.48D-01 E= -1122.51701544463 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51701544463 IErMin= 9 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.129D-02-0.129D-02-0.192D-02-0.166D-02 0.137D-01 Coeff-Com: 0.540D-01 0.355D+00 0.583D+00 Coeff: 0.821D-04-0.129D-02-0.129D-02-0.192D-02-0.166D-02 0.137D-01 Coeff: 0.540D-01 0.355D+00 0.583D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.66D-06 DE=-5.44D-10 OVMax= 6.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.05D+00 6.38D-01 7.52D-01 9.16D-01 CP: 9.09D-01 9.22D-01 1.01D+00 8.36D-01 E= -1122.51701544570 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51701544570 IErMin=10 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-05 0.170D-03 0.514D-04-0.318D-03-0.229D-02-0.770D-02 Coeff-Com: -0.151D-01 0.627D-01 0.316D+00 0.646D+00 Coeff: 0.116D-05 0.170D-03 0.514D-04-0.318D-03-0.229D-02-0.770D-02 Coeff: -0.151D-01 0.627D-01 0.316D+00 0.646D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=5.60D-07 DE=-1.08D-09 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.05D+00 6.38D-01 7.52D-01 9.17D-01 CP: 9.10D-01 9.27D-01 1.02D+00 8.72D-01 8.28D-01 E= -1122.51701544474 Delta-E= 0.000000000962 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51701544570 IErMin=11 ErrMin= 7.61D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 8.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-05 0.162D-03 0.985D-04-0.419D-04-0.109D-02-0.496D-02 Coeff-Com: -0.118D-01 0.812D-02 0.129D+00 0.332D+00 0.549D+00 Coeff: -0.404D-05 0.162D-03 0.985D-04-0.419D-04-0.109D-02-0.496D-02 Coeff: -0.118D-01 0.812D-02 0.129D+00 0.332D+00 0.549D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=1.93D-07 DE= 9.62D-10 OVMax= 5.26D-07 SCF Done: E(RB+HF-LYP) = -1122.51701544 A.U. after 11 cycles Convg = 0.9323D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708152465858D+02 PE=-5.339593115330D+03 EE= 2.184267031927D+03 Leave Link 502 at Fri May 23 20:58:57 2008, MaxMem= 62914560 cpu: 557.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3678 LenP2D= 15659. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 20:59:25 2008, MaxMem= 62914560 cpu: 27.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 20:59:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 21:02:12 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.37565964D+00 1.60822111D-01-1.98659887D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575508 0.000451924 0.000813190 2 6 -0.000094858 -0.000083366 -0.000101680 3 6 -0.000188672 -0.000127975 -0.000143020 4 6 0.000311685 0.000200026 0.000113257 5 6 -0.000326502 -0.000408405 0.000295277 6 7 0.000544613 -0.000729954 0.003937748 7 1 -0.000040234 0.000020717 0.000010780 8 1 -0.000007892 -0.000055118 -0.000130411 9 1 -0.000013936 0.000006095 -0.000015599 10 1 -0.000017969 0.000018727 -0.000017199 11 1 0.000051791 0.000000218 -0.000090090 12 47 0.001687683 0.001831150 -0.005515715 13 47 -0.002216289 0.001344825 -0.000173718 14 47 0.000233664 -0.001368584 -0.002118272 15 47 -0.001022888 0.000421886 0.003751999 16 47 0.000305590 -0.001016089 -0.001844776 17 47 0.000218705 -0.000506077 0.001228231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515715 RMS 0.001325533 Leave Link 716 at Fri May 23 21:02:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004686385 RMS 0.001025373 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.14D+00 RLast= 6.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00328 0.00767 0.01017 0.01569 Eigenvalues --- 0.01990 0.02010 0.02018 0.02040 0.02071 Eigenvalues --- 0.02118 0.02127 0.02160 0.03035 0.04347 Eigenvalues --- 0.06420 0.06605 0.07200 0.07772 0.08199 Eigenvalues --- 0.09839 0.11359 0.13845 0.14998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.16399 0.21045 Eigenvalues --- 0.22016 0.22164 0.24972 0.25019 0.35285 Eigenvalues --- 0.35398 0.35405 0.35406 0.35428 0.41187 Eigenvalues --- 0.41950 0.44543 0.45791 0.51560 0.52673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35119433D-03. Quartic linear search produced a step of 0.84382. Iteration 1 RMS(Cart)= 0.11553811 RMS(Int)= 0.02857313 Iteration 2 RMS(Cart)= 0.02253190 RMS(Int)= 0.00700119 Iteration 3 RMS(Cart)= 0.00301153 RMS(Int)= 0.00672096 Iteration 4 RMS(Cart)= 0.00008029 RMS(Int)= 0.00672159 Iteration 5 RMS(Cart)= 0.00000416 RMS(Int)= 0.00672156 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00672156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 -0.00025 -0.00097 -0.00209 -0.00274 2.64535 R2 2.58604 -0.00017 0.00266 0.00330 0.00604 2.59208 R3 2.04935 0.00010 0.00021 0.00060 0.00079 2.05014 R4 2.66176 -0.00017 0.00078 0.00051 0.00147 2.66324 R5 2.05010 0.00000 -0.00006 -0.00020 -0.00027 2.04983 R6 2.66091 0.00011 0.00009 0.00065 0.00055 2.66146 R7 2.05173 0.00000 -0.00006 -0.00003 -0.00010 2.05163 R8 2.64744 0.00010 -0.00181 -0.00189 -0.00405 2.64338 R9 2.05011 -0.00001 -0.00001 -0.00019 -0.00018 2.04993 R10 2.58557 -0.00004 0.00237 0.00352 0.00578 2.59134 R11 2.04959 0.00007 0.00038 0.00072 0.00113 2.05072 R12 4.08210 0.00469 -0.04661 0.00668 -0.04258 4.03952 R13 5.19343 -0.00024 -0.05269 -0.04463 -0.10433 5.08911 R14 5.65205 -0.00018 -0.02428 0.01036 -0.00295 5.64910 R15 5.50300 0.00265 0.02949 0.08212 0.10723 5.61024 R16 5.25070 -0.00086 -0.05481 -0.06609 -0.11689 5.13381 R17 5.24149 -0.00184 0.02090 -0.05002 -0.03701 5.20448 R18 5.31222 -0.00029 0.05038 0.09415 0.14202 5.45424 R19 5.42459 -0.00085 -0.06628 -0.02445 -0.09687 5.32772 R20 6.80580 0.00240 0.17948 0.24919 0.43276 7.23856 R21 5.09593 0.00140 -0.01558 -0.01373 -0.02015 5.07578 A1 2.12576 0.00045 0.00044 0.00231 0.00241 2.12816 A2 2.10880 -0.00014 -0.00025 -0.00082 -0.00098 2.10783 A3 2.04860 -0.00031 -0.00019 -0.00150 -0.00144 2.04717 A4 2.07971 -0.00009 0.00034 0.00005 0.00050 2.08021 A5 2.08749 0.00002 -0.00033 -0.00065 -0.00094 2.08655 A6 2.11599 0.00007 -0.00001 0.00060 0.00044 2.11642 A7 2.07600 -0.00002 -0.00016 -0.00032 -0.00048 2.07552 A8 2.10359 -0.00001 0.00011 -0.00012 0.00009 2.10369 A9 2.10359 0.00003 0.00005 0.00045 0.00039 2.10398 A10 2.07974 -0.00016 0.00026 0.00015 0.00027 2.08001 A11 2.11614 0.00009 0.00028 0.00059 0.00104 2.11719 A12 2.08729 0.00007 -0.00054 -0.00074 -0.00131 2.08598 A13 2.12631 0.00027 0.00112 0.00204 0.00350 2.12981 A14 2.10838 -0.00009 -0.00040 -0.00089 -0.00138 2.10700 A15 2.04849 -0.00018 -0.00073 -0.00113 -0.00212 2.04637 A16 2.07885 -0.00046 -0.00199 -0.00423 -0.00620 2.07265 A17 2.10274 0.00028 0.00129 0.00272 0.00590 2.10864 A18 2.10078 0.00018 0.00056 0.00111 -0.00034 2.10044 A19 2.79413 -0.00215 -0.00130 -0.02464 -0.03906 2.75507 A20 2.31581 0.00076 -0.04156 -0.02537 -0.06568 2.25013 A21 1.46749 -0.00351 -0.08102 -0.12525 -0.19692 1.27057 A22 1.39262 -0.00315 -0.09317 -0.12873 -0.20891 1.18371 A23 2.47068 0.00012 0.02672 0.01822 0.05830 2.52898 A24 1.79678 -0.00055 -0.03777 -0.01854 -0.07306 1.72372 A25 1.82033 0.00199 -0.00727 0.02622 0.03135 1.85167 A26 1.53881 -0.00032 -0.04055 -0.01914 -0.07866 1.46015 A27 1.55140 0.00040 -0.04804 -0.03963 -0.08035 1.47106 A28 2.97588 0.00104 -0.02855 -0.01506 -0.02883 2.94705 A29 2.60022 0.00055 -0.06405 -0.04491 -0.12837 2.47185 A30 3.39974 -0.00216 -0.03062 -0.05763 -0.07797 3.32177 A31 5.58960 -0.00077 0.38173 -0.11217 0.25805 5.84766 D1 0.00052 -0.00002 0.00039 -0.00133 -0.00070 -0.00018 D2 3.13853 -0.00003 -0.00020 -0.00119 -0.00121 3.13732 D3 -3.13397 -0.00001 0.00113 -0.00023 0.00094 -3.13304 D4 0.00403 -0.00002 0.00054 -0.00010 0.00043 0.00446 D5 -0.00169 0.00003 -0.00023 0.00210 0.00177 0.00008 D6 -3.10029 0.00006 0.00368 0.01258 0.01635 -3.08394 D7 3.13304 0.00002 -0.00095 0.00104 0.00018 3.13323 D8 0.03444 0.00005 0.00296 0.01152 0.01477 0.04921 D9 0.00105 -0.00002 -0.00017 -0.00137 -0.00168 -0.00063 D10 3.14001 -0.00002 -0.00041 0.00069 0.00013 3.14014 D11 -3.13690 -0.00001 0.00043 -0.00151 -0.00116 -3.13805 D12 0.00206 -0.00001 0.00019 0.00055 0.00066 0.00272 D13 -0.00144 0.00004 -0.00018 0.00324 0.00296 0.00152 D14 3.13721 0.00001 -0.00050 0.00283 0.00222 3.13943 D15 -3.14040 0.00004 0.00006 0.00118 0.00114 -3.13925 D16 -0.00175 0.00001 -0.00026 0.00077 0.00041 -0.00134 D17 0.00028 -0.00002 0.00035 -0.00255 -0.00195 -0.00167 D18 3.13605 0.00000 -0.00058 0.00077 0.00013 3.13619 D19 -3.13841 0.00000 0.00066 -0.00215 -0.00124 -3.13965 D20 -0.00264 0.00003 -0.00027 0.00117 0.00085 -0.00179 D21 0.00128 -0.00001 -0.00014 -0.00013 -0.00042 0.00086 D22 3.09993 -0.00004 -0.00403 -0.01056 -0.01477 3.08516 D23 -3.13468 -0.00004 0.00076 -0.00335 -0.00244 -3.13712 D24 -0.03603 -0.00006 -0.00314 -0.01377 -0.01679 -0.05283 D25 0.94629 -0.00069 -0.10562 -0.11666 -0.21402 0.73227 D26 -1.26568 0.00040 0.01985 -0.02238 -0.00893 -1.27461 D27 -2.15177 -0.00065 -0.10160 -0.10592 -0.19906 -2.35083 D28 1.91944 0.00044 0.02387 -0.01163 0.00603 1.92547 D29 2.87985 -0.00128 0.06087 0.02599 0.09641 2.97626 D30 -2.43728 -0.00034 0.01107 0.02138 0.01682 -2.42046 D31 -0.68882 -0.00106 -0.11017 -0.09626 -0.22031 -0.90914 D32 1.88982 0.00198 0.07115 0.08721 0.14152 2.03134 D33 -1.92312 -0.00018 -0.05755 -0.05070 -0.11780 -2.04092 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.933983 0.001800 NO RMS Displacement 0.122444 0.001200 NO Predicted change in Energy=-2.304337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 21:02:18 2008, MaxMem= 62914560 cpu: 4.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580952 -0.616056 -0.972094 2 6 0 0.753478 -0.888423 0.390129 3 6 0 1.739069 -0.185831 1.112047 4 6 0 2.523408 0.771176 0.439373 5 6 0 2.301889 0.998723 -0.922922 6 7 0 1.343723 0.316500 -1.627832 7 1 0 1.890590 -0.378728 2.169652 8 1 0 -0.175304 -1.136019 -1.550625 9 1 0 0.125904 -1.631172 0.870853 10 1 0 3.291322 1.335551 0.957565 11 1 0 2.888228 1.733759 -1.464750 12 47 0 0.980403 0.779361 -3.682869 13 47 0 -0.443660 1.306042 -5.907079 14 47 0 1.577628 -0.858820 -6.111049 15 47 0 2.163313 1.806166 -6.485007 16 47 0 1.717744 -1.059963 -8.986882 17 47 0 3.572013 -2.298147 -7.489182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399857 0.000000 3 C 2.422802 1.409323 0.000000 4 C 2.773046 2.426798 1.408382 0.000000 5 C 2.360414 2.771823 2.420957 1.398819 0.000000 6 N 1.371668 2.423303 2.813463 2.423164 1.371281 7 H 3.412043 2.172445 1.085677 2.171774 3.410359 8 H 1.084889 2.165748 3.414309 3.857529 3.329808 9 H 2.152669 1.084722 2.179332 3.421327 3.856021 10 H 3.857261 3.421798 2.178981 1.084774 2.151432 11 H 3.329844 3.856628 3.412517 2.164565 1.085195 12 Ag 3.074907 4.407075 4.949585 4.401569 3.067859 13 Ag 5.394291 6.775223 7.500542 7.026168 5.698624 14 Ag 5.240340 6.553275 7.256177 6.816114 5.558029 15 Ag 6.226013 7.517708 7.865320 7.010557 5.622096 16 Ag 8.107169 9.428021 10.136712 9.636205 8.343074 17 Ag 7.365346 8.486165 9.044485 8.566346 7.456430 6 7 8 9 10 6 N 0.000000 7 H 3.899139 0.000000 8 H 2.103144 4.322253 0.000000 9 H 3.394104 2.523809 2.489872 0.000000 10 H 3.393507 2.523877 4.941374 4.339222 0.000000 11 H 2.102550 4.320504 4.198599 4.940470 2.487703 12 Ag 2.137620 6.035032 3.090438 5.222761 5.213763 13 Ag 4.741929 8.574425 5.001437 7.408914 7.815005 14 Ag 4.640617 8.300509 4.893575 7.172935 7.597192 15 Ag 5.146162 8.930356 6.202718 8.371082 7.542265 16 Ag 7.496010 11.178650 7.673809 10.001759 10.349236 17 Ag 6.793900 9.990216 7.117541 9.067012 9.199461 11 12 13 14 15 11 H 0.000000 12 Ag 3.077454 0.000000 13 Ag 5.569445 2.693039 0.000000 14 Ag 5.479712 2.989376 2.968811 0.000000 15 Ag 5.072842 3.210230 2.716695 2.754091 0.000000 16 Ag 8.109093 5.662097 4.444641 2.886262 3.830483 17 Ag 7.281319 5.538548 5.623065 2.819306 4.454008 16 17 16 Ag 0.000000 17 Ag 2.685986 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2492279 0.0958389 0.0796906 Leave Link 202 at Fri May 23 21:02:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1477.6006351562 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 21:02:27 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15775. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 21:02:46 2008, MaxMem= 62914560 cpu: 18.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 21:02:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8783.52664462968 Leave Link 401 at Fri May 23 21:03:23 2008, MaxMem= 62914560 cpu: 35.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51419014282 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51419014282 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.234 Goal= None Shift= 0.000 GapD= 0.234 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=2.36D-02 OVMax= 3.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 9.99D-01 E= -1122.51953972726 Delta-E= -0.005349584438 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51953972726 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: 0.814D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.810D-01 0.919D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=6.25D-03 DE=-5.35D-03 OVMax= 1.53D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.90D-04 CP: 1.00D+00 1.01D+00 E= -1122.51963110879 Delta-E= -0.000091381525 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.51963110879 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: -0.190D-01 0.497D+00 0.522D+00 Coeff-En: 0.000D+00 0.413D+00 0.587D+00 Coeff: -0.189D-01 0.496D+00 0.523D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=3.74D-03 DE=-9.14D-05 OVMax= 8.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.93D-05 CP: 1.00D+00 1.04D+00 6.47D-01 E= -1122.51986221147 Delta-E= -0.000231102683 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51986221147 IErMin= 4 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.167D-01 0.239D+00 0.314D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.166D-01 0.238D+00 0.313D+00 0.466D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=9.78D-04 DE=-2.31D-04 OVMax= 1.77D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.99D-01 1.04D+00 6.55D-01 7.02D-01 E= -1122.51988375479 Delta-E= -0.000021543317 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51988375479 IErMin= 5 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.758D-02 0.861D-01 0.132D+00 0.276D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.757D-02 0.860D-01 0.132D+00 0.276D+00 0.514D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=4.14D-04 DE=-2.15D-05 OVMax= 6.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.48D-06 CP: 1.00D+00 1.04D+00 6.55D-01 7.04D-01 8.57D-01 E= -1122.51988543007 Delta-E= -0.000001675280 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51988543007 IErMin= 6 ErrMin= 5.98D-05 ErrMax= 5.98D-05 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.148D-02 0.161D-01 0.746D-01 0.329D+00 0.580D+00 Coeff: -0.120D-02 0.148D-02 0.161D-01 0.746D-01 0.329D+00 0.580D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.40D-04 DE=-1.68D-06 OVMax= 3.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.04D+00 6.58D-01 7.20D-01 9.03D-01 CP: 7.79D-01 E= -1122.51988578868 Delta-E= -0.000000358611 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51988578868 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.877D-02-0.625D-02 0.903D-02 0.120D+00 0.311D+00 Coeff-Com: 0.575D+00 Coeff: 0.213D-03-0.877D-02-0.625D-02 0.903D-02 0.120D+00 0.311D+00 Coeff: 0.575D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.53D-05 DE=-3.59D-07 OVMax= 6.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 1.04D+00 6.61D-01 7.26D-01 9.14D-01 CP: 7.94D-01 8.34D-01 E= -1122.51988581716 Delta-E= -0.000000028482 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51988581716 IErMin= 8 ErrMin= 5.66D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.467D-02-0.468D-02-0.150D-02 0.319D-01 0.108D+00 Coeff-Com: 0.287D+00 0.584D+00 Coeff: 0.207D-03-0.467D-02-0.468D-02-0.150D-02 0.319D-01 0.108D+00 Coeff: 0.287D+00 0.584D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=1.19D-05 DE=-2.85D-08 OVMax= 3.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.04D+00 6.61D-01 7.28D-01 9.20D-01 CP: 8.06D-01 8.34D-01 8.03D-01 E= -1122.51988582008 Delta-E= -0.000000002919 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51988582008 IErMin= 9 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-04-0.176D-02-0.202D-02-0.186D-02 0.549D-02 0.283D-01 Coeff-Com: 0.972D-01 0.332D+00 0.542D+00 Coeff: 0.968D-04-0.176D-02-0.202D-02-0.186D-02 0.549D-02 0.283D-01 Coeff: 0.972D-01 0.332D+00 0.542D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=4.16D-06 DE=-2.92D-09 OVMax= 1.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.04D+00 6.61D-01 7.29D-01 9.22D-01 CP: 8.08D-01 8.38D-01 8.59D-01 8.87D-01 E= -1122.51988582051 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51988582051 IErMin=10 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 3.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-05 0.628D-04-0.305D-04-0.533D-03-0.254D-02-0.569D-02 Coeff-Com: -0.942D-02 0.361D-01 0.222D+00 0.760D+00 Coeff: 0.519D-05 0.628D-04-0.305D-04-0.533D-03-0.254D-02-0.569D-02 Coeff: -0.942D-02 0.361D-01 0.222D+00 0.760D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.61D-06 DE=-4.28D-10 OVMax= 6.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.04D+00 6.61D-01 7.29D-01 9.23D-01 CP: 8.10D-01 8.45D-01 8.70D-01 9.37D-01 8.29D-01 E= -1122.51988581992 Delta-E= 0.000000000582 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51988582051 IErMin=11 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-05 0.142D-03 0.116D-03-0.911D-04-0.152D-02-0.466D-02 Coeff-Com: -0.110D-01-0.264D-02 0.689D-01 0.364D+00 0.586D+00 Coeff: -0.378D-05 0.142D-03 0.116D-03-0.911D-04-0.152D-02-0.466D-02 Coeff: -0.110D-01-0.264D-02 0.689D-01 0.364D+00 0.586D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=4.78D-07 DE= 5.82D-10 OVMax= 1.40D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.04D+00 6.61D-01 7.29D-01 9.23D-01 CP: 8.10D-01 8.46D-01 8.75D-01 9.48D-01 8.82D-01 CP: 8.03D-01 E= -1122.51988581856 Delta-E= 0.000000001365 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.51988582051 IErMin=12 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.673D-04 0.625D-04 0.123D-04-0.507D-03-0.179D-02 Coeff-Com: -0.494D-02-0.642D-02 0.890D-02 0.107D+00 0.319D+00 0.579D+00 Coeff: -0.241D-05 0.673D-04 0.625D-04 0.123D-04-0.507D-03-0.179D-02 Coeff: -0.494D-02-0.642D-02 0.890D-02 0.107D+00 0.319D+00 0.579D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.45D-07 DE= 1.36D-09 OVMax= 4.83D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 3.74D-09 CP: 1.00D+00 1.04D+00 6.61D-01 7.29D-01 9.23D-01 CP: 8.10D-01 8.46D-01 8.77D-01 9.52D-01 8.90D-01 CP: 8.06D-01 7.43D-01 E= -1122.51988581827 Delta-E= 0.000000000294 Rises=F Damp=F DIIS: error= 4.81D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1122.51988582051 IErMin=13 ErrMin= 4.81D-09 ErrMax= 4.81D-09 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-06 0.152D-04 0.163D-04 0.117D-04-0.787D-04-0.301D-03 Coeff-Com: -0.112D-02-0.259D-02-0.231D-02 0.795D-02 0.735D-01 0.231D+00 Coeff-Com: 0.694D+00 Coeff: -0.654D-06 0.152D-04 0.163D-04 0.117D-04-0.787D-04-0.301D-03 Coeff: -0.112D-02-0.259D-02-0.231D-02 0.795D-02 0.735D-01 0.231D+00 Coeff: 0.694D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=4.26D-08 DE= 2.94D-10 OVMax= 1.24D-07 SCF Done: E(RB+HF-LYP) = -1122.51988582 A.U. after 13 cycles Convg = 0.1673D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708180910911D+02 PE=-5.370566124551D+03 EE= 2.199627512486D+03 Leave Link 502 at Fri May 23 21:14:28 2008, MaxMem= 62914560 cpu: 661.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15775. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 21:14:56 2008, MaxMem= 62914560 cpu: 27.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 21:14:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 21:17:40 2008, MaxMem= 62914560 cpu: 162.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.21668143D+00 8.54287833D-02-1.96263322D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001269705 0.001984220 -0.001435527 2 6 0.000507574 0.000175749 0.000907020 3 6 -0.000355001 -0.000447299 -0.000490300 4 6 0.000204604 -0.000218861 0.001395697 5 6 -0.001456459 -0.000825223 -0.002632572 6 7 0.001348456 -0.001856659 0.011077357 7 1 -0.000055895 0.000030814 0.000050373 8 1 0.000168107 0.000033478 -0.000127095 9 1 0.000015352 -0.000059173 0.000143403 10 1 -0.000035689 -0.000023742 0.000195686 11 1 -0.000190328 -0.000149281 0.000043097 12 47 0.004146415 0.001862093 -0.006195781 13 47 -0.007661959 0.001483331 -0.003257754 14 47 -0.000875862 -0.002790903 -0.005673267 15 47 0.001665243 0.003773737 0.003955658 16 47 -0.000535656 -0.000786351 0.000727223 17 47 0.001841395 -0.002185930 0.001316781 ------------------------------------------------------------------- Cartesian Forces: Max 0.011077357 RMS 0.002673456 Leave Link 716 at Fri May 23 21:17:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009204114 RMS 0.001700922 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.25D+00 RLast= 7.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00357 0.00826 0.01471 0.01569 Eigenvalues --- 0.01990 0.02011 0.02019 0.02040 0.02075 Eigenvalues --- 0.02122 0.02131 0.02161 0.03165 0.04510 Eigenvalues --- 0.06638 0.07034 0.07182 0.08018 0.08730 Eigenvalues --- 0.09433 0.11515 0.14633 0.15839 0.16000 Eigenvalues --- 0.16001 0.16002 0.16079 0.16426 0.19996 Eigenvalues --- 0.22017 0.22122 0.24873 0.24976 0.35285 Eigenvalues --- 0.35398 0.35405 0.35406 0.35436 0.41194 Eigenvalues --- 0.41960 0.44543 0.45885 0.51553 0.53617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74419011D-03. Quartic linear search produced a step of 0.41552. Iteration 1 RMS(Cart)= 0.10486790 RMS(Int)= 0.01965904 Iteration 2 RMS(Cart)= 0.02190378 RMS(Int)= 0.00324341 Iteration 3 RMS(Cart)= 0.00034649 RMS(Int)= 0.00321290 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00321290 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00321290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64535 0.00071 -0.00114 -0.00116 -0.00229 2.64305 R2 2.59208 -0.00225 0.00251 0.00067 0.00321 2.59529 R3 2.05014 -0.00007 0.00033 0.00042 0.00076 2.05090 R4 2.66324 -0.00092 0.00061 -0.00022 0.00038 2.66362 R5 2.04983 0.00009 -0.00011 -0.00004 -0.00015 2.04968 R6 2.66146 -0.00024 0.00023 0.00062 0.00084 2.66230 R7 2.05163 0.00004 -0.00004 -0.00003 -0.00007 2.05156 R8 2.64338 0.00158 -0.00168 -0.00005 -0.00173 2.64165 R9 2.04993 0.00006 -0.00008 -0.00007 -0.00015 2.04978 R10 2.59134 -0.00194 0.00240 0.00128 0.00366 2.59501 R11 2.05072 -0.00022 0.00047 0.00031 0.00077 2.05149 R12 4.03952 0.00920 -0.01769 0.04553 0.02740 4.06692 R13 5.08911 0.00429 -0.04335 0.00833 -0.03513 5.05397 R14 5.64910 0.00022 -0.00122 0.01556 0.01825 5.66735 R15 5.61024 0.00272 0.04456 0.08708 0.12657 5.73681 R16 5.13381 0.00186 -0.04857 -0.02548 -0.07122 5.06259 R17 5.20448 0.00015 -0.01538 -0.03107 -0.04875 5.15573 R18 5.45424 -0.00420 0.05901 0.06781 0.12863 5.58288 R19 5.32772 0.00043 -0.04025 -0.00704 -0.04861 5.27910 R20 7.23856 0.00364 0.17982 0.22960 0.40894 7.64751 R21 5.07578 0.00248 -0.00837 -0.00861 -0.01553 5.06025 A1 2.12816 0.00051 0.00100 0.00199 0.00300 2.13116 A2 2.10783 -0.00008 -0.00041 -0.00069 -0.00111 2.10672 A3 2.04717 -0.00043 -0.00060 -0.00130 -0.00189 2.04527 A4 2.08021 -0.00015 0.00021 -0.00029 -0.00009 2.08012 A5 2.08655 0.00020 -0.00039 -0.00023 -0.00061 2.08593 A6 2.11642 -0.00005 0.00018 0.00052 0.00070 2.11712 A7 2.07552 -0.00029 -0.00020 -0.00020 -0.00040 2.07511 A8 2.10369 0.00013 0.00004 -0.00017 -0.00013 2.10356 A9 2.10398 0.00017 0.00016 0.00037 0.00054 2.10452 A10 2.08001 -0.00028 0.00011 -0.00011 0.00000 2.08002 A11 2.11719 -0.00006 0.00043 0.00011 0.00054 2.11773 A12 2.08598 0.00033 -0.00055 0.00000 -0.00055 2.08543 A13 2.12981 0.00002 0.00146 0.00098 0.00244 2.13226 A14 2.10700 0.00008 -0.00057 -0.00073 -0.00130 2.10569 A15 2.04637 -0.00010 -0.00088 -0.00024 -0.00113 2.04524 A16 2.07265 0.00019 -0.00258 -0.00238 -0.00496 2.06769 A17 2.10864 -0.00027 0.00245 0.00129 0.00374 2.11238 A18 2.10044 0.00008 -0.00014 0.00085 0.00064 2.10108 A19 2.75507 -0.00320 -0.01623 -0.02816 -0.04480 2.71027 A20 2.25013 0.00140 -0.02729 -0.01155 -0.04357 2.20656 A21 1.27057 -0.00467 -0.08183 -0.12747 -0.21149 1.05908 A22 1.18371 -0.00351 -0.08681 -0.11775 -0.20441 0.97930 A23 2.52898 -0.00090 0.02423 0.00677 0.02281 2.55179 A24 1.72372 -0.00049 -0.03036 -0.01735 -0.04803 1.67568 A25 1.85167 0.00283 0.01302 0.04540 0.07132 1.92299 A26 1.46015 -0.00152 -0.03269 -0.02592 -0.06234 1.39781 A27 1.47106 0.00120 -0.03339 -0.01516 -0.04107 1.42999 A28 2.94705 0.00178 -0.01198 -0.00248 -0.01564 2.93140 A29 2.47185 0.00115 -0.05334 -0.03243 -0.08909 2.38277 A30 3.32177 -0.00139 -0.03240 -0.05153 -0.08027 3.24150 A31 5.84766 -0.00206 0.10723 -0.14123 -0.03417 5.81348 D1 -0.00018 0.00000 -0.00029 -0.00154 -0.00180 -0.00198 D2 3.13732 0.00001 -0.00050 -0.00152 -0.00200 3.13532 D3 -3.13304 -0.00007 0.00039 -0.00166 -0.00127 -3.13430 D4 0.00446 -0.00006 0.00018 -0.00164 -0.00147 0.00299 D5 0.00008 0.00000 0.00073 0.00219 0.00292 0.00300 D6 -3.08394 -0.00009 0.00679 0.00679 0.01358 -3.07035 D7 3.13323 0.00006 0.00008 0.00231 0.00241 3.13564 D8 0.04921 -0.00002 0.00614 0.00690 0.01307 0.06228 D9 -0.00063 0.00001 -0.00070 -0.00047 -0.00119 -0.00183 D10 3.14014 -0.00003 0.00005 -0.00021 -0.00018 3.13997 D11 -3.13805 0.00000 -0.00048 -0.00049 -0.00099 -3.13904 D12 0.00272 -0.00004 0.00027 -0.00022 0.00003 0.00275 D13 0.00152 -0.00003 0.00123 0.00174 0.00295 0.00447 D14 3.13943 -0.00002 0.00092 0.00164 0.00255 -3.14120 D15 -3.13925 0.00002 0.00048 0.00148 0.00193 -3.13732 D16 -0.00134 0.00002 0.00017 0.00137 0.00153 0.00019 D17 -0.00167 0.00003 -0.00081 -0.00111 -0.00188 -0.00355 D18 3.13619 0.00002 0.00006 0.00088 0.00094 3.13713 D19 -3.13965 0.00002 -0.00051 -0.00101 -0.00148 -3.14113 D20 -0.00179 0.00002 0.00035 0.00099 0.00133 -0.00046 D21 0.00086 -0.00001 -0.00017 -0.00085 -0.00105 -0.00019 D22 3.08516 0.00006 -0.00614 -0.00540 -0.01154 3.07362 D23 -3.13712 -0.00001 -0.00101 -0.00278 -0.00378 -3.14090 D24 -0.05283 0.00006 -0.00698 -0.00733 -0.01426 -0.06709 D25 0.73227 -0.00094 -0.08893 -0.05832 -0.14086 0.59142 D26 -1.27461 0.00078 -0.00371 -0.01977 -0.02958 -1.30419 D27 -2.35083 -0.00103 -0.08271 -0.05355 -0.12981 -2.48064 D28 1.92547 0.00069 0.00250 -0.01500 -0.01853 1.90694 D29 2.97626 -0.00194 0.04006 -0.01062 0.03778 3.01404 D30 -2.42046 -0.00137 0.00699 0.02506 0.03239 -2.38808 D31 -0.90914 -0.00091 -0.09154 -0.06690 -0.16757 -1.07671 D32 2.03134 0.00118 0.05881 0.06285 0.10975 2.14109 D33 -2.04092 -0.00050 -0.04895 -0.03890 -0.08495 -2.12588 Item Value Threshold Converged? Maximum Force 0.009204 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.889177 0.001800 NO RMS Displacement 0.119845 0.001200 NO Predicted change in Energy=-2.489935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 21:17:45 2008, MaxMem= 62914560 cpu: 4.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563003 -0.584113 -0.989101 2 6 0 0.730160 -0.841104 0.375530 3 6 0 1.738783 -0.158347 1.084959 4 6 0 2.551449 0.763007 0.395410 5 6 0 2.332024 0.977947 -0.968328 6 7 0 1.350098 0.316483 -1.664040 7 1 0 1.886664 -0.339935 2.145040 8 1 0 -0.210130 -1.090761 -1.557808 9 1 0 0.080791 -1.556848 0.867952 10 1 0 3.339356 1.309845 0.902103 11 1 0 2.941357 1.685462 -1.522108 12 47 0 0.979754 0.781890 -3.732339 13 47 0 -0.536383 1.179936 -5.899262 14 47 0 1.605616 -0.962840 -6.089967 15 47 0 2.084681 1.722003 -6.014475 16 47 0 1.792715 -0.951616 -9.038347 17 47 0 3.600762 -2.256887 -7.555891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398643 0.000000 3 C 2.421871 1.409527 0.000000 4 C 2.772276 2.427067 1.408828 0.000000 5 C 2.360062 2.771437 2.420555 1.397902 0.000000 6 N 1.373366 2.425732 2.816653 2.425688 1.373218 7 H 3.410944 2.172518 1.085640 2.172470 3.410018 8 H 1.085290 2.164317 3.413484 3.857179 3.330103 9 H 2.151136 1.084643 2.179871 3.421867 3.855536 10 H 3.856405 3.422245 2.179646 1.084697 2.150207 11 H 3.330410 3.856676 3.412127 2.163291 1.085604 12 Ag 3.092734 4.423911 4.966541 4.416887 3.083314 13 Ag 5.331998 6.712805 7.466373 7.023634 5.708123 14 Ag 5.220088 6.525633 7.221115 6.777408 5.524989 15 Ag 5.734811 7.016865 7.352368 6.498012 5.106700 16 Ag 8.150927 9.474297 10.154482 9.618283 8.315002 17 Ag 7.426229 8.552908 9.084884 8.569947 7.447806 6 7 8 9 10 6 N 0.000000 7 H 3.902291 0.000000 8 H 2.103790 4.321037 0.000000 9 H 3.395805 2.524482 2.487204 0.000000 10 H 3.395439 2.525268 4.940943 4.340201 0.000000 11 H 2.103889 4.320021 4.200066 4.940425 2.485215 12 Ag 2.152120 6.051823 3.106643 5.238369 5.227285 13 Ag 4.716086 8.537679 4.910268 7.325713 7.829227 14 Ag 4.614194 8.263312 4.884032 7.147767 7.553806 15 Ag 4.630484 8.418342 5.748015 7.882527 7.041529 16 Ag 7.495624 11.200496 7.745271 10.071333 10.311103 17 Ag 6.811874 10.035980 7.201371 9.156494 9.183004 11 12 13 14 15 11 H 0.000000 12 Ag 3.090218 0.000000 13 Ag 5.613351 2.674447 0.000000 14 Ag 5.446378 2.999032 3.035789 0.000000 15 Ag 4.573465 2.704222 2.679009 2.728293 0.000000 16 Ag 8.047819 5.640892 4.452197 2.954332 4.046886 17 Ag 7.237642 5.542869 5.627800 2.793581 4.528358 16 17 16 Ag 0.000000 17 Ag 2.677768 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2606684 0.0960913 0.0804613 Leave Link 202 at Fri May 23 21:17:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1490.7971287200 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 21:17:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3701 LenP2D= 15855. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 21:18:08 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 21:18:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8768.21673101607 Leave Link 401 at Fri May 23 21:18:45 2008, MaxMem= 62914560 cpu: 35.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51073090295 DIIS: error= 3.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51073090295 IErMin= 1 ErrMin= 3.87D-03 ErrMax= 3.87D-03 EMaxC= 1.00D-01 BMatC= 4.21D-03 BMatP= 4.21D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.58D-03 MaxDP=4.46D-02 OVMax= 3.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 9.99D-01 E= -1122.51857739402 Delta-E= -0.007846491066 Rises=F Damp=F DIIS: error= 6.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.51857739402 IErMin= 2 ErrMin= 6.83D-04 ErrMax= 6.83D-04 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 4.21D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 Coeff-Com: 0.815D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.809D-01 0.919D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=7.06D-03 DE=-7.85D-03 OVMax= 1.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-04 CP: 9.99D-01 9.76D-01 E= -1122.51875625962 Delta-E= -0.000178865601 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.51875625962 IErMin= 2 ErrMin= 6.83D-04 ErrMax= 7.21D-04 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 Coeff-Com: -0.136D-01 0.476D+00 0.538D+00 Coeff-En: 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.135D-01 0.475D+00 0.539D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.86D-03 DE=-1.79D-04 OVMax= 8.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.13D-05 CP: 9.99D-01 1.01D+00 6.98D-01 E= -1122.51905698313 Delta-E= -0.000300723510 Rises=F Damp=F DIIS: error= 4.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.51905698313 IErMin= 4 ErrMin= 4.70D-04 ErrMax= 4.70D-04 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03 Coeff-Com: -0.121D-01 0.222D+00 0.322D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.121D-01 0.221D+00 0.320D+00 0.471D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=1.36D-03 DE=-3.01D-04 OVMax= 2.20D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 9.99D-01 1.01D+00 6.92D-01 7.09D-01 E= -1122.51908828488 Delta-E= -0.000031301747 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.51908828488 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.568D-02 0.797D-01 0.133D+00 0.275D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D-02 0.795D-01 0.133D+00 0.275D+00 0.519D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=4.50D-04 DE=-3.13D-05 OVMax= 8.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.99D-01 1.01D+00 6.95D-01 6.93D-01 7.86D-01 E= -1122.51909076177 Delta-E= -0.000002476891 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.51909076177 IErMin= 6 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.425D-02 0.208D-01 0.828D-01 0.330D+00 0.563D+00 Coeff: -0.119D-02 0.425D-02 0.208D-01 0.828D-01 0.330D+00 0.563D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=1.36D-04 DE=-2.48D-06 OVMax= 3.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.86D-06 CP: 9.99D-01 1.01D+00 6.96D-01 7.12D-01 8.43D-01 CP: 7.90D-01 E= -1122.51909125193 Delta-E= -0.000000490166 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.51909125193 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.796D-02-0.651D-02 0.924D-02 0.119D+00 0.311D+00 Coeff-Com: 0.575D+00 Coeff: 0.101D-03-0.796D-02-0.651D-02 0.924D-02 0.119D+00 0.311D+00 Coeff: 0.575D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=3.94D-05 DE=-4.90D-07 OVMax= 9.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.99D-01 1.01D+00 7.00D-01 7.17D-01 8.48D-01 CP: 8.13D-01 7.63D-01 E= -1122.51909130219 Delta-E= -0.000000050254 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.51909130219 IErMin= 8 ErrMin= 8.10D-06 ErrMax= 8.10D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.464D-02-0.504D-02-0.960D-03 0.396D-01 0.119D+00 Coeff-Com: 0.318D+00 0.534D+00 Coeff: 0.140D-03-0.464D-02-0.504D-02-0.960D-03 0.396D-01 0.119D+00 Coeff: 0.318D+00 0.534D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=1.60D-05 DE=-5.03D-08 OVMax= 3.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 9.99D-01 1.01D+00 7.00D-01 7.19D-01 8.54D-01 CP: 8.16D-01 7.71D-01 7.14D-01 E= -1122.51909130836 Delta-E= -0.000000006175 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.51909130836 IErMin= 9 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-04-0.177D-02-0.214D-02-0.156D-02 0.941D-02 0.323D-01 Coeff-Com: 0.113D+00 0.288D+00 0.563D+00 Coeff: 0.668D-04-0.177D-02-0.214D-02-0.156D-02 0.941D-02 0.323D-01 Coeff: 0.113D+00 0.288D+00 0.563D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=4.37D-06 DE=-6.17D-09 OVMax= 1.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 9.99D-01 1.01D+00 6.99D-01 7.20D-01 8.56D-01 CP: 8.16D-01 7.76D-01 7.45D-01 9.38D-01 E= -1122.51909130917 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.51909130917 IErMin=10 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-05-0.372D-04-0.137D-03-0.495D-03-0.183D-02-0.345D-02 Coeff-Com: -0.336D-02 0.372D-01 0.231D+00 0.741D+00 Coeff: 0.780D-05-0.372D-04-0.137D-03-0.495D-03-0.183D-02-0.345D-02 Coeff: -0.336D-02 0.372D-01 0.231D+00 0.741D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=2.52D-06 DE=-8.04D-10 OVMax= 7.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 9.99D-01 1.01D+00 7.00D-01 7.20D-01 8.56D-01 CP: 8.18D-01 7.80D-01 7.58D-01 9.86D-01 8.03D-01 E= -1122.51909130874 Delta-E= 0.000000000423 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.51909130917 IErMin=11 ErrMin= 9.99D-08 ErrMax= 9.99D-08 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.123D-03 0.109D-03-0.719D-04-0.161D-02-0.445D-02 Coeff-Com: -0.108D-01-0.164D-02 0.688D-01 0.368D+00 0.582D+00 Coeff: -0.179D-05 0.123D-03 0.109D-03-0.719D-04-0.161D-02-0.445D-02 Coeff: -0.108D-01-0.164D-02 0.688D-01 0.368D+00 0.582D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=6.36D-07 DE= 4.23D-10 OVMax= 1.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 9.99D-01 1.01D+00 7.00D-01 7.20D-01 8.56D-01 CP: 8.19D-01 7.81D-01 7.61D-01 9.97D-01 8.63D-01 CP: 8.22D-01 E= -1122.51909130854 Delta-E= 0.000000000199 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.51909130917 IErMin=12 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 3.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.568D-04 0.598D-04 0.198D-04-0.505D-03-0.157D-02 Coeff-Com: -0.460D-02-0.490D-02 0.484D-02 0.939D-01 0.271D+00 0.642D+00 Coeff: -0.143D-05 0.568D-04 0.598D-04 0.198D-04-0.505D-03-0.157D-02 Coeff: -0.460D-02-0.490D-02 0.484D-02 0.939D-01 0.271D+00 0.642D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.90D-07 DE= 1.99D-10 OVMax= 6.13D-07 SCF Done: E(RB+HF-LYP) = -1122.51909131 A.U. after 12 cycles Convg = 0.6937D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708313226478D+02 PE=-5.396687299048D+03 EE= 2.212539756371D+03 Leave Link 502 at Fri May 23 21:29:17 2008, MaxMem= 62914560 cpu: 629.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3701 LenP2D= 15855. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 21:29:46 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 21:29:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 21:32:32 2008, MaxMem= 62914560 cpu: 164.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.03386399D+00-2.60804513D-02-1.95391146D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001447215 0.002879215 -0.003773536 2 6 0.000864467 0.000205172 0.001759023 3 6 -0.000276511 -0.000412264 -0.000661766 4 6 -0.000037120 -0.000556986 0.002090290 5 6 -0.002305588 -0.001246546 -0.004597892 6 7 0.001230153 -0.001453693 0.011866563 7 1 -0.000005394 0.000052255 0.000071410 8 1 0.000228352 0.000080734 -0.000053551 9 1 0.000071799 -0.000107043 0.000264799 10 1 -0.000045360 -0.000017760 0.000337781 11 1 -0.000414252 -0.000164644 0.000125205 12 47 0.000943068 -0.004031280 0.011546647 13 47 -0.012680382 0.000698962 -0.006158907 14 47 -0.001332822 -0.005086128 -0.008835245 15 47 0.010806106 0.012998997 -0.007658486 16 47 -0.001319803 -0.000617190 0.002195070 17 47 0.002826072 -0.003221801 0.001482594 ------------------------------------------------------------------- Cartesian Forces: Max 0.012998997 RMS 0.004502942 Leave Link 716 at Fri May 23 21:32:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012097253 RMS 0.003549770 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 11 Trust test=-3.19D-01 RLast= 6.48D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.43862. Iteration 1 RMS(Cart)= 0.05371125 RMS(Int)= 0.00284483 Iteration 2 RMS(Cart)= 0.00197545 RMS(Int)= 0.00053987 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00053985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64305 0.00166 0.00101 0.00000 0.00102 2.64407 R2 2.59529 -0.00367 -0.00141 0.00000 -0.00141 2.59387 R3 2.05090 -0.00017 -0.00033 0.00000 -0.00033 2.05057 R4 2.66362 -0.00117 -0.00017 0.00000 -0.00016 2.66346 R5 2.04968 0.00015 0.00007 0.00000 0.00006 2.04974 R6 2.66230 -0.00062 -0.00037 0.00000 -0.00038 2.66192 R7 2.05156 0.00006 0.00003 0.00000 0.00003 2.05159 R8 2.64165 0.00235 0.00076 0.00000 0.00075 2.64240 R9 2.04978 0.00012 0.00006 0.00000 0.00007 2.04985 R10 2.59501 -0.00349 -0.00161 0.00000 -0.00161 2.59340 R11 2.05149 -0.00040 -0.00034 0.00000 -0.00034 2.05116 R12 4.06692 0.00689 -0.01202 0.00000 -0.01207 4.05485 R13 5.05397 0.01210 0.01541 0.00000 0.01517 5.06914 R14 5.66735 0.00797 -0.00800 0.00000 -0.00820 5.65915 R15 5.73681 -0.00139 -0.05552 0.00000 -0.05474 5.68207 R16 5.06259 0.00923 0.03124 0.00000 0.03088 5.09347 R17 5.15573 0.01071 0.02138 0.00000 0.02136 5.17708 R18 5.58288 -0.00111 -0.05642 0.00000 -0.05698 5.52590 R19 5.27910 0.00281 0.02132 0.00000 0.02127 5.30037 R20 7.64751 -0.00205 -0.17937 0.00000 -0.17907 7.46844 R21 5.06025 0.00080 0.00681 0.00000 0.00705 5.06730 A1 2.13116 0.00024 -0.00131 0.00000 -0.00133 2.12983 A2 2.10672 0.00005 0.00049 0.00000 0.00049 2.10721 A3 2.04527 -0.00029 0.00083 0.00000 0.00084 2.04611 A4 2.08012 -0.00025 0.00004 0.00000 0.00004 2.08017 A5 2.08593 0.00036 0.00027 0.00000 0.00027 2.08620 A6 2.11712 -0.00011 -0.00031 0.00000 -0.00031 2.11681 A7 2.07511 -0.00045 0.00018 0.00000 0.00018 2.07529 A8 2.10356 0.00024 0.00006 0.00000 0.00006 2.10362 A9 2.10452 0.00021 -0.00023 0.00000 -0.00024 2.10428 A10 2.08002 -0.00030 0.00000 0.00000 -0.00001 2.08001 A11 2.11773 -0.00018 -0.00024 0.00000 -0.00023 2.11750 A12 2.08543 0.00048 0.00024 0.00000 0.00024 2.08567 A13 2.13226 -0.00019 -0.00107 0.00000 -0.00106 2.13120 A14 2.10569 0.00022 0.00057 0.00000 0.00057 2.10626 A15 2.04524 -0.00004 0.00050 0.00000 0.00049 2.04573 A16 2.06769 0.00095 0.00218 0.00000 0.00218 2.06987 A17 2.11238 -0.00107 -0.00164 0.00000 -0.00156 2.11082 A18 2.10108 0.00013 -0.00028 0.00000 -0.00035 2.10073 A19 2.71027 0.00177 0.01965 0.00000 0.01922 2.72949 A20 2.20656 0.00266 0.01911 0.00000 0.01995 2.22651 A21 1.05908 0.01189 0.09276 0.00000 0.09377 1.15285 A22 0.97930 0.01141 0.08966 0.00000 0.09042 1.06971 A23 2.55179 -0.00285 -0.01000 0.00000 -0.00780 2.54399 A24 1.67568 0.00416 0.02107 0.00000 0.02053 1.69621 A25 1.92299 -0.00551 -0.03128 0.00000 -0.03331 1.88968 A26 1.39781 0.00252 0.02734 0.00000 0.02731 1.42511 A27 1.42999 -0.00092 0.01801 0.00000 0.01692 1.44691 A28 2.93140 -0.00031 0.00686 0.00000 0.00786 2.93926 A29 2.38277 0.00294 0.03908 0.00000 0.03921 2.42198 A30 3.24150 0.00775 0.03521 0.00000 0.03497 3.27648 A31 5.81348 0.00340 0.01499 0.00000 0.01427 5.82775 D1 -0.00198 0.00002 0.00079 0.00000 0.00079 -0.00119 D2 3.13532 0.00005 0.00088 0.00000 0.00087 3.13619 D3 -3.13430 -0.00010 0.00056 0.00000 0.00056 -3.13375 D4 0.00299 -0.00006 0.00064 0.00000 0.00065 0.00364 D5 0.00300 -0.00006 -0.00128 0.00000 -0.00128 0.00172 D6 -3.07035 -0.00025 -0.00596 0.00000 -0.00595 -3.07630 D7 3.13564 0.00005 -0.00106 0.00000 -0.00106 3.13458 D8 0.06228 -0.00013 -0.00573 0.00000 -0.00573 0.05655 D9 -0.00183 0.00005 0.00052 0.00000 0.00052 -0.00130 D10 3.13997 -0.00002 0.00008 0.00000 0.00008 3.14004 D11 -3.13904 0.00001 0.00043 0.00000 0.00044 -3.13861 D12 0.00275 -0.00006 -0.00001 0.00000 -0.00001 0.00274 D13 0.00447 -0.00008 -0.00130 0.00000 -0.00130 0.00318 D14 -3.14120 -0.00005 -0.00112 0.00000 -0.00112 3.14086 D15 -3.13732 -0.00001 -0.00085 0.00000 -0.00085 -3.13817 D16 0.00019 0.00002 -0.00067 0.00000 -0.00067 -0.00048 D17 -0.00355 0.00004 0.00082 0.00000 0.00082 -0.00273 D18 3.13713 0.00002 -0.00041 0.00000 -0.00041 3.13671 D19 -3.14113 0.00001 0.00065 0.00000 0.00065 -3.14048 D20 -0.00046 0.00000 -0.00059 0.00000 -0.00059 -0.00104 D21 -0.00019 0.00003 0.00046 0.00000 0.00046 0.00027 D22 3.07362 0.00017 0.00506 0.00000 0.00505 3.07867 D23 -3.14090 0.00005 0.00166 0.00000 0.00166 -3.13924 D24 -0.06709 0.00018 0.00626 0.00000 0.00625 -0.06084 D25 0.59142 0.00092 0.06178 0.00000 0.06087 0.65229 D26 -1.30419 -0.00114 0.01297 0.00000 0.01387 -1.29031 D27 -2.48064 0.00070 0.05694 0.00000 0.05602 -2.42462 D28 1.90694 -0.00136 0.00813 0.00000 0.00903 1.91597 D29 3.01404 -0.00039 -0.01657 0.00000 -0.01801 2.99602 D30 -2.38808 -0.00392 -0.01421 0.00000 -0.01491 -2.40298 D31 -1.07671 0.00728 0.07350 0.00000 0.07428 -1.00243 D32 2.14109 -0.00728 -0.04814 0.00000 -0.04682 2.09427 D33 -2.12588 0.00274 0.03726 0.00000 0.03640 -2.08947 Item Value Threshold Converged? Maximum Force 0.012097 0.000450 NO RMS Force 0.003550 0.000300 NO Maximum Displacement 0.391586 0.001800 NO RMS Displacement 0.053262 0.001200 NO Predicted change in Energy=-2.961920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 21:32:36 2008, MaxMem= 62914560 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571213 -0.599028 -0.981087 2 6 0 0.740354 -0.862307 0.382652 3 6 0 1.738398 -0.170060 1.097656 4 6 0 2.538561 0.767254 0.415442 5 6 0 2.318594 0.987222 -0.947813 6 7 0 1.347552 0.315887 -1.647655 7 1 0 1.887578 -0.356247 2.156773 8 1 0 -0.194138 -1.112123 -1.554186 9 1 0 0.100627 -1.590159 0.869996 10 1 0 3.317348 1.322411 0.927238 11 1 0 2.917789 1.707053 -1.496410 12 47 0 0.980789 0.779457 -3.710361 13 47 0 -0.497310 1.234040 -5.902221 14 47 0 1.593043 -0.918215 -6.100181 15 47 0 2.125564 1.766376 -6.221693 16 47 0 1.757077 -1.001476 -9.018569 17 47 0 3.587663 -2.275965 -7.530255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399182 0.000000 3 C 2.422294 1.409443 0.000000 4 C 2.772630 2.426951 1.408628 0.000000 5 C 2.360220 2.771595 2.420717 1.398297 0.000000 6 N 1.372619 2.424660 2.815251 2.424583 1.372368 7 H 3.411441 2.172493 1.085656 2.172158 3.410153 8 H 1.085113 2.164954 3.413861 3.857348 3.329980 9 H 2.151813 1.084677 2.179634 3.421628 3.855737 10 H 3.856798 3.422055 2.179356 1.084732 2.150739 11 H 3.330163 3.856645 3.412285 2.163842 1.085426 12 Ag 3.084949 4.416555 4.959091 4.410108 3.076453 13 Ag 5.359052 6.739890 7.481188 7.024761 5.704069 14 Ag 5.229832 6.538909 7.238075 6.796186 5.541120 15 Ag 5.956098 7.241973 7.581066 6.724609 5.334619 16 Ag 8.134455 9.457064 10.150350 9.630144 8.331106 17 Ag 7.402884 8.527585 9.071685 8.572975 7.455701 6 7 8 9 10 6 N 0.000000 7 H 3.900906 0.000000 8 H 2.103510 4.321586 0.000000 9 H 3.395055 2.524189 2.488386 0.000000 10 H 3.394593 2.524656 4.941149 4.339773 0.000000 11 H 2.103299 4.320218 4.199427 4.940434 2.486296 12 Ag 2.145732 6.044448 3.099616 5.231581 5.221267 13 Ag 4.727352 8.553601 4.949930 7.361831 7.823103 14 Ag 4.626906 8.281295 4.888527 7.159762 7.574844 15 Ag 4.861178 8.646437 5.954192 8.103009 7.261176 16 Ag 7.498902 11.194714 7.715990 10.043610 10.332182 17 Ag 6.807406 10.020685 7.167284 9.121073 9.195139 11 12 13 14 15 11 H 0.000000 12 Ag 3.084475 0.000000 13 Ag 5.594446 2.682475 0.000000 14 Ag 5.462755 2.994693 3.006820 0.000000 15 Ag 4.791602 2.931094 2.695351 2.739594 0.000000 16 Ag 8.078754 5.652559 4.448755 2.924180 3.952126 17 Ag 7.260885 5.542832 5.626512 2.804836 4.493394 16 17 16 Ag 0.000000 17 Ag 2.681501 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2553093 0.0959144 0.0801583 Leave Link 202 at Fri May 23 21:32:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1484.1290744020 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 21:32:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3697 LenP2D= 15821. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 21:32:58 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 21:32:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8776.05114112421 Leave Link 401 at Fri May 23 21:33:35 2008, MaxMem= 62914560 cpu: 35.7 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51923769694 DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51923769694 IErMin= 1 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.95D-04 MaxDP=2.16D-02 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.95D-04 CP: 1.00D+00 E= -1122.52113584764 Delta-E= -0.001898150703 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52113584764 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.490D-01 0.951D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.488D-01 0.951D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=3.50D-03 DE=-1.90D-03 OVMax= 6.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 9.99D-01 9.95D-01 E= -1122.52108842016 Delta-E= 0.000047427480 Rises=F Damp=F DIIS: error= 9.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.52113584764 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 9.55D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 6.63D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.148D-01 0.599D+00 0.416D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.361D-02 0.597D+00 0.407D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.81D-05 MaxDP=2.94D-03 DE= 4.74D-05 OVMax= 4.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-05 CP: 9.99D-01 1.02D+00 6.17D-01 E= -1122.52122384420 Delta-E= -0.000135424040 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52122384420 IErMin= 4 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 8.44D-06 BMatP= 6.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.118D-01 0.282D+00 0.254D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.118D-01 0.281D+00 0.253D+00 0.478D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=7.35D-04 DE=-1.35D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 1.03D+00 6.05D-01 7.03D-01 E= -1122.52123325418 Delta-E= -0.000009409981 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52123325418 IErMin= 5 ErrMin= 8.26D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.868D-01 0.924D-01 0.265D+00 0.561D+00 Coeff: -0.497D-02 0.868D-01 0.924D-01 0.265D+00 0.561D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=1.46D-04 DE=-9.41D-06 OVMax= 3.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.92D-06 CP: 1.00D+00 1.03D+00 6.10D-01 7.01D-01 8.38D-01 E= -1122.52123393197 Delta-E= -0.000000677790 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52123393197 IErMin= 6 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03-0.948D-02 0.661D-03 0.541D-01 0.293D+00 0.662D+00 Coeff: -0.328D-03-0.948D-02 0.661D-03 0.541D-01 0.293D+00 0.662D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=5.63D-05 DE=-6.78D-07 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.03D+00 6.14D-01 7.25D-01 8.81D-01 CP: 8.19D-01 E= -1122.52123401950 Delta-E= -0.000000087524 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52123401950 IErMin= 7 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.111D-01-0.641D-02 0.784D-02 0.111D+00 0.340D+00 Coeff-Com: 0.559D+00 Coeff: 0.204D-03-0.111D-01-0.641D-02 0.784D-02 0.111D+00 0.340D+00 Coeff: 0.559D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=1.62D-05 DE=-8.75D-08 OVMax= 4.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 1.03D+00 6.16D-01 7.32D-01 8.86D-01 CP: 8.17D-01 7.88D-01 E= -1122.52123402641 Delta-E= -0.000000006915 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52123402641 IErMin= 8 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.538D-02-0.352D-02-0.191D-03 0.366D-01 0.128D+00 Coeff-Com: 0.303D+00 0.541D+00 Coeff: 0.136D-03-0.538D-02-0.352D-02-0.191D-03 0.366D-01 0.128D+00 Coeff: 0.303D+00 0.541D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=6.75D-06 DE=-6.92D-09 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.03D+00 6.16D-01 7.32D-01 8.92D-01 CP: 8.22D-01 7.90D-01 7.75D-01 E= -1122.52123402762 Delta-E= -0.000000001203 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52123402762 IErMin= 9 ErrMin= 7.65D-07 ErrMax= 7.65D-07 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-04-0.146D-02-0.105D-02-0.113D-02 0.518D-02 0.248D-01 Coeff-Com: 0.848D-01 0.287D+00 0.602D+00 Coeff: 0.473D-04-0.146D-02-0.105D-02-0.113D-02 0.518D-02 0.248D-01 Coeff: 0.848D-01 0.287D+00 0.602D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.97D-06 DE=-1.20D-09 OVMax= 5.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 1.03D+00 6.16D-01 7.32D-01 8.94D-01 CP: 8.24D-01 7.95D-01 8.33D-01 9.61D-01 E= -1122.52123402684 Delta-E= 0.000000000777 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.52123402762 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 7.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-06 0.173D-03 0.736D-04-0.375D-03-0.306D-02-0.780D-02 Coeff-Com: -0.112D-01 0.425D-01 0.255D+00 0.725D+00 Coeff: 0.376D-06 0.173D-03 0.736D-04-0.375D-03-0.306D-02-0.780D-02 Coeff: -0.112D-01 0.425D-01 0.255D+00 0.725D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=7.15D-07 DE= 7.77D-10 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.03D+00 6.16D-01 7.32D-01 8.93D-01 CP: 8.25D-01 8.02D-01 8.46D-01 9.91D-01 8.08D-01 E= -1122.52123402761 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.52123402762 IErMin=11 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.155D-03 0.897D-04-0.773D-04-0.155D-02-0.494D-02 Coeff-Com: -0.102D-01 0.491D-02 0.803D-01 0.332D+00 0.599D+00 Coeff: -0.245D-05 0.155D-03 0.897D-04-0.773D-04-0.155D-02-0.494D-02 Coeff: -0.102D-01 0.491D-02 0.803D-01 0.332D+00 0.599D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=1.54D-07 DE=-7.71D-10 OVMax= 5.39D-07 SCF Done: E(RB+HF-LYP) = -1122.52123403 A.U. after 11 cycles Convg = 0.7292D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708190665974D+02 PE=-5.383502637860D+03 EE= 2.206033262833D+03 Leave Link 502 at Fri May 23 21:43:11 2008, MaxMem= 62914560 cpu: 573.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3697 LenP2D= 15821. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 21:43:40 2008, MaxMem= 62914560 cpu: 28.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 21:43:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 21:46:25 2008, MaxMem= 62914560 cpu: 163.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.11450949D+00 2.92919382D-02-1.95749706D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346846 0.002480256 -0.002729010 2 6 0.000712300 0.000198396 0.001378511 3 6 -0.000315362 -0.000431557 -0.000584499 4 6 0.000067943 -0.000415446 0.001784430 5 6 -0.001914312 -0.001041587 -0.003748998 6 7 0.001296824 -0.001633359 0.011500034 7 1 -0.000028114 0.000042723 0.000062519 8 1 0.000208295 0.000064833 -0.000085061 9 1 0.000047997 -0.000086921 0.000209956 10 1 -0.000042020 -0.000021955 0.000273941 11 1 -0.000318927 -0.000164491 0.000088066 12 47 0.004361763 0.000304460 -0.000597542 13 47 -0.010270847 0.001072170 -0.004655145 14 47 -0.001175577 -0.004025413 -0.007400256 15 47 0.004625215 0.007121160 0.001429434 16 47 -0.000963118 -0.000709721 0.001651321 17 47 0.002361094 -0.002753549 0.001422300 ------------------------------------------------------------------- Cartesian Forces: Max 0.011500034 RMS 0.003103452 Leave Link 716 at Fri May 23 21:46:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008064726 RMS 0.001722670 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 11 13 Eigenvalues --- 0.00372 0.00628 0.01350 0.01570 0.01719 Eigenvalues --- 0.01990 0.02011 0.02019 0.02042 0.02077 Eigenvalues --- 0.02123 0.02140 0.02162 0.03163 0.04610 Eigenvalues --- 0.06716 0.06978 0.07189 0.07812 0.08710 Eigenvalues --- 0.10287 0.11839 0.12243 0.14639 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16434 0.17635 Eigenvalues --- 0.22004 0.22123 0.24884 0.24962 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35432 0.41154 Eigenvalues --- 0.41960 0.44543 0.45825 0.51550 0.52845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80098851D-03. Quartic linear search produced a step of 0.00241. Iteration 1 RMS(Cart)= 0.05424039 RMS(Int)= 0.00211596 Iteration 2 RMS(Cart)= 0.00227253 RMS(Int)= 0.00065019 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00065020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64407 0.00124 0.00000 0.00047 0.00046 2.64453 R2 2.59387 -0.00303 0.00000 -0.00337 -0.00338 2.59050 R3 2.05057 -0.00013 0.00000 0.00009 0.00009 2.05066 R4 2.66346 -0.00106 0.00000 -0.00134 -0.00134 2.66212 R5 2.04974 0.00012 0.00000 0.00011 0.00011 2.04985 R6 2.66192 -0.00045 0.00000 0.00033 0.00034 2.66226 R7 2.05159 0.00005 0.00000 0.00005 0.00005 2.05164 R8 2.64240 0.00200 0.00000 0.00269 0.00270 2.64510 R9 2.04985 0.00009 0.00000 0.00005 0.00005 2.04989 R10 2.59340 -0.00281 0.00000 -0.00252 -0.00250 2.59090 R11 2.05116 -0.00033 0.00000 -0.00032 -0.00032 2.05084 R12 4.05485 0.00806 0.00004 0.08646 0.08707 4.14192 R13 5.06914 0.00723 -0.00005 0.09608 0.09675 5.16589 R14 5.65915 0.00215 0.00002 0.04084 0.03962 5.69877 R15 5.68207 0.00162 0.00017 0.05614 0.05646 5.73853 R16 5.09347 0.00451 -0.00010 0.04336 0.04307 5.13655 R17 5.17708 0.00369 -0.00007 0.01388 0.01365 5.19073 R18 5.52590 -0.00446 0.00017 -0.00537 -0.00548 5.52042 R19 5.30037 0.00118 -0.00007 0.03915 0.03949 5.33986 R20 7.46844 0.00255 0.00055 0.06131 0.06242 7.53085 R21 5.06730 0.00235 -0.00002 0.01234 0.01177 5.07907 A1 2.12983 0.00034 0.00000 0.00118 0.00119 2.13102 A2 2.10721 0.00000 0.00000 -0.00035 -0.00035 2.10686 A3 2.04611 -0.00034 0.00000 -0.00082 -0.00084 2.04528 A4 2.08017 -0.00020 0.00000 -0.00070 -0.00070 2.07946 A5 2.08620 0.00029 0.00000 0.00049 0.00049 2.08669 A6 2.11681 -0.00009 0.00000 0.00021 0.00022 2.11703 A7 2.07529 -0.00038 0.00000 0.00000 0.00000 2.07530 A8 2.10362 0.00019 0.00000 -0.00014 -0.00014 2.10348 A9 2.10428 0.00019 0.00000 0.00013 0.00014 2.10441 A10 2.08001 -0.00029 0.00000 -0.00056 -0.00056 2.07945 A11 2.11750 -0.00012 0.00000 -0.00045 -0.00045 2.11705 A12 2.08567 0.00041 0.00000 0.00101 0.00101 2.08668 A13 2.13120 -0.00009 0.00000 -0.00053 -0.00054 2.13066 A14 2.10626 0.00016 0.00000 -0.00014 -0.00014 2.10612 A15 2.04573 -0.00007 0.00000 0.00067 0.00068 2.04641 A16 2.06987 0.00063 -0.00001 0.00061 0.00060 2.07047 A17 2.11082 -0.00064 0.00001 -0.00152 -0.00158 2.10924 A18 2.10073 0.00002 0.00000 0.00098 0.00105 2.10178 A19 2.72949 -0.00226 -0.00006 -0.01410 -0.01265 2.71684 A20 2.22651 0.00174 -0.00006 0.01984 0.01900 2.24551 A21 1.15285 -0.00136 -0.00028 -0.04285 -0.04261 1.11024 A22 1.06971 -0.00049 -0.00027 -0.02938 -0.02946 1.04025 A23 2.54399 -0.00190 0.00004 -0.02597 -0.02689 2.51710 A24 1.69621 0.00072 -0.00007 0.02495 0.02633 1.72254 A25 1.88968 0.00116 0.00009 0.03724 0.03672 1.92640 A26 1.42511 -0.00080 -0.00008 0.01369 0.01457 1.43968 A27 1.44691 0.00097 -0.00006 0.02305 0.02237 1.46928 A28 2.93926 0.00120 -0.00002 0.01688 0.01679 2.95605 A29 2.42198 0.00180 -0.00012 0.03346 0.03489 2.45687 A30 3.27648 0.00045 -0.00011 -0.01394 -0.01815 3.25833 A31 5.82775 -0.00124 -0.00005 -0.20469 -0.20353 5.62422 D1 -0.00119 0.00002 0.00000 -0.00131 -0.00134 -0.00252 D2 3.13619 0.00004 0.00000 -0.00115 -0.00117 3.13503 D3 -3.13375 -0.00008 0.00000 -0.00203 -0.00204 -3.13578 D4 0.00364 -0.00006 0.00000 -0.00187 -0.00187 0.00177 D5 0.00172 -0.00004 0.00000 0.00139 0.00140 0.00312 D6 -3.07630 -0.00017 0.00002 0.00004 0.00006 -3.07624 D7 3.13458 0.00006 0.00000 0.00209 0.00208 3.13666 D8 0.05655 -0.00007 0.00002 0.00074 0.00074 0.05729 D9 -0.00130 0.00003 0.00000 -0.00006 -0.00005 -0.00135 D10 3.14004 -0.00003 0.00000 -0.00009 -0.00008 3.13997 D11 -3.13861 0.00001 0.00000 -0.00022 -0.00022 -3.13883 D12 0.00274 -0.00005 0.00000 -0.00025 -0.00025 0.00249 D13 0.00318 -0.00006 0.00000 0.00128 0.00129 0.00446 D14 3.14086 -0.00004 0.00000 0.00103 0.00105 -3.14128 D15 -3.13817 0.00000 0.00000 0.00131 0.00131 -3.13685 D16 -0.00048 0.00002 0.00000 0.00106 0.00107 0.00059 D17 -0.00273 0.00004 0.00000 -0.00123 -0.00125 -0.00398 D18 3.13671 0.00002 0.00000 0.00048 0.00049 3.13720 D19 -3.14048 0.00003 0.00000 -0.00099 -0.00101 -3.14150 D20 -0.00104 0.00000 0.00000 0.00072 0.00073 -0.00031 D21 0.00027 0.00001 0.00000 -0.00010 -0.00009 0.00018 D22 3.07867 0.00011 -0.00002 0.00115 0.00115 3.07982 D23 -3.13924 0.00003 -0.00001 -0.00175 -0.00177 -3.14101 D24 -0.06084 0.00013 -0.00002 -0.00051 -0.00053 -0.06137 D25 0.65229 -0.00058 -0.00019 -0.01742 -0.01765 0.63464 D26 -1.29031 0.00046 -0.00004 -0.04005 -0.04021 -1.33052 D27 -2.42462 -0.00074 -0.00018 -0.01877 -0.01900 -2.44362 D28 1.91597 0.00031 -0.00002 -0.04141 -0.04156 1.87441 D29 2.99602 -0.00172 0.00005 -0.04138 -0.04014 2.95588 D30 -2.40298 -0.00212 0.00004 0.00496 0.00587 -2.39711 D31 -1.00243 0.00091 -0.00022 0.05210 0.05218 -0.95025 D32 2.09427 -0.00101 0.00015 -0.00005 -0.00093 2.09334 D33 -2.08947 0.00050 -0.00012 0.02526 0.02591 -2.06356 Item Value Threshold Converged? Maximum Force 0.008065 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.215859 0.001800 NO RMS Displacement 0.054152 0.001200 NO Predicted change in Energy=-1.521121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 21:46:30 2008, MaxMem= 62914560 cpu: 3.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553224 -0.585419 -0.947442 2 6 0 0.726689 -0.836902 0.418228 3 6 0 1.746375 -0.160530 1.116289 4 6 0 2.563091 0.749132 0.416127 5 6 0 2.335288 0.958682 -0.948945 6 7 0 1.343210 0.302395 -1.630733 7 1 0 1.899745 -0.337508 2.176412 8 1 0 -0.227627 -1.088152 -1.508784 9 1 0 0.073823 -1.543491 0.919377 10 1 0 3.359662 1.290677 0.915027 11 1 0 2.946852 1.656745 -1.511510 12 47 0 0.958759 0.756377 -3.740264 13 47 0 -0.586752 1.199676 -5.951109 14 47 0 1.579087 -0.917497 -6.170805 15 47 0 2.056547 1.787453 -6.187313 16 47 0 1.871305 -0.950326 -9.077247 17 47 0 3.631425 -2.287192 -7.547980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399425 0.000000 3 C 2.421390 1.408733 0.000000 4 C 2.771267 2.426496 1.408807 0.000000 5 C 2.357966 2.771440 2.421703 1.399725 0.000000 6 N 1.370832 2.424117 2.814777 2.424319 1.371045 7 H 3.410725 2.171788 1.085681 2.172422 3.411402 8 H 1.085160 2.164999 3.412942 3.856035 3.327384 9 H 2.152381 1.084736 2.179171 3.421380 3.855610 10 H 3.855467 3.421396 2.179267 1.084756 2.152662 11 H 3.327901 3.856331 3.413057 2.164906 1.085256 12 Ag 3.124856 4.459311 5.004714 4.455280 3.118849 13 Ag 5.433488 6.814781 7.565828 7.118020 5.798107 14 Ag 5.333497 6.644429 7.328214 6.865391 5.599974 15 Ag 5.945313 7.231109 7.565279 6.703739 5.310843 16 Ag 8.244041 9.564887 10.224850 9.669068 8.362349 17 Ag 7.479201 8.602401 9.118424 8.589971 7.467457 6 7 8 9 10 6 N 0.000000 7 H 3.900456 0.000000 8 H 2.101434 4.320862 0.000000 9 H 3.394364 2.523593 2.488809 0.000000 10 H 3.394653 2.524566 4.939871 4.339270 0.000000 11 H 2.102413 4.321371 4.196639 4.940144 2.488474 12 Ag 2.191808 6.090081 3.128786 5.271125 5.265125 13 Ag 4.816173 8.637257 5.009729 7.427308 7.919993 14 Ag 4.707019 8.373484 5.002777 7.275189 7.632529 15 Ag 4.845272 8.630871 5.947704 8.095148 7.237964 16 Ag 7.569595 11.270368 7.855326 10.174246 10.348084 17 Ag 6.852422 10.067958 7.266489 9.214432 9.192251 11 12 13 14 15 11 H 0.000000 12 Ag 3.119378 0.000000 13 Ag 5.692566 2.733671 0.000000 14 Ag 5.496047 3.015658 3.036700 0.000000 15 Ag 4.761602 2.873379 2.718144 2.746816 0.000000 16 Ag 8.074279 5.677056 4.520762 2.921279 3.985157 17 Ag 7.243082 5.559241 5.700988 2.825733 4.575411 16 17 16 Ag 0.000000 17 Ag 2.687730 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2501185 0.0948545 0.0787862 Leave Link 202 at Fri May 23 21:46:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1474.9259766946 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 21:46:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15733. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 21:46:52 2008, MaxMem= 62914560 cpu: 18.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 21:46:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8786.54820360063 Leave Link 401 at Fri May 23 21:47:29 2008, MaxMem= 62914560 cpu: 35.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52131097740 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52131097740 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.96D-04 MaxDP=9.30D-03 OVMax= 1.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.96D-04 CP: 1.00D+00 E= -1122.52323409683 Delta-E= -0.001923119436 Rises=F Damp=F DIIS: error= 7.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52323409683 IErMin= 2 ErrMin= 7.08D-04 ErrMax= 7.08D-04 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 Coeff-Com: 0.405D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.403D-01 0.960D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=4.52D-03 DE=-1.92D-03 OVMax= 6.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 1.02D+00 E= -1122.52315375363 Delta-E= 0.000080343207 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.52323409683 IErMin= 2 ErrMin= 7.08D-04 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 6.11D-05 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.460D-01 0.653D+00 0.393D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.940D-02 0.658D+00 0.351D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=3.14D-03 DE= 8.03D-05 OVMax= 4.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-05 CP: 1.00D+00 1.04D+00 5.65D-01 E= -1122.52331085847 Delta-E= -0.000157104845 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52331085847 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 6.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.275D-01 0.317D+00 0.190D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.275D-01 0.317D+00 0.190D+00 0.521D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=5.27D-04 DE=-1.57D-04 OVMax= 6.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.05D+00 5.39D-01 7.80D-01 E= -1122.52331414561 Delta-E= -0.000003287135 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52331414561 IErMin= 5 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 3.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.492D-01 0.277D-01 0.286D+00 0.643D+00 Coeff: -0.629D-02 0.492D-01 0.277D-01 0.286D+00 0.643D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.53D-04 DE=-3.29D-06 OVMax= 3.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 1.05D+00 5.40D-01 8.23D-01 7.31D-01 E= -1122.52331467640 Delta-E= -0.000000530790 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52331467640 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-03-0.669D-02-0.449D-02 0.891D-01 0.318D+00 0.605D+00 Coeff: -0.473D-03-0.669D-02-0.449D-02 0.891D-01 0.318D+00 0.605D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.76D-05 DE=-5.31D-07 OVMax= 8.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.05D+00 5.42D-01 8.31D-01 7.89D-01 CP: 7.51D-01 E= -1122.52331472737 Delta-E= -0.000000050970 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52331472737 IErMin= 7 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.771D-02-0.454D-02 0.158D-01 0.895D-01 0.276D+00 Coeff-Com: 0.630D+00 Coeff: 0.346D-03-0.771D-02-0.454D-02 0.158D-01 0.895D-01 0.276D+00 Coeff: 0.630D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.15D-05 DE=-5.10D-08 OVMax= 2.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.05D+00 5.44D-01 8.38D-01 7.90D-01 CP: 7.44D-01 7.99D-01 E= -1122.52331473065 Delta-E= -0.000000003287 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52331473065 IErMin= 8 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.332D-02-0.187D-02 0.167D-02 0.208D-01 0.922D-01 Coeff-Com: 0.314D+00 0.577D+00 Coeff: 0.196D-03-0.332D-02-0.187D-02 0.167D-02 0.208D-01 0.922D-01 Coeff: 0.314D+00 0.577D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=4.93D-06 DE=-3.29D-09 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.05D+00 5.44D-01 8.38D-01 7.91D-01 CP: 7.55D-01 7.91D-01 6.75D-01 E= -1122.52331472990 Delta-E= 0.000000000754 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.52331473065 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-04-0.116D-02-0.626D-03-0.832D-03 0.220D-02 0.246D-01 Coeff-Com: 0.118D+00 0.357D+00 0.501D+00 Coeff: 0.812D-04-0.116D-02-0.626D-03-0.832D-03 0.220D-02 0.246D-01 Coeff: 0.118D+00 0.357D+00 0.501D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=1.77D-06 DE= 7.54D-10 OVMax= 4.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 1.05D+00 5.44D-01 8.38D-01 7.92D-01 CP: 7.57D-01 7.91D-01 7.16D-01 7.63D-01 E= -1122.52331472944 Delta-E= 0.000000000460 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1122.52331473065 IErMin=10 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-05-0.504D-04-0.159D-04-0.329D-03-0.118D-02-0.169D-02 Coeff-Com: 0.490D-02 0.652D-01 0.163D+00 0.770D+00 Coeff: 0.738D-05-0.504D-04-0.159D-04-0.329D-03-0.118D-02-0.169D-02 Coeff: 0.490D-02 0.652D-01 0.163D+00 0.770D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=4.36D-07 DE= 4.60D-10 OVMax= 1.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.05D+00 5.44D-01 8.38D-01 7.91D-01 CP: 7.57D-01 7.96D-01 7.27D-01 7.68D-01 8.70D-01 E= -1122.52331472972 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1122.52331473065 IErMin=11 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-06 0.501D-04 0.341D-04-0.151D-03-0.872D-03-0.259D-02 Coeff-Com: -0.466D-02 0.139D-01 0.564D-01 0.419D+00 0.519D+00 Coeff: -0.991D-06 0.501D-04 0.341D-04-0.151D-03-0.872D-03-0.259D-02 Coeff: -0.466D-02 0.139D-01 0.564D-01 0.419D+00 0.519D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=1.69D-07 DE=-2.83D-10 OVMax= 3.17D-07 SCF Done: E(RB+HF-LYP) = -1122.52331473 A.U. after 11 cycles Convg = 0.5399D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708136484097D+02 PE=-5.365289597152D+03 EE= 2.197026657317D+03 Leave Link 502 at Fri May 23 21:56:57 2008, MaxMem= 62914560 cpu: 565.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15733. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 21:57:26 2008, MaxMem= 62914560 cpu: 27.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 21:57:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 22:00:09 2008, MaxMem= 62914560 cpu: 161.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.06247795D+00 4.25733541D-02-1.97144822D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339285 0.001645228 -0.002988142 2 6 0.000482527 0.000017434 0.001206738 3 6 0.000089602 -0.000097424 -0.000362700 4 6 -0.000221325 -0.000351263 0.001062038 5 6 -0.001294821 -0.000866633 -0.002761353 6 7 0.000384489 0.000132571 0.004282705 7 1 0.000029998 0.000061116 0.000041028 8 1 0.000167523 0.000047079 0.000023732 9 1 0.000076840 -0.000081143 0.000137313 10 1 -0.000041227 0.000036309 0.000176770 11 1 -0.000308324 -0.000050964 0.000074341 12 47 0.003017202 -0.001117256 0.004309224 13 47 -0.006035943 0.000110116 -0.001840206 14 47 -0.000228587 -0.003580616 -0.007772359 15 47 0.003269321 0.006944136 0.000679662 16 47 -0.000789426 -0.000880991 0.002014271 17 47 0.001062867 -0.001967700 0.001716939 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772359 RMS 0.002251220 Leave Link 716 at Fri May 23 22:00:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004120172 RMS 0.001165635 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 11 13 14 Trust test= 1.37D+00 RLast= 2.97D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00351 0.00611 0.01563 0.01639 0.01776 Eigenvalues --- 0.01990 0.02010 0.02019 0.02041 0.02077 Eigenvalues --- 0.02123 0.02144 0.02161 0.03207 0.04109 Eigenvalues --- 0.05111 0.06793 0.07209 0.07542 0.08343 Eigenvalues --- 0.09192 0.11912 0.12775 0.15866 0.16000 Eigenvalues --- 0.16000 0.16004 0.16187 0.16419 0.17522 Eigenvalues --- 0.22008 0.22134 0.24938 0.25070 0.35285 Eigenvalues --- 0.35398 0.35404 0.35405 0.35428 0.41199 Eigenvalues --- 0.41956 0.44543 0.45756 0.51551 0.52035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74874731D-03. Quartic linear search produced a step of 1.06656. Iteration 1 RMS(Cart)= 0.10441923 RMS(Int)= 0.01505430 Iteration 2 RMS(Cart)= 0.02084757 RMS(Int)= 0.00253850 Iteration 3 RMS(Cart)= 0.00128177 RMS(Int)= 0.00242807 Iteration 4 RMS(Cart)= 0.00001939 RMS(Int)= 0.00242806 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00242806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64453 0.00127 0.00049 0.00258 0.00306 2.64759 R2 2.59050 -0.00221 -0.00360 -0.00401 -0.00765 2.58285 R3 2.05066 -0.00016 0.00009 -0.00031 -0.00022 2.05044 R4 2.66212 -0.00041 -0.00143 0.00033 -0.00110 2.66102 R5 2.04985 0.00007 0.00012 0.00012 0.00023 2.05008 R6 2.66226 -0.00047 0.00036 -0.00068 -0.00033 2.66193 R7 2.05164 0.00004 0.00005 0.00001 0.00007 2.05171 R8 2.64510 0.00107 0.00288 0.00085 0.00375 2.64884 R9 2.04989 0.00007 0.00005 0.00020 0.00026 2.05015 R10 2.59090 -0.00233 -0.00267 -0.00460 -0.00722 2.58368 R11 2.05084 -0.00024 -0.00034 -0.00040 -0.00074 2.05010 R12 4.14192 0.00061 0.09287 -0.01441 0.08031 4.22223 R13 5.16589 0.00404 0.10318 0.04054 0.14622 5.31211 R14 5.69877 0.00213 0.04225 0.02956 0.06790 5.76666 R15 5.73853 0.00057 0.06022 0.01924 0.08006 5.81859 R16 5.13655 0.00321 0.04594 0.02801 0.07319 5.20974 R17 5.19073 0.00412 0.01456 0.06650 0.07898 5.26971 R18 5.52042 -0.00410 -0.00585 -0.06137 -0.06856 5.45186 R19 5.33986 0.00021 0.04212 0.01698 0.06024 5.40010 R20 7.53085 0.00195 0.06657 -0.06217 0.00742 7.53827 R21 5.07907 0.00155 0.01255 0.01838 0.02925 5.10832 A1 2.13102 -0.00025 0.00127 -0.00233 -0.00104 2.12999 A2 2.10686 0.00019 -0.00038 0.00112 0.00074 2.10760 A3 2.04528 0.00006 -0.00089 0.00124 0.00032 2.04560 A4 2.07946 -0.00019 -0.00075 -0.00067 -0.00142 2.07804 A5 2.08669 0.00023 0.00052 0.00068 0.00119 2.08788 A6 2.11703 -0.00004 0.00023 -0.00001 0.00023 2.11725 A7 2.07530 -0.00023 0.00000 0.00066 0.00066 2.07595 A8 2.10348 0.00017 -0.00015 0.00030 0.00015 2.10363 A9 2.10441 0.00006 0.00014 -0.00096 -0.00082 2.10360 A10 2.07945 -0.00015 -0.00060 -0.00086 -0.00146 2.07799 A11 2.11705 -0.00009 -0.00048 0.00014 -0.00035 2.11670 A12 2.08668 0.00023 0.00108 0.00072 0.00181 2.08850 A13 2.13066 -0.00016 -0.00058 -0.00099 -0.00157 2.12908 A14 2.10612 0.00018 -0.00015 0.00098 0.00082 2.10695 A15 2.04641 -0.00002 0.00073 0.00000 0.00075 2.04715 A16 2.07047 0.00097 0.00064 0.00421 0.00484 2.07532 A17 2.10924 -0.00086 -0.00168 -0.00359 -0.00540 2.10384 A18 2.10178 -0.00011 0.00112 -0.00025 0.00098 2.10276 A19 2.71684 -0.00144 -0.01349 -0.00466 -0.01289 2.70395 A20 2.24551 0.00134 0.02026 0.02802 0.04516 2.29066 A21 1.11024 0.00049 -0.04545 0.04481 0.00373 1.11397 A22 1.04025 0.00064 -0.03142 0.03987 0.01281 1.05307 A23 2.51710 -0.00173 -0.02868 -0.02762 -0.05971 2.45739 A24 1.72254 0.00129 0.02808 0.04171 0.07276 1.79530 A25 1.92640 0.00053 0.03916 0.01603 0.05449 1.98089 A26 1.43968 -0.00023 0.01553 0.03523 0.05128 1.49096 A27 1.46928 0.00063 0.02386 0.03584 0.05868 1.52796 A28 2.95605 0.00079 0.01791 0.01960 0.03957 2.99563 A29 2.45687 0.00235 0.03722 0.05456 0.09887 2.55574 A30 3.25833 0.00053 -0.01936 0.00205 -0.03056 3.22777 A31 5.62422 -0.00049 -0.21708 -0.12274 -0.33493 5.28929 D1 -0.00252 0.00005 -0.00142 0.00176 0.00025 -0.00227 D2 3.13503 0.00008 -0.00125 0.00181 0.00050 3.13552 D3 -3.13578 -0.00006 -0.00217 -0.00214 -0.00431 -3.14009 D4 0.00177 -0.00004 -0.00199 -0.00209 -0.00407 -0.00230 D5 0.00312 -0.00008 0.00150 -0.00239 -0.00086 0.00226 D6 -3.07624 -0.00021 0.00006 -0.00933 -0.00926 -3.08550 D7 3.13666 0.00003 0.00222 0.00137 0.00355 3.14021 D8 0.05729 -0.00009 0.00079 -0.00556 -0.00485 0.05245 D9 -0.00135 0.00003 -0.00005 0.00180 0.00179 0.00044 D10 3.13997 -0.00002 -0.00008 -0.00267 -0.00271 3.13726 D11 -3.13883 0.00001 -0.00023 0.00175 0.00154 -3.13728 D12 0.00249 -0.00005 -0.00026 -0.00272 -0.00296 -0.00046 D13 0.00446 -0.00009 0.00137 -0.00460 -0.00319 0.00127 D14 -3.14128 -0.00006 0.00111 -0.00371 -0.00255 3.13935 D15 -3.13685 -0.00003 0.00140 -0.00012 0.00131 -3.13554 D16 0.00059 0.00000 0.00114 0.00077 0.00194 0.00254 D17 -0.00398 0.00007 -0.00134 0.00407 0.00266 -0.00132 D18 3.13720 0.00001 0.00052 0.00078 0.00133 3.13853 D19 -3.14150 0.00003 -0.00108 0.00320 0.00204 -3.13946 D20 -0.00031 -0.00002 0.00078 -0.00009 0.00071 0.00040 D21 0.00018 0.00002 -0.00009 -0.00057 -0.00062 -0.00044 D22 3.07982 0.00012 0.00123 0.00621 0.00754 3.08736 D23 -3.14101 0.00007 -0.00189 0.00262 0.00067 -3.14035 D24 -0.06137 0.00017 -0.00057 0.00940 0.00883 -0.05255 D25 0.63464 -0.00035 -0.01883 -0.02021 -0.03850 0.59614 D26 -1.33052 0.00024 -0.04288 -0.07727 -0.12141 -1.45193 D27 -2.44362 -0.00052 -0.02027 -0.02743 -0.04716 -2.49078 D28 1.87441 0.00007 -0.04432 -0.08449 -0.13008 1.74434 D29 2.95588 -0.00122 -0.04281 -0.05635 -0.09383 2.86205 D30 -2.39711 -0.00193 0.00626 -0.01999 -0.00864 -2.40575 D31 -0.95025 0.00133 0.05566 0.08980 0.14294 -0.80731 D32 2.09334 -0.00169 -0.00099 -0.04809 -0.05490 2.03845 D33 -2.06356 0.00099 0.02764 0.06134 0.09130 -1.97226 Item Value Threshold Converged? Maximum Force 0.004120 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.400056 0.001800 NO RMS Displacement 0.110260 0.001200 NO Predicted change in Energy=-1.493463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 22:00:14 2008, MaxMem= 62914560 cpu: 4.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499160 -0.548997 -0.884072 2 6 0 0.692661 -0.781646 0.483904 3 6 0 1.768620 -0.152602 1.139267 4 6 0 2.617869 0.692564 0.398508 5 6 0 2.366099 0.883363 -0.967139 6 7 0 1.321355 0.272501 -1.603266 7 1 0 1.938289 -0.312911 2.199594 8 1 0 -0.321826 -1.018351 -1.416058 9 1 0 0.012651 -1.436878 1.017920 10 1 0 3.456691 1.197802 0.865523 11 1 0 3.001219 1.530638 -1.562612 12 47 0 0.904449 0.692585 -3.757760 13 47 0 -0.741016 1.119413 -5.996562 14 47 0 1.580485 -0.883008 -6.282174 15 47 0 1.893502 1.887888 -6.259469 16 47 0 2.083005 -0.882788 -9.123071 17 47 0 3.757489 -2.265453 -7.513206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401044 0.000000 3 C 2.421272 1.408150 0.000000 4 C 2.770453 2.426317 1.408635 0.000000 5 C 2.354573 2.770952 2.422220 1.401708 0.000000 6 N 1.366786 2.421314 2.811094 2.421674 1.367224 7 H 3.411132 2.171380 1.085716 2.171801 3.412080 8 H 1.085044 2.166810 3.413088 3.855086 3.323099 9 H 2.154669 1.084858 2.178880 3.421309 3.855217 10 H 3.854786 3.421068 2.179016 1.084892 2.155669 11 H 3.323492 3.855428 3.413612 2.166868 1.084864 12 Ag 3.156560 4.495545 5.044007 4.495595 3.156008 13 Ag 5.518985 6.904049 7.670486 7.236106 5.916501 14 Ag 5.515463 6.824831 7.459669 6.941909 5.655692 15 Ag 6.064445 7.351293 7.675968 6.803100 5.407511 16 Ag 8.396493 9.707587 10.293084 9.665831 8.349770 17 Ag 7.583425 8.691870 9.126062 8.523134 7.396080 6 7 8 9 10 6 N 0.000000 7 H 3.896801 0.000000 8 H 2.097949 4.321886 0.000000 9 H 3.391947 2.523437 2.492246 0.000000 10 H 3.392751 2.523400 4.939042 4.338914 0.000000 11 H 2.099168 4.322347 4.190639 4.939316 2.492804 12 Ag 2.234306 6.129430 3.148749 5.304436 5.305085 13 Ag 4.926630 8.741121 5.072157 7.503706 8.044570 14 Ag 4.826440 8.508432 5.226489 7.487072 7.677205 15 Ag 4.961557 8.740782 6.067334 8.219007 7.327025 16 Ag 7.646062 11.337920 8.074630 10.364993 10.295041 17 Ag 6.877742 10.072754 7.441188 9.353633 9.071257 11 12 13 14 15 11 H 0.000000 12 Ag 3.149199 0.000000 13 Ag 5.816645 2.811045 0.000000 14 Ag 5.488027 3.051587 3.079064 0.000000 15 Ag 4.838919 2.943726 2.756875 2.788612 0.000000 16 Ag 7.989261 5.714662 4.664650 2.885000 3.989081 17 Ag 7.098720 5.567154 5.830444 2.857611 4.721921 16 17 16 Ag 0.000000 17 Ag 2.703206 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2367870 0.0937659 0.0767176 Leave Link 202 at Fri May 23 22:00:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1458.0584486912 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 22:00:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3686 LenP2D= 15646. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1086 NPtTot= 200590 NUsed= 205512 NTot= 205528 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 22:00:36 2008, MaxMem= 62914560 cpu: 18.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 22:00:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8807.24989996138 Leave Link 401 at Fri May 23 22:01:12 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205511 words used for storage of precomputed grid. IEnd= 365366 IEndB= 365366 NGot= 62914560 MDV= 62609307 LenX= 62609307 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51514518650 DIIS: error= 7.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51514518650 IErMin= 1 ErrMin= 7.00D-03 ErrMax= 7.00D-03 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.208 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.49D-04 MaxDP=2.08D-02 OVMax= 3.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.48D-04 CP: 1.00D+00 E= -1122.52479464089 Delta-E= -0.009649454390 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52479464089 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.446D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.441D-01 0.104D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=4.18D-03 DE=-9.65D-03 OVMax= 5.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.99D-01 1.06D+00 E= -1122.52481661582 Delta-E= -0.000021974931 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52481661582 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.22D-04 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.515D-01 0.615D+00 0.437D+00 Coeff-En: 0.000D+00 0.463D+00 0.537D+00 Coeff: -0.112D-01 0.496D+00 0.516D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=3.89D-03 DE=-2.20D-05 OVMax= 6.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.40D-05 CP: 9.99D-01 1.07D+00 5.26D-01 E= -1122.52496886564 Delta-E= -0.000152249815 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52496886564 IErMin= 4 ErrMin= 8.42D-04 ErrMax= 8.42D-04 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 Coeff-Com: -0.264D-01 0.268D+00 0.347D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.208D+00 0.792D+00 Coeff: -0.262D-01 0.266D+00 0.346D+00 0.414D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=1.87D-03 DE=-1.52D-04 OVMax= 2.98D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.99D-01 1.08D+00 6.38D-01 6.07D-01 E= -1122.52501366456 Delta-E= -0.000044798918 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52501366456 IErMin= 5 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 4.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.511D-02 0.311D-01 0.121D+00 0.263D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.510D-02 0.310D-01 0.121D+00 0.263D+00 0.590D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=4.01D-04 DE=-4.48D-05 OVMax= 6.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.93D-06 CP: 9.99D-01 1.08D+00 6.36D-01 6.27D-01 7.04D-01 E= -1122.52501577523 Delta-E= -0.000002110670 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52501577523 IErMin= 6 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03-0.709D-02 0.308D-01 0.980D-01 0.318D+00 0.561D+00 Coeff: -0.377D-03-0.709D-02 0.308D-01 0.980D-01 0.318D+00 0.561D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=8.14D-05 DE=-2.11D-06 OVMax= 2.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 9.99D-01 1.08D+00 6.39D-01 6.42D-01 7.50D-01 CP: 6.52D-01 E= -1122.52501599786 Delta-E= -0.000000222636 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52501599786 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.754D-02 0.149D-02 0.195D-01 0.938D-01 0.290D+00 Coeff-Com: 0.602D+00 Coeff: 0.406D-03-0.754D-02 0.149D-02 0.195D-01 0.938D-01 0.290D+00 Coeff: 0.602D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.81D-05 DE=-2.23D-07 OVMax= 6.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 9.99D-01 1.08D+00 6.41D-01 6.46D-01 7.50D-01 CP: 6.58D-01 7.60D-01 E= -1122.52501601342 Delta-E= -0.000000015561 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52501601342 IErMin= 8 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.337D-02-0.154D-02 0.239D-02 0.225D-01 0.110D+00 Coeff-Com: 0.313D+00 0.557D+00 Coeff: 0.230D-03-0.337D-02-0.154D-02 0.239D-02 0.225D-01 0.110D+00 Coeff: 0.313D+00 0.557D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.10D-05 DE=-1.56D-08 OVMax= 2.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 9.99D-01 1.08D+00 6.41D-01 6.46D-01 7.51D-01 CP: 6.76D-01 7.48D-01 6.17D-01 E= -1122.52501601537 Delta-E= -0.000000001950 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52501601537 IErMin= 9 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.129D-02-0.110D-02-0.658D-03 0.379D-02 0.381D-01 Coeff-Com: 0.128D+00 0.335D+00 0.498D+00 Coeff: 0.100D-03-0.129D-02-0.110D-02-0.658D-03 0.379D-02 0.381D-01 Coeff: 0.128D+00 0.335D+00 0.498D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.09D-06 DE=-1.95D-09 OVMax= 7.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.63D-08 CP: 9.99D-01 1.08D+00 6.41D-01 6.46D-01 7.52D-01 CP: 6.78D-01 7.45D-01 6.45D-01 6.87D-01 E= -1122.52501601401 Delta-E= 0.000000001363 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.52501601537 IErMin=10 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-05-0.602D-04-0.169D-03-0.430D-03-0.942D-03 0.312D-03 Coeff-Com: 0.852D-02 0.453D-01 0.140D+00 0.807D+00 Coeff: 0.857D-05-0.602D-04-0.169D-03-0.430D-03-0.942D-03 0.312D-03 Coeff: 0.852D-02 0.453D-01 0.140D+00 0.807D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=5.20D-07 DE= 1.36D-09 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 9.99D-01 1.08D+00 6.41D-01 6.46D-01 7.52D-01 CP: 6.78D-01 7.49D-01 6.50D-01 7.13D-01 9.10D-01 E= -1122.52501601452 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.52501601537 IErMin=11 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.474D-04-0.183D-04-0.178D-03-0.717D-03-0.211D-02 Coeff-Com: -0.334D-02 0.393D-02 0.422D-01 0.408D+00 0.552D+00 Coeff: -0.159D-05 0.474D-04-0.183D-04-0.178D-03-0.717D-03-0.211D-02 Coeff: -0.334D-02 0.393D-02 0.422D-01 0.408D+00 0.552D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.94D-07 DE=-5.13D-10 OVMax= 2.70D-07 SCF Done: E(RB+HF-LYP) = -1122.52501601 A.U. after 11 cycles Convg = 0.6814D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708181667939D+02 PE=-5.331932154199D+03 EE= 2.180530522700D+03 Leave Link 502 at Fri May 23 22:10:36 2008, MaxMem= 62914560 cpu: 561.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3686 LenP2D= 15646. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 22:11:04 2008, MaxMem= 62914560 cpu: 27.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 22:11:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 22:13:45 2008, MaxMem= 62914560 cpu: 159.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.04183730D+00 1.00583162D-01-1.98537565D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001047837 -0.000506899 -0.000844400 2 6 0.000103446 -0.000052862 0.000172287 3 6 0.000050797 0.000368857 0.000117155 4 6 -0.000253229 -0.000187621 -0.000219443 5 6 0.000517014 0.000196470 -0.000136522 6 7 -0.000804137 0.001370207 -0.004153623 7 1 0.000086316 -0.000086245 -0.000002395 8 1 0.000007436 0.000051799 0.000228043 9 1 0.000105159 -0.000044705 -0.000005141 10 1 -0.000054138 0.000005511 -0.000012588 11 1 -0.000084541 0.000111229 0.000095550 12 47 0.002219563 -0.000161748 0.002980094 13 47 0.000336870 -0.000885561 0.001491308 14 47 0.001067574 -0.000760466 -0.006458559 15 47 -0.001108657 0.002500463 0.003295602 16 47 -0.000150807 -0.001387361 0.001952639 17 47 -0.000990829 -0.000531068 0.001499992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458559 RMS 0.001472822 Leave Link 716 at Fri May 23 22:13:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004942885 RMS 0.001071311 Search for a local minimum. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.14D+00 RLast= 5.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00281 0.00706 0.01385 0.01578 0.01709 Eigenvalues --- 0.01991 0.02012 0.02019 0.02038 0.02076 Eigenvalues --- 0.02115 0.02124 0.02165 0.03192 0.03565 Eigenvalues --- 0.05492 0.06817 0.07238 0.07872 0.08389 Eigenvalues --- 0.09614 0.12160 0.13764 0.15931 0.15998 Eigenvalues --- 0.16000 0.16005 0.16037 0.16437 0.18664 Eigenvalues --- 0.22008 0.22172 0.24954 0.25036 0.35285 Eigenvalues --- 0.35398 0.35405 0.35407 0.35426 0.41208 Eigenvalues --- 0.41960 0.44543 0.45743 0.51555 0.52245 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66157827D-03. Quartic linear search produced a step of 0.16008. Iteration 1 RMS(Cart)= 0.09655002 RMS(Int)= 0.00455819 Iteration 2 RMS(Cart)= 0.00734539 RMS(Int)= 0.00127206 Iteration 3 RMS(Cart)= 0.00004021 RMS(Int)= 0.00127153 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00127153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64759 0.00031 0.00049 0.00153 0.00200 2.64959 R2 2.58285 0.00049 -0.00122 -0.00217 -0.00341 2.57944 R3 2.05044 -0.00014 -0.00004 -0.00014 -0.00018 2.05025 R4 2.66102 0.00020 -0.00018 0.00013 -0.00006 2.66096 R5 2.05008 -0.00004 0.00004 0.00000 0.00004 2.05012 R6 2.66193 -0.00010 -0.00005 -0.00019 -0.00023 2.66170 R7 2.05171 0.00003 0.00001 0.00004 0.00005 2.05176 R8 2.64884 -0.00026 0.00060 0.00048 0.00110 2.64995 R9 2.05015 -0.00004 0.00004 0.00004 0.00008 2.05023 R10 2.58368 0.00013 -0.00116 -0.00265 -0.00377 2.57991 R11 2.05010 -0.00003 -0.00012 -0.00010 -0.00021 2.04988 R12 4.22223 -0.00494 0.01286 0.00409 0.01790 4.24012 R13 5.31211 -0.00125 0.02341 0.05033 0.07546 5.38757 R14 5.76666 -0.00048 0.01087 0.04487 0.05361 5.82028 R15 5.81859 0.00014 0.01282 0.08928 0.10203 5.92061 R16 5.20974 -0.00052 0.01172 0.00140 0.01240 5.22214 R17 5.26971 0.00055 0.01264 0.06634 0.07905 5.34876 R18 5.45186 -0.00407 -0.01097 -0.04159 -0.05261 5.39925 R19 5.40010 -0.00137 0.00964 -0.01643 -0.00556 5.39454 R20 7.53827 0.00274 0.00119 0.18331 0.18527 7.72354 R21 5.10832 0.00040 0.00468 0.01244 0.01527 5.12359 A1 2.12999 -0.00056 -0.00017 -0.00117 -0.00131 2.12867 A2 2.10760 0.00011 0.00012 -0.00002 0.00010 2.10769 A3 2.04560 0.00044 0.00005 0.00119 0.00122 2.04682 A4 2.07804 0.00007 -0.00023 -0.00067 -0.00090 2.07714 A5 2.08788 0.00000 0.00019 0.00060 0.00079 2.08867 A6 2.11725 -0.00008 0.00004 0.00007 0.00012 2.11737 A7 2.07595 0.00010 0.00011 0.00067 0.00077 2.07672 A8 2.10363 -0.00003 0.00002 -0.00004 -0.00002 2.10361 A9 2.10360 -0.00006 -0.00013 -0.00063 -0.00076 2.10284 A10 2.07799 0.00018 -0.00023 -0.00068 -0.00092 2.07707 A11 2.11670 -0.00010 -0.00006 0.00001 -0.00005 2.11665 A12 2.08850 -0.00009 0.00029 0.00067 0.00097 2.08946 A13 2.12908 -0.00027 -0.00025 -0.00050 -0.00077 2.12831 A14 2.10695 0.00007 0.00013 0.00013 0.00026 2.10721 A15 2.04715 0.00020 0.00012 0.00037 0.00051 2.04766 A16 2.07532 0.00047 0.00078 0.00237 0.00313 2.07845 A17 2.10384 -0.00044 -0.00086 -0.00314 -0.00416 2.09968 A18 2.10276 -0.00003 0.00016 0.00105 0.00134 2.10410 A19 2.70395 -0.00150 -0.00206 -0.02798 -0.02671 2.67724 A20 2.29066 0.00040 0.00723 0.00522 0.01038 2.30104 A21 1.11397 -0.00301 0.00060 -0.07621 -0.07559 1.03838 A22 1.05307 -0.00303 0.00205 -0.07722 -0.07442 0.97865 A23 2.45739 -0.00096 -0.00956 -0.02343 -0.03485 2.42254 A24 1.79530 0.00072 0.01165 0.02034 0.03474 1.83004 A25 1.98089 0.00205 0.00872 0.05683 0.06329 2.04418 A26 1.49096 -0.00054 0.00821 -0.00858 0.00130 1.49226 A27 1.52796 0.00066 0.00939 0.01173 0.01902 1.54698 A28 2.99563 0.00079 0.00633 0.01405 0.02041 3.01604 A29 2.55574 0.00235 0.01583 0.02157 0.04259 2.59833 A30 3.22777 -0.00245 -0.00489 -0.04615 -0.05516 3.17261 A31 5.28929 -0.00049 -0.05361 -0.06503 -0.11410 5.17519 D1 -0.00227 0.00004 0.00004 -0.00002 -0.00004 -0.00231 D2 3.13552 0.00006 0.00008 0.00040 0.00043 3.13595 D3 -3.14009 0.00003 -0.00069 -0.00105 -0.00174 3.14135 D4 -0.00230 0.00005 -0.00065 -0.00063 -0.00127 -0.00357 D5 0.00226 -0.00005 -0.00014 -0.00039 -0.00050 0.00176 D6 -3.08550 -0.00011 -0.00148 -0.00617 -0.00766 -3.09317 D7 3.14021 -0.00004 0.00057 0.00060 0.00115 3.14136 D8 0.05245 -0.00010 -0.00078 -0.00518 -0.00602 0.04643 D9 0.00044 -0.00002 0.00029 0.00094 0.00126 0.00170 D10 3.13726 0.00006 -0.00043 -0.00030 -0.00070 3.13656 D11 -3.13728 -0.00004 0.00025 0.00051 0.00078 -3.13650 D12 -0.00046 0.00004 -0.00047 -0.00073 -0.00118 -0.00164 D13 0.00127 0.00001 -0.00051 -0.00144 -0.00193 -0.00065 D14 3.13935 0.00002 -0.00041 -0.00146 -0.00183 3.13752 D15 -3.13554 -0.00007 0.00021 -0.00020 0.00003 -3.13551 D16 0.00254 -0.00006 0.00031 -0.00021 0.00012 0.00266 D17 -0.00132 -0.00001 0.00043 0.00106 0.00143 0.00011 D18 3.13853 -0.00003 0.00021 -0.00013 0.00011 3.13864 D19 -3.13946 -0.00002 0.00033 0.00108 0.00134 -3.13811 D20 0.00040 -0.00004 0.00011 -0.00011 0.00002 0.00042 D21 -0.00044 0.00003 -0.00010 -0.00014 -0.00021 -0.00065 D22 3.08736 0.00008 0.00121 0.00550 0.00680 3.09416 D23 -3.14035 0.00005 0.00011 0.00101 0.00107 -3.13928 D24 -0.05255 0.00010 0.00141 0.00666 0.00808 -0.04447 D25 0.59614 -0.00072 -0.00616 -0.09726 -0.10337 0.49277 D26 -1.45193 0.00061 -0.01944 -0.08037 -0.10036 -1.55230 D27 -2.49078 -0.00079 -0.00755 -0.10317 -0.11069 -2.60147 D28 1.74434 0.00053 -0.02082 -0.08628 -0.10769 1.63665 D29 2.86205 -0.00096 -0.01502 -0.03236 -0.04517 2.81688 D30 -2.40575 -0.00029 -0.00138 -0.00714 -0.00663 -2.41238 D31 -0.80731 -0.00002 0.02288 0.00686 0.03153 -0.77578 D32 2.03845 0.00056 -0.00879 0.00287 -0.00836 2.03008 D33 -1.97226 0.00065 0.01462 0.01099 0.02637 -1.94590 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.311062 0.001800 NO RMS Displacement 0.102388 0.001200 NO Predicted change in Energy=-9.431139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 22:13:51 2008, MaxMem= 62914560 cpu: 4.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451911 -0.496065 -0.862901 2 6 0 0.659153 -0.716311 0.506199 3 6 0 1.784889 -0.142301 1.127514 4 6 0 2.667473 0.637499 0.354947 5 6 0 2.398879 0.817955 -1.009500 6 7 0 1.307377 0.260297 -1.610740 7 1 0 1.966712 -0.293044 2.187258 8 1 0 -0.405844 -0.924869 -1.370339 9 1 0 -0.047587 -1.319601 1.066125 10 1 0 3.543962 1.100129 0.796339 11 1 0 3.058295 1.415259 -1.630051 12 47 0 0.872812 0.653461 -3.776636 13 47 0 -0.871817 0.990818 -6.006105 14 47 0 1.605534 -0.898986 -6.333815 15 47 0 1.728896 1.919645 -6.106885 16 47 0 2.241625 -0.796696 -9.117391 17 47 0 3.868432 -2.213070 -7.474693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402103 0.000000 3 C 2.421514 1.408120 0.000000 4 C 2.770711 2.426732 1.408511 0.000000 5 C 2.353471 2.770914 2.421963 1.402292 0.000000 6 N 1.364979 2.419791 2.808583 2.419931 1.365229 7 H 3.411643 2.171364 1.085744 2.171253 3.411795 8 H 1.084947 2.167743 3.413356 3.855242 3.321764 9 H 2.156119 1.084877 2.178939 3.421633 3.855200 10 H 3.855087 3.421368 2.178910 1.084936 2.156824 11 H 3.321885 3.855261 3.413462 2.167457 1.084751 12 Ag 3.160446 4.501622 5.051318 4.504558 3.164330 13 Ag 5.515036 6.904221 7.696140 7.287962 5.974395 14 Ag 5.605721 6.907591 7.501745 6.944641 5.650276 15 Ag 5.913181 7.198992 7.522718 6.654329 5.257940 16 Ag 8.451631 9.753162 10.275939 9.589757 8.268598 17 Ag 7.637835 8.731231 9.089951 8.418510 7.290091 6 7 8 9 10 6 N 0.000000 7 H 3.894316 0.000000 8 H 2.097031 4.322583 0.000000 9 H 3.390813 2.523521 2.494097 0.000000 10 H 3.391409 2.522559 4.939239 4.339021 0.000000 11 H 2.097624 4.322233 4.188546 4.939163 2.494503 12 Ag 2.243776 6.136817 3.149024 5.309656 5.314758 13 Ag 4.960019 8.765657 5.037590 7.485575 8.110752 14 Ag 4.872400 8.550222 5.355597 7.594001 7.654611 15 Ag 4.811074 8.587511 5.923111 8.068499 7.184745 16 Ag 7.638054 11.319201 8.187938 10.450738 10.177232 17 Ag 6.860211 10.032763 7.562542 9.438171 8.915859 11 12 13 14 15 11 H 0.000000 12 Ag 3.156660 0.000000 13 Ag 5.897099 2.850977 0.000000 14 Ag 5.439820 3.079958 3.133053 0.000000 15 Ag 4.697206 2.786783 2.763437 2.830441 0.000000 16 Ag 7.849838 5.700900 4.750666 2.857160 4.087120 17 Ag 6.926827 5.555751 5.906912 2.854667 4.850551 16 17 16 Ag 0.000000 17 Ag 2.711286 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2318251 0.0940307 0.0762647 Leave Link 202 at Fri May 23 22:13:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1456.1669241564 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 22:13:58 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= 3916 NPrTT= 24150 LenC2= 3690 LenP2D= 15642. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 22:14:17 2008, MaxMem= 62914560 cpu: 17.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 22:14:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8810.78658313593 Leave Link 401 at Fri May 23 22:14:53 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51639450482 DIIS: error= 6.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51639450482 IErMin= 1 ErrMin= 6.97D-03 ErrMax= 6.97D-03 EMaxC= 1.00D-01 BMatC= 3.31D-03 BMatP= 3.31D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.78D-04 MaxDP=1.95D-02 OVMax= 3.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.78D-04 CP: 1.00D+00 E= -1122.52560684511 Delta-E= -0.009212340287 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52560684511 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 3.31D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.733D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.78D-03 DE=-9.21D-03 OVMax= 7.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 1.06D+00 E= -1122.52570757718 Delta-E= -0.000100732065 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52570757718 IErMin= 3 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 5.82D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: -0.474D-01 0.563D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D-01 0.559D+00 0.488D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=1.93D-03 DE=-1.01D-04 OVMax= 3.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.73D-05 CP: 1.00D+00 1.07D+00 6.91D-01 E= -1122.52576377496 Delta-E= -0.000056197786 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52576377496 IErMin= 4 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 9.94D-06 BMatP= 4.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.162D-01 0.161D+00 0.313D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.161D-01 0.161D+00 0.312D+00 0.543D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=7.89D-04 DE=-5.62D-05 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 1.08D+00 6.87D-01 7.42D-01 E= -1122.52577383147 Delta-E= -0.000010056510 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52577383147 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 8.87D-07 BMatP= 9.94D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.454D-02 0.369D-01 0.132D+00 0.305D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.454D-02 0.369D-01 0.131D+00 0.305D+00 0.531D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=2.69D-04 DE=-1.01D-05 OVMax= 4.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.37D-06 CP: 1.00D+00 1.08D+00 7.09D-01 7.29D-01 7.09D-01 E= -1122.52577480422 Delta-E= -0.000000972746 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52577480422 IErMin= 6 ErrMin= 4.69D-05 ErrMax= 4.69D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 8.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03-0.578D-02 0.345D-01 0.108D+00 0.344D+00 0.520D+00 Coeff: -0.103D-03-0.578D-02 0.345D-01 0.108D+00 0.344D+00 0.520D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=8.63D-05 DE=-9.73D-07 OVMax= 1.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.08D+00 7.13D-01 7.44D-01 7.41D-01 CP: 6.86D-01 E= -1122.52577501361 Delta-E= -0.000000209396 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52577501361 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.691D-02 0.415D-02 0.251D-01 0.129D+00 0.266D+00 Coeff-Com: 0.582D+00 Coeff: 0.398D-03-0.691D-02 0.415D-02 0.251D-01 0.129D+00 0.266D+00 Coeff: 0.582D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=2.60D-05 DE=-2.09D-07 OVMax= 6.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.04D-07 CP: 1.00D+00 1.08D+00 7.15D-01 7.46D-01 7.48D-01 CP: 6.85D-01 7.10D-01 E= -1122.52577502562 Delta-E= -0.000000012008 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52577502562 IErMin= 8 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.324D-02-0.150D-02 0.251D-02 0.354D-01 0.900D-01 Coeff-Com: 0.335D+00 0.542D+00 Coeff: 0.229D-03-0.324D-02-0.150D-02 0.251D-02 0.354D-01 0.900D-01 Coeff: 0.335D+00 0.542D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=1.11D-05 DE=-1.20D-08 OVMax= 2.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.08D+00 7.15D-01 7.48D-01 7.51D-01 CP: 6.86D-01 7.25D-01 6.81D-01 E= -1122.52577502759 Delta-E= -0.000000001965 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52577502759 IErMin= 9 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-04-0.840D-03-0.766D-03-0.507D-03 0.507D-02 0.171D-01 Coeff-Com: 0.976D-01 0.232D+00 0.650D+00 Coeff: 0.648D-04-0.840D-03-0.766D-03-0.507D-03 0.507D-02 0.171D-01 Coeff: 0.976D-01 0.232D+00 0.650D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=2.16D-06 DE=-1.97D-09 OVMax= 5.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.49D-08 CP: 1.00D+00 1.08D+00 7.15D-01 7.48D-01 7.52D-01 CP: 6.87D-01 7.28D-01 6.86D-01 8.65D-01 E= -1122.52577502758 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.52577502759 IErMin=10 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 7.10D-12 BMatP= 6.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-05-0.772D-04-0.204D-03-0.482D-03-0.994D-03-0.429D-03 Coeff-Com: 0.107D-01 0.533D-01 0.303D+00 0.635D+00 Coeff: 0.870D-05-0.772D-04-0.204D-03-0.482D-03-0.994D-03-0.429D-03 Coeff: 0.107D-01 0.533D-01 0.303D+00 0.635D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=5.92D-07 DE= 6.37D-12 OVMax= 1.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.08D+00 7.15D-01 7.48D-01 7.52D-01 CP: 6.88D-01 7.32D-01 6.92D-01 8.74D-01 8.55D-01 E= -1122.52577502598 Delta-E= 0.000000001597 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.52577502759 IErMin=11 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 7.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-05 0.559D-04-0.523D-05-0.159D-03-0.105D-02-0.228D-02 Coeff-Com: -0.576D-02 0.726D-03 0.687D-01 0.285D+00 0.655D+00 Coeff: -0.288D-05 0.559D-04-0.523D-05-0.159D-03-0.105D-02-0.228D-02 Coeff: -0.576D-02 0.726D-03 0.687D-01 0.285D+00 0.655D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=2.00D-07 DE= 1.60D-09 OVMax= 6.11D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.79D-09 CP: 1.00D+00 1.08D+00 7.15D-01 7.48D-01 7.52D-01 CP: 6.88D-01 7.32D-01 6.97D-01 8.92D-01 8.78D-01 CP: 7.70D-01 E= -1122.52577502518 Delta-E= 0.000000000805 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1122.52577502759 IErMin=12 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.98D-14 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-05 0.310D-04 0.100D-04-0.480D-04-0.465D-03-0.110D-02 Coeff-Com: -0.338D-02-0.249D-02 0.187D-01 0.106D+00 0.305D+00 0.579D+00 Coeff: -0.182D-05 0.310D-04 0.100D-04-0.480D-04-0.465D-03-0.110D-02 Coeff: -0.338D-02-0.249D-02 0.187D-01 0.106D+00 0.305D+00 0.579D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.88D-09 MaxDP=4.03D-08 DE= 8.05D-10 OVMax= 1.19D-07 SCF Done: E(RB+HF-LYP) = -1122.52577503 A.U. after 12 cycles Convg = 0.1876D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708275430452D+02 PE=-5.328223945991D+03 EE= 2.178703703764D+03 Leave Link 502 at Fri May 23 22:25:00 2008, MaxMem= 62914560 cpu: 603.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3690 LenP2D= 15642. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 22:25:28 2008, MaxMem= 62914560 cpu: 27.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 22:25:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 22:28:09 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.97210091D+00 6.82401696D-02-1.98279900D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378379 -0.001207801 0.000943482 2 6 -0.000008018 0.000006428 -0.000521680 3 6 -0.000052163 0.000489812 0.000387773 4 6 -0.000245735 -0.000138087 -0.000679188 5 6 0.001481896 0.000646354 0.001106208 6 7 -0.001515569 0.001284215 -0.007057416 7 1 0.000060251 -0.000160569 -0.000016531 8 1 -0.000071109 0.000052040 0.000242507 9 1 0.000101467 -0.000041810 -0.000044922 10 1 -0.000054658 -0.000038052 -0.000067511 11 1 0.000019616 0.000134784 0.000086125 12 47 -0.000276071 -0.002423133 0.007459768 13 47 0.002238766 -0.001157054 0.002330741 14 47 0.001341290 0.001328506 -0.005220487 15 47 -0.000267622 0.003240109 -0.001480125 16 47 0.000129463 -0.001682649 0.001380760 17 47 -0.001503425 -0.000333094 0.001150495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459768 RMS 0.001923017 Leave Link 716 at Fri May 23 22:28:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006127392 RMS 0.001345706 Search for a local minimum. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 8.05D-01 RLast= 3.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.00814 0.01545 0.01786 0.01977 Eigenvalues --- 0.01991 0.02018 0.02021 0.02058 0.02079 Eigenvalues --- 0.02121 0.02152 0.02192 0.03108 0.03440 Eigenvalues --- 0.05785 0.06852 0.07247 0.07786 0.08621 Eigenvalues --- 0.09503 0.12438 0.14004 0.15985 0.16000 Eigenvalues --- 0.16000 0.16005 0.16309 0.16421 0.22002 Eigenvalues --- 0.22114 0.22624 0.24850 0.24964 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35424 0.41185 Eigenvalues --- 0.41967 0.44543 0.45751 0.51557 0.52420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15573072D-03. Quartic linear search produced a step of -0.16080. Iteration 1 RMS(Cart)= 0.07629844 RMS(Int)= 0.00240981 Iteration 2 RMS(Cart)= 0.00285100 RMS(Int)= 0.00034127 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00034123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64959 -0.00035 -0.00032 0.00041 0.00009 2.64968 R2 2.57944 0.00176 0.00055 0.00105 0.00160 2.58103 R3 2.05025 -0.00008 0.00003 -0.00033 -0.00030 2.04995 R4 2.66096 0.00026 0.00001 0.00009 0.00010 2.66106 R5 2.05012 -0.00007 -0.00001 -0.00014 -0.00015 2.04997 R6 2.66170 0.00008 0.00004 -0.00014 -0.00010 2.66160 R7 2.05176 0.00002 -0.00001 0.00009 0.00008 2.05184 R8 2.64995 -0.00062 -0.00018 -0.00043 -0.00061 2.64934 R9 2.05023 -0.00008 -0.00001 -0.00016 -0.00017 2.05006 R10 2.57991 0.00149 0.00061 0.00035 0.00097 2.58088 R11 2.04988 0.00004 0.00003 0.00001 0.00005 2.04993 R12 4.24012 -0.00613 -0.00288 -0.02508 -0.02799 4.21213 R13 5.38757 -0.00086 -0.01213 0.03000 0.01788 5.40545 R14 5.82028 0.00216 -0.00862 0.03649 0.02783 5.84811 R15 5.92061 -0.00182 -0.01641 0.03997 0.02379 5.94441 R16 5.22214 0.00036 -0.00199 -0.00333 -0.00539 5.21675 R17 5.34876 0.00163 -0.01271 0.05809 0.04510 5.39386 R18 5.39925 -0.00167 0.00846 -0.07143 -0.06292 5.33633 R19 5.39454 -0.00109 0.00089 -0.00345 -0.00261 5.39193 R20 7.72354 0.00080 -0.02979 0.03934 0.00964 7.73318 R21 5.12359 -0.00057 -0.00246 0.00848 0.00603 5.12962 A1 2.12867 -0.00037 0.00021 -0.00127 -0.00106 2.12762 A2 2.10769 -0.00002 -0.00002 -0.00067 -0.00068 2.10701 A3 2.04682 0.00039 -0.00020 0.00193 0.00173 2.04855 A4 2.07714 0.00028 0.00015 0.00019 0.00034 2.07748 A5 2.08867 -0.00012 -0.00013 0.00024 0.00011 2.08878 A6 2.11737 -0.00015 -0.00002 -0.00042 -0.00044 2.11693 A7 2.07672 0.00015 -0.00012 0.00045 0.00032 2.07704 A8 2.10361 -0.00011 0.00000 -0.00026 -0.00026 2.10335 A9 2.10284 -0.00004 0.00012 -0.00016 -0.00004 2.10280 A10 2.07707 0.00034 0.00015 0.00016 0.00031 2.07738 A11 2.11665 -0.00014 0.00001 -0.00021 -0.00020 2.11645 A12 2.08946 -0.00020 -0.00016 0.00004 -0.00012 2.08935 A13 2.12831 -0.00021 0.00012 -0.00065 -0.00053 2.12778 A14 2.10721 -0.00001 -0.00004 -0.00017 -0.00021 2.10699 A15 2.04766 0.00022 -0.00008 0.00082 0.00074 2.04841 A16 2.07845 -0.00018 -0.00050 0.00112 0.00061 2.07906 A17 2.09968 0.00009 0.00067 -0.00170 -0.00105 2.09864 A18 2.10410 0.00009 -0.00021 0.00081 0.00060 2.10470 A19 2.67724 -0.00043 0.00429 -0.01533 -0.01110 2.66614 A20 2.30104 0.00124 -0.00167 0.02410 0.02263 2.32366 A21 1.03838 0.00514 0.01215 0.01086 0.02371 1.06209 A22 0.97865 0.00440 0.01197 0.00432 0.01677 0.99542 A23 2.42254 -0.00049 0.00560 -0.03131 -0.02568 2.39686 A24 1.83004 0.00175 -0.00559 0.04586 0.03910 1.86913 A25 2.04418 -0.00049 -0.01018 0.03951 0.03008 2.07426 A26 1.49226 0.00054 -0.00021 0.02345 0.02204 1.51430 A27 1.54698 -0.00030 -0.00306 0.02781 0.02526 1.57224 A28 3.01604 0.00092 -0.00328 0.02665 0.02363 3.03967 A29 2.59833 0.00266 -0.00685 0.06003 0.05441 2.65275 A30 3.17261 0.00373 0.00887 -0.01833 -0.00973 3.16288 A31 5.17519 0.00043 0.01835 -0.10504 -0.08710 5.08809 D1 -0.00231 0.00003 0.00001 0.00078 0.00078 -0.00153 D2 3.13595 0.00005 -0.00007 0.00126 0.00119 3.13714 D3 3.14135 0.00007 0.00028 0.00238 0.00266 -3.13918 D4 -0.00357 0.00008 0.00020 0.00286 0.00306 -0.00051 D5 0.00176 -0.00003 0.00008 -0.00041 -0.00033 0.00144 D6 -3.09317 -0.00005 0.00123 -0.00594 -0.00471 -3.09788 D7 3.14136 -0.00006 -0.00018 -0.00196 -0.00215 3.13921 D8 0.04643 -0.00008 0.00097 -0.00748 -0.00653 0.03990 D9 0.00170 -0.00006 -0.00020 -0.00210 -0.00229 -0.00059 D10 3.13656 0.00009 0.00011 0.00341 0.00354 3.14010 D11 -3.13650 -0.00007 -0.00013 -0.00259 -0.00271 -3.13921 D12 -0.00164 0.00008 0.00019 0.00293 0.00312 0.00148 D13 -0.00065 0.00007 0.00031 0.00304 0.00335 0.00270 D14 3.13752 0.00007 0.00029 0.00224 0.00254 3.14006 D15 -3.13551 -0.00008 0.00000 -0.00247 -0.00247 -3.13799 D16 0.00266 -0.00007 -0.00002 -0.00327 -0.00328 -0.00062 D17 0.00011 -0.00006 -0.00023 -0.00275 -0.00299 -0.00288 D18 3.13864 -0.00004 -0.00002 -0.00196 -0.00197 3.13667 D19 -3.13811 -0.00006 -0.00022 -0.00196 -0.00219 -3.14031 D20 0.00042 -0.00004 0.00000 -0.00117 -0.00117 -0.00076 D21 -0.00065 0.00004 0.00003 0.00141 0.00145 0.00081 D22 3.09416 0.00006 -0.00109 0.00688 0.00580 3.09997 D23 -3.13928 0.00002 -0.00017 0.00065 0.00046 -3.13881 D24 -0.04447 0.00004 -0.00130 0.00612 0.00482 -0.03965 D25 0.49277 0.00028 0.01662 -0.08205 -0.06525 0.42752 D26 -1.55230 -0.00051 0.01614 -0.11903 -0.10319 -1.65548 D27 -2.60147 0.00026 0.01780 -0.08766 -0.06969 -2.67117 D28 1.63665 -0.00052 0.01732 -0.12465 -0.10763 1.52902 D29 2.81688 0.00001 0.00726 -0.05061 -0.04303 2.77385 D30 -2.41238 -0.00227 0.00107 -0.01952 -0.01778 -2.43016 D31 -0.77578 0.00207 -0.00507 0.06848 0.06177 -0.71401 D32 2.03008 -0.00286 0.00134 -0.04074 -0.03930 1.99079 D33 -1.94590 0.00118 -0.00424 0.05272 0.04872 -1.89718 Item Value Threshold Converged? Maximum Force 0.006127 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.243745 0.001800 NO RMS Displacement 0.077949 0.001200 NO Predicted change in Energy=-5.962691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 22:28:14 2008, MaxMem= 62914560 cpu: 4.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412489 -0.458765 -0.837055 2 6 0 0.630473 -0.663543 0.532825 3 6 0 1.792367 -0.133976 1.126554 4 6 0 2.701310 0.585094 0.326235 5 6 0 2.420742 0.755052 -1.036819 6 7 0 1.293541 0.240847 -1.611501 7 1 0 1.984506 -0.276955 2.185596 8 1 0 -0.474316 -0.852595 -1.322071 9 1 0 -0.095456 -1.221417 1.114710 10 1 0 3.607019 1.009991 0.745811 11 1 0 3.099386 1.307864 -1.677581 12 47 0 0.851511 0.604624 -3.765696 13 47 0 -0.933206 0.889012 -5.982908 14 47 0 1.645024 -0.871706 -6.367208 15 47 0 1.599912 1.973828 -6.148176 16 47 0 2.325881 -0.759956 -9.105485 17 47 0 3.969517 -2.133280 -7.437903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402149 0.000000 3 C 2.421841 1.408173 0.000000 4 C 2.771567 2.426960 1.408456 0.000000 5 C 2.355066 2.771507 2.421860 1.401970 0.000000 6 N 1.365824 2.419859 2.808250 2.419740 1.365741 7 H 3.411849 2.171291 1.085786 2.171212 3.411641 8 H 1.084789 2.167243 3.413215 3.855965 3.323742 9 H 2.156162 1.084798 2.178656 3.421560 3.855743 10 H 3.855870 3.421389 2.178667 1.084846 2.156390 11 H 3.323685 3.855888 3.413265 2.167058 1.084775 12 Ag 3.146502 4.487136 5.036353 4.490661 3.151489 13 Ag 5.487003 6.878248 7.682428 7.287479 5.977517 14 Ag 5.680867 6.977328 7.531429 6.931103 5.626822 15 Ag 5.961165 7.247849 7.576383 6.712649 5.318379 16 Ag 8.492274 9.786763 10.265043 9.534540 8.210215 17 Ag 7.682944 8.765948 9.060194 8.323445 7.191317 6 7 8 9 10 6 N 0.000000 7 H 3.894034 0.000000 8 H 2.098739 4.322141 0.000000 9 H 3.391129 2.522904 2.493486 0.000000 10 H 3.391266 2.522253 4.939905 4.338616 0.000000 11 H 2.098564 4.321892 4.191100 4.939754 2.493842 12 Ag 2.228964 6.121988 3.138886 5.296181 5.301966 13 Ag 4.948506 8.751970 4.996716 7.451974 8.118124 14 Ag 4.896740 8.580177 5.472236 7.689647 7.614805 15 Ag 4.866057 8.640932 5.965096 8.113777 7.244621 16 Ag 7.630670 11.306562 8.272316 10.513240 10.090692 17 Ag 6.836979 9.999897 7.667542 9.513290 8.774094 11 12 13 14 15 11 H 0.000000 12 Ag 3.147652 0.000000 13 Ag 5.913804 2.860440 0.000000 14 Ag 5.371992 3.094685 3.145644 0.000000 15 Ag 4.762159 2.847988 2.760583 2.854307 0.000000 16 Ag 7.749061 5.705190 4.805334 2.823866 4.092221 17 Ag 6.766085 5.541045 5.940366 2.853284 4.913935 16 17 16 Ag 0.000000 17 Ag 2.714478 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2278453 0.0941577 0.0758602 Leave Link 202 at Fri May 23 22:28:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0117993637 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 22:28:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3690 LenP2D= 15641. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 22:28:35 2008, MaxMem= 62914560 cpu: 17.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 22:28:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8815.39062835046 Leave Link 401 at Fri May 23 22:29:12 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52049821769 DIIS: error= 5.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52049821769 IErMin= 1 ErrMin= 5.67D-03 ErrMax= 5.67D-03 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 2.10D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.168 Goal= None Shift= 0.000 GapD= 0.168 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.30D-04 MaxDP=1.57D-02 OVMax= 2.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.30D-04 CP: 1.00D+00 E= -1122.52650752282 Delta-E= -0.006009305132 Rises=F Damp=F DIIS: error= 8.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52650752282 IErMin= 2 ErrMin= 8.81D-04 ErrMax= 8.81D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 2.10D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03 Coeff-Com: -0.884D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.876D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=2.01D-03 DE=-6.01D-03 OVMax= 3.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.64D-05 CP: 1.00D+00 1.08D+00 E= -1122.52658850578 Delta-E= -0.000080982959 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52658850578 IErMin= 3 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.448D-01 0.490D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.447D-01 0.489D+00 0.556D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.12D-03 DE=-8.10D-05 OVMax= 1.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 1.09D+00 7.91D-01 E= -1122.52659897201 Delta-E= -0.000010466230 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52659897201 IErMin= 4 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.116D-01 0.108D+00 0.373D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.116D-01 0.108D+00 0.372D+00 0.531D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=6.67D-04 DE=-1.05D-05 OVMax= 9.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.09D+00 8.03D-01 6.76D-01 E= -1122.52660363783 Delta-E= -0.000004665822 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52660363783 IErMin= 5 ErrMin= 6.88D-05 ErrMax= 6.88D-05 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.140D-01 0.155D+00 0.306D+00 0.527D+00 Coeff: -0.234D-02 0.140D-01 0.155D+00 0.306D+00 0.527D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=1.60D-04 DE=-4.67D-06 OVMax= 2.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 1.09D+00 8.19D-01 6.83D-01 6.87D-01 E= -1122.52660406426 Delta-E= -0.000000426426 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52660406426 IErMin= 6 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.746D-02 0.414D-01 0.111D+00 0.326D+00 0.529D+00 Coeff: 0.218D-03-0.746D-02 0.414D-01 0.111D+00 0.326D+00 0.529D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=5.06D-05 DE=-4.26D-07 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.09D+00 8.25D-01 7.00D-01 6.86D-01 CP: 6.61D-01 E= -1122.52660413199 Delta-E= -0.000000067733 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52660413199 IErMin= 7 ErrMin= 8.90D-06 ErrMax= 8.90D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.607D-02 0.253D-02 0.200D-01 0.112D+00 0.285D+00 Coeff-Com: 0.586D+00 Coeff: 0.421D-03-0.607D-02 0.253D-02 0.200D-01 0.112D+00 0.285D+00 Coeff: 0.586D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.94D-05 DE=-6.77D-08 OVMax= 4.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.09D+00 8.26D-01 6.98D-01 7.03D-01 CP: 6.88D-01 6.95D-01 E= -1122.52660413781 Delta-E= -0.000000005823 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52660413781 IErMin= 8 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.289D-02-0.184D-02 0.259D-02 0.386D-01 0.122D+00 Coeff-Com: 0.337D+00 0.504D+00 Coeff: 0.221D-03-0.289D-02-0.184D-02 0.259D-02 0.386D-01 0.122D+00 Coeff: 0.337D+00 0.504D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=7.13D-06 DE=-5.82D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.09D+00 8.25D-01 7.00D-01 7.06D-01 CP: 6.87D-01 6.80D-01 6.03D-01 E= -1122.52660413916 Delta-E= -0.000000001349 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52660413916 IErMin= 9 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-04-0.804D-03-0.929D-03-0.160D-03 0.851D-02 0.318D-01 Coeff-Com: 0.102D+00 0.211D+00 0.649D+00 Coeff: 0.653D-04-0.804D-03-0.929D-03-0.160D-03 0.851D-02 0.318D-01 Coeff: 0.102D+00 0.211D+00 0.649D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=1.14D-06 DE=-1.35D-09 OVMax= 1.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 8.25D-01 7.00D-01 7.07D-01 CP: 6.87D-01 6.84D-01 6.34D-01 8.83D-01 E= -1122.52660413743 Delta-E= 0.000000001737 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.52660413916 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-06 0.344D-04-0.194D-03-0.452D-03-0.169D-02-0.258D-02 Coeff-Com: -0.254D-03 0.297D-01 0.334D+00 0.641D+00 Coeff: -0.112D-06 0.344D-04-0.194D-03-0.452D-03-0.169D-02-0.258D-02 Coeff: -0.254D-03 0.297D-01 0.334D+00 0.641D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.66D-07 DE= 1.74D-09 OVMax= 8.34D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.09D+00 8.25D-01 7.00D-01 7.06D-01 CP: 6.88D-01 6.86D-01 6.35D-01 9.15D-01 8.11D-01 E= -1122.52660413861 Delta-E= -0.000000001180 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.52660413916 IErMin=11 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 3.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-05 0.535D-04-0.451D-04-0.215D-03-0.119D-02-0.272D-02 Coeff-Com: -0.465D-02 0.448D-02 0.128D+00 0.310D+00 0.566D+00 Coeff: -0.303D-05 0.535D-04-0.451D-04-0.215D-03-0.119D-02-0.272D-02 Coeff: -0.465D-02 0.448D-02 0.128D+00 0.310D+00 0.566D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=1.07D-07 DE=-1.18D-09 OVMax= 2.95D-07 SCF Done: E(RB+HF-LYP) = -1122.52660414 A.U. after 11 cycles Convg = 0.4513D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708248042840D+02 PE=-5.321994960928D+03 EE= 2.175631753142D+03 Leave Link 502 at Fri May 23 22:38:29 2008, MaxMem= 62914560 cpu: 554.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3690 LenP2D= 15641. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 22:38:57 2008, MaxMem= 62914560 cpu: 27.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 22:38:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 22:41:37 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.98894123D+00 9.04801384D-02-1.97797591D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765616 -0.000614220 0.001203300 2 6 0.000002619 0.000167407 -0.000563754 3 6 0.000193784 -0.000084299 0.000301645 4 6 -0.000350554 0.000085674 -0.000480565 5 6 0.001184373 0.000197207 0.001021749 6 7 -0.001409915 0.000699460 -0.005390531 7 1 -0.000040714 0.000001551 -0.000004649 8 1 0.000017102 -0.000010977 -0.000004572 9 1 0.000013413 -0.000037646 -0.000034394 10 1 -0.000024934 0.000027073 -0.000018817 11 1 -0.000047501 0.000060026 0.000006255 12 47 -0.000046594 -0.000411239 0.002578984 13 47 0.002877078 -0.001297504 0.002400670 14 47 0.000713380 0.002476112 -0.003230993 15 47 -0.001285976 0.000668197 0.001163132 16 47 0.000492935 -0.001641217 0.000084724 17 47 -0.001522881 -0.000285603 0.000967815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390531 RMS 0.001303445 Leave Link 716 at Fri May 23 22:41:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004157131 RMS 0.000733600 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.39D+00 RLast= 2.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00175 0.00848 0.01495 0.01704 0.01874 Eigenvalues --- 0.01991 0.02017 0.02019 0.02049 0.02076 Eigenvalues --- 0.02121 0.02149 0.02190 0.03094 0.03620 Eigenvalues --- 0.05455 0.06906 0.07208 0.07472 0.08459 Eigenvalues --- 0.09487 0.10362 0.13365 0.15951 0.16000 Eigenvalues --- 0.16000 0.16004 0.16132 0.16417 0.22000 Eigenvalues --- 0.22071 0.24474 0.24923 0.25011 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35424 0.41195 Eigenvalues --- 0.41950 0.44543 0.45751 0.51563 0.52056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01126565D-03. Quartic linear search produced a step of 0.83172. Iteration 1 RMS(Cart)= 0.14984399 RMS(Int)= 0.01079509 Iteration 2 RMS(Cart)= 0.02420385 RMS(Int)= 0.00193965 Iteration 3 RMS(Cart)= 0.00023531 RMS(Int)= 0.00192731 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00192733 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64968 -0.00041 0.00007 -0.00081 -0.00068 2.64899 R2 2.58103 0.00110 0.00133 0.00211 0.00340 2.58443 R3 2.04995 -0.00002 -0.00025 -0.00005 -0.00032 2.04964 R4 2.66106 0.00014 0.00008 0.00002 0.00014 2.66120 R5 2.04997 -0.00001 -0.00012 -0.00002 -0.00015 2.04982 R6 2.66160 0.00004 -0.00009 -0.00017 -0.00030 2.66130 R7 2.05184 -0.00001 0.00007 -0.00002 0.00005 2.05188 R8 2.64934 -0.00043 -0.00051 -0.00100 -0.00153 2.64781 R9 2.05006 -0.00001 -0.00014 0.00004 -0.00009 2.04998 R10 2.58088 0.00112 0.00081 0.00212 0.00301 2.58388 R11 2.04993 0.00000 0.00004 -0.00001 0.00004 2.04997 R12 4.21213 -0.00416 -0.02328 -0.04540 -0.06804 4.14409 R13 5.40545 -0.00205 0.01487 0.00047 0.01780 5.42325 R14 5.84811 0.00013 0.02315 0.04513 0.06573 5.91384 R15 5.94441 -0.00134 0.01979 0.03827 0.05900 6.00341 R16 5.21675 -0.00061 -0.00449 -0.02473 -0.03102 5.18572 R17 5.39386 -0.00058 0.03751 0.04790 0.08597 5.47983 R18 5.33633 -0.00128 -0.05233 -0.05223 -0.10319 5.23314 R19 5.39193 -0.00120 -0.00217 -0.02461 -0.02511 5.36682 R20 7.73318 0.00191 0.00802 0.13776 0.14568 7.87886 R21 5.12962 -0.00042 0.00502 0.00171 0.00364 5.13326 A1 2.12762 -0.00007 -0.00088 0.00046 -0.00045 2.12717 A2 2.10701 0.00004 -0.00057 0.00010 -0.00044 2.10657 A3 2.04855 0.00003 0.00144 -0.00055 0.00090 2.04945 A4 2.07748 0.00025 0.00028 0.00102 0.00134 2.07882 A5 2.08878 -0.00014 0.00009 -0.00045 -0.00037 2.08840 A6 2.11693 -0.00011 -0.00037 -0.00057 -0.00097 2.11596 A7 2.07704 -0.00002 0.00027 -0.00089 -0.00064 2.07640 A8 2.10335 -0.00002 -0.00021 0.00028 0.00008 2.10343 A9 2.10280 0.00003 -0.00004 0.00061 0.00055 2.10335 A10 2.07738 0.00023 0.00026 0.00066 0.00089 2.07827 A11 2.11645 -0.00009 -0.00016 -0.00035 -0.00050 2.11594 A12 2.08935 -0.00014 -0.00010 -0.00029 -0.00038 2.08897 A13 2.12778 -0.00002 -0.00044 0.00097 0.00059 2.12837 A14 2.10699 0.00002 -0.00018 0.00011 -0.00012 2.10688 A15 2.04841 0.00000 0.00062 -0.00108 -0.00048 2.04793 A16 2.07906 -0.00038 0.00051 -0.00220 -0.00172 2.07734 A17 2.09864 0.00022 -0.00087 0.00051 -0.00017 2.09847 A18 2.10470 0.00016 0.00050 0.00188 0.00218 2.10688 A19 2.66614 -0.00073 -0.00923 -0.02446 -0.02999 2.63616 A20 2.32366 0.00055 0.01882 0.01777 0.03489 2.35855 A21 1.06209 0.00049 0.01972 -0.02380 -0.00236 1.05973 A22 0.99542 0.00021 0.01395 -0.03348 -0.01741 0.97801 A23 2.39686 -0.00022 -0.02136 -0.02384 -0.04494 2.35192 A24 1.86913 0.00101 0.03252 0.04397 0.07377 1.94291 A25 2.07426 0.00086 0.02502 0.05623 0.07957 2.15382 A26 1.51430 0.00000 0.01833 0.00855 0.02350 1.53779 A27 1.57224 -0.00012 0.02101 0.01370 0.03302 1.60526 A28 3.03967 0.00096 0.01965 0.03204 0.05210 3.09177 A29 2.65275 0.00225 0.04526 0.05924 0.11804 2.77079 A30 3.16288 0.00050 -0.00809 -0.02771 -0.03787 3.12501 A31 5.08809 0.00011 -0.07245 -0.06610 -0.13509 4.95300 D1 -0.00153 0.00002 0.00065 0.00031 0.00085 -0.00068 D2 3.13714 0.00003 0.00099 0.00120 0.00212 3.13926 D3 -3.13918 0.00000 0.00221 -0.00197 0.00021 -3.13897 D4 -0.00051 0.00000 0.00255 -0.00108 0.00148 0.00097 D5 0.00144 -0.00002 -0.00027 -0.00131 -0.00156 -0.00012 D6 -3.09788 -0.00004 -0.00392 -0.00623 -0.01023 -3.10811 D7 3.13921 0.00000 -0.00179 0.00090 -0.00093 3.13828 D8 0.03990 -0.00001 -0.00543 -0.00401 -0.00961 0.03029 D9 -0.00059 0.00002 -0.00191 0.00291 0.00108 0.00049 D10 3.14010 -0.00001 0.00294 -0.00208 0.00095 3.14105 D11 -3.13921 0.00001 -0.00225 0.00200 -0.00022 -3.13943 D12 0.00148 -0.00002 0.00260 -0.00299 -0.00034 0.00113 D13 0.00270 -0.00005 0.00279 -0.00507 -0.00224 0.00046 D14 3.14006 -0.00002 0.00212 -0.00276 -0.00057 3.13949 D15 -3.13799 -0.00002 -0.00206 -0.00008 -0.00212 -3.14010 D16 -0.00062 0.00001 -0.00273 0.00223 -0.00045 -0.00107 D17 -0.00288 0.00005 -0.00249 0.00419 0.00159 -0.00129 D18 3.13667 0.00001 -0.00164 0.00124 -0.00032 3.13635 D19 -3.14031 0.00002 -0.00182 0.00192 -0.00006 -3.14037 D20 -0.00076 -0.00003 -0.00098 -0.00103 -0.00196 -0.00272 D21 0.00081 -0.00001 0.00121 -0.00098 0.00032 0.00112 D22 3.09997 0.00000 0.00483 0.00392 0.00898 3.10895 D23 -3.13881 0.00003 0.00039 0.00187 0.00216 -3.13665 D24 -0.03965 0.00004 0.00401 0.00677 0.01082 -0.02883 D25 0.42752 -0.00025 -0.05427 -0.13137 -0.18526 0.24226 D26 -1.65548 0.00012 -0.08582 -0.13500 -0.22215 -1.87764 D27 -2.67117 -0.00024 -0.05797 -0.13626 -0.19399 -2.86516 D28 1.52902 0.00012 -0.08952 -0.13989 -0.23088 1.29813 D29 2.77385 -0.00006 -0.03579 -0.03505 -0.06869 2.70516 D30 -2.43016 -0.00074 -0.01479 -0.01869 -0.02942 -2.45958 D31 -0.71401 0.00092 0.05137 0.04716 0.09542 -0.61859 D32 1.99079 -0.00044 -0.03269 -0.01927 -0.05230 1.93848 D33 -1.89718 0.00079 0.04052 0.04341 0.08338 -1.81380 Item Value Threshold Converged? Maximum Force 0.004157 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.554599 0.001800 NO RMS Displacement 0.171091 0.001200 NO Predicted change in Energy=-6.498692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 22:41:43 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338397 -0.358090 -0.797653 2 6 0 0.576119 -0.531601 0.572891 3 6 0 1.807897 -0.113979 1.112772 4 6 0 2.765168 0.466826 0.258603 5 6 0 2.464296 0.612656 -1.102082 6 7 0 1.268617 0.206246 -1.626273 7 1 0 2.016006 -0.236966 2.171331 8 1 0 -0.602072 -0.668173 -1.240111 9 1 0 -0.188144 -0.981535 1.197447 10 1 0 3.725089 0.803215 0.635681 11 1 0 3.180117 1.060852 -1.782891 12 47 0 0.815962 0.509302 -3.750497 13 47 0 -1.048521 0.623142 -5.929220 14 47 0 1.732954 -0.828902 -6.426672 15 47 0 1.306430 2.021097 -6.103502 16 47 0 2.506438 -0.641413 -9.079100 17 47 0 4.165948 -1.948557 -7.371395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401788 0.000000 3 C 2.422549 1.408245 0.000000 4 C 2.772252 2.426431 1.408299 0.000000 5 C 2.356792 2.771294 2.421660 1.401162 0.000000 6 N 1.367624 2.420804 2.809935 2.420811 1.367331 7 H 3.412318 2.171427 1.085810 2.171427 3.411460 8 H 1.084621 2.166509 3.413376 3.856511 3.325987 9 H 2.155541 1.084717 2.178073 3.420706 3.855479 10 H 3.856521 3.420773 2.178184 1.084801 2.155396 11 H 3.325577 3.855700 3.412929 2.166275 1.084795 12 Ag 3.114438 4.453390 5.002379 4.458037 3.121184 13 Ag 5.405491 6.800760 7.634928 7.270339 5.970030 14 Ag 5.818274 7.100742 7.573635 6.887473 5.564549 15 Ag 5.894883 7.184973 7.542190 6.709699 5.323397 16 Ag 8.565222 9.843734 10.229389 9.406797 8.075102 17 Ag 7.771346 8.832118 8.994841 8.124847 6.982815 6 7 8 9 10 6 N 0.000000 7 H 3.895745 0.000000 8 H 2.100764 4.321830 0.000000 9 H 3.392105 2.522124 2.492232 0.000000 10 H 3.392206 2.522135 4.940435 4.337546 0.000000 11 H 2.099694 4.321500 4.193936 4.939529 2.492561 12 Ag 2.192958 6.088109 3.114371 5.264312 5.271429 13 Ag 4.904924 8.703451 4.884113 7.355585 8.118972 14 Ag 4.932643 8.623003 5.690220 7.863912 7.517263 15 Ag 4.831220 8.606696 5.875979 8.034514 7.262901 16 Ag 7.602325 11.268376 8.432870 10.629387 9.896920 17 Ag 6.785582 9.930530 7.871852 9.660140 8.478199 11 12 13 14 15 11 H 0.000000 12 Ag 3.124886 0.000000 13 Ag 5.938436 2.869859 0.000000 14 Ag 5.218252 3.129469 3.176868 0.000000 15 Ag 4.806293 2.839492 2.744167 2.899803 0.000000 16 Ag 7.522381 5.707527 4.915137 2.769260 4.169312 17 Ag 6.423378 5.511296 5.990341 2.839998 5.053964 16 17 16 Ag 0.000000 17 Ag 2.716404 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2236648 0.0945836 0.0753521 Leave Link 202 at Fri May 23 22:41:45 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.1147882208 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 22:41:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3696 LenP2D= 15647. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 22:42:04 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 22:42:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8818.42245516697 Leave Link 401 at Fri May 23 22:42:41 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.49773564821 DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.49773564821 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 9.96D-03 BMatP= 9.96D-03 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.71D-02 MaxDP=6.51D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-02 CP: 1.00D+00 E= -1121.55814896006 Delta-E= 0.939586688150 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.33D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1122.49773564821 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 1.33D-01 EMaxC= 1.00D+00 BMatC= 1.73D+00 BMatP= 9.96D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.517D-02 Coeff: 0.995D+00 0.517D-02 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=3.20D-02 DE= 9.40D-01 OVMax= 9.52D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-03 CP: 9.99D-01 8.29D-03 E= -1122.52684410902 Delta-E= -0.968695148955 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52684410902 IErMin= 3 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D+00 BMatC= 2.08D-04 BMatP= 9.96D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-01 0.435D-02 0.108D+01 Coeff: -0.848D-01 0.435D-02 0.108D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=4.19D-03 DE=-9.69D-01 OVMax= 7.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 9.99D-01 9.68D-03 1.08D+00 E= -1122.52723998274 Delta-E= -0.000395873722 Rises=F Damp=F DIIS: error= 6.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52723998274 IErMin= 4 ErrMin= 6.33D-04 ErrMax= 6.33D-04 EMaxC= 1.00D+00 BMatC= 1.09D-04 BMatP= 2.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.185D-03 0.500D+00 0.546D+00 Coeff: -0.467D-01 0.185D-03 0.500D+00 0.546D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=2.36D-03 DE=-3.96D-04 OVMax= 3.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.21D-05 CP: 9.99D-01 9.52D-03 1.09D+00 7.28D-01 E= -1122.52733915503 Delta-E= -0.000099172291 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52733915503 IErMin= 5 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D+00 BMatC= 2.03D-05 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01-0.516D-03 0.159D+00 0.332D+00 0.526D+00 Coeff: -0.165D-01-0.516D-03 0.159D+00 0.332D+00 0.526D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=1.09D-03 DE=-9.92D-05 OVMax= 1.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 9.40D-03 1.09D+00 7.64D-01 6.55D-01 E= -1122.52736016066 Delta-E= -0.000021005626 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52736016066 IErMin= 6 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D+00 BMatC= 2.52D-06 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02-0.122D-03 0.298D-01 0.126D+00 0.303D+00 0.545D+00 Coeff: -0.382D-02-0.122D-03 0.298D-01 0.126D+00 0.303D+00 0.545D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=5.33D-04 DE=-2.10D-05 OVMax= 7.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.69D-06 CP: 9.99D-01 9.43D-03 1.10D+00 7.72D-01 6.81D-01 CP: 7.39D-01 E= -1122.52736236177 Delta-E= -0.000002201115 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52736236177 IErMin= 7 ErrMin= 7.67D-05 ErrMax= 7.67D-05 EMaxC= 1.00D+00 BMatC= 4.71D-07 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04 0.359D-04-0.616D-02 0.293D-01 0.113D+00 0.352D+00 Coeff-Com: 0.511D+00 Coeff: 0.900D-04 0.359D-04-0.616D-02 0.293D-01 0.113D+00 0.352D+00 Coeff: 0.511D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=1.76D-04 DE=-2.20D-06 OVMax= 2.84D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 9.99D-01 9.45D-03 1.10D+00 7.73D-01 6.95D-01 CP: 7.81D-01 6.51D-01 E= -1122.52736284517 Delta-E= -0.000000483401 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52736284517 IErMin= 8 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D+00 BMatC= 2.88D-08 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03 0.134D-04-0.605D-02 0.204D-02 0.273D-01 0.123D+00 Coeff-Com: 0.264D+00 0.589D+00 Coeff: 0.401D-03 0.134D-04-0.605D-02 0.204D-02 0.273D-01 0.123D+00 Coeff: 0.264D+00 0.589D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=4.62D-05 DE=-4.83D-07 OVMax= 9.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.99D-01 9.45D-03 1.10D+00 7.75D-01 6.96D-01 CP: 7.85D-01 6.60D-01 6.83D-01 E= -1122.52736287143 Delta-E= -0.000000026255 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52736287143 IErMin= 9 ErrMin= 9.59D-06 ErrMax= 9.59D-06 EMaxC= 1.00D+00 BMatC= 5.98D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.160D-06-0.304D-02-0.267D-02 0.252D-02 0.315D-01 Coeff-Com: 0.101D+00 0.370D+00 0.501D+00 Coeff: 0.241D-03-0.160D-06-0.304D-02-0.267D-02 0.252D-02 0.315D-01 Coeff: 0.101D+00 0.370D+00 0.501D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=2.23D-05 DE=-2.63D-08 OVMax= 3.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 9.99D-01 9.44D-03 1.10D+00 7.75D-01 6.97D-01 CP: 7.85D-01 6.65D-01 7.12D-01 5.72D-01 E= -1122.52736287815 Delta-E= -0.000000006720 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.52736287815 IErMin=10 ErrMin= 8.77D-07 ErrMax= 8.77D-07 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.196D-06-0.110D-02-0.130D-02-0.108D-03 0.863D-02 Coeff-Com: 0.329D-01 0.139D+00 0.224D+00 0.598D+00 Coeff: 0.918D-04-0.196D-06-0.110D-02-0.130D-02-0.108D-03 0.863D-02 Coeff: 0.329D-01 0.139D+00 0.224D+00 0.598D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.78D-06 DE=-6.72D-09 OVMax= 4.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.35D-08 CP: 9.99D-01 9.44D-03 1.10D+00 7.75D-01 6.97D-01 CP: 7.86D-01 6.67D-01 7.12D-01 5.80D-01 8.13D-01 E= -1122.52736287826 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.52736287826 IErMin=11 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D+00 BMatC= 1.62D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-05 0.118D-06-0.558D-04-0.192D-03-0.397D-03-0.618D-03 Coeff-Com: 0.378D-04 0.896D-02 0.285D-01 0.278D+00 0.686D+00 Coeff: 0.674D-05 0.118D-06-0.558D-04-0.192D-03-0.397D-03-0.618D-03 Coeff: 0.378D-04 0.896D-02 0.285D-01 0.278D+00 0.686D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=6.85D-07 DE=-1.11D-10 OVMax= 1.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 9.99D-01 9.44D-03 1.10D+00 7.75D-01 6.97D-01 CP: 7.86D-01 6.67D-01 7.14D-01 5.81D-01 8.56D-01 CP: 8.25D-01 E= -1122.52736287920 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1122.52736287920 IErMin=12 ErrMin= 5.35D-08 ErrMax= 5.35D-08 EMaxC= 1.00D+00 BMatC= 1.54D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05-0.142D-08 0.461D-04-0.795D-05-0.186D-03-0.874D-03 Coeff-Com: -0.218D-02-0.496D-02-0.678D-03 0.976D-01 0.340D+00 0.571D+00 Coeff: -0.266D-05-0.142D-08 0.461D-04-0.795D-05-0.186D-03-0.874D-03 Coeff: -0.218D-02-0.496D-02-0.678D-03 0.976D-01 0.340D+00 0.571D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.09D-07 DE=-9.39D-10 OVMax= 5.73D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 9.99D-01 9.44D-03 1.10D+00 7.75D-01 6.97D-01 CP: 7.86D-01 6.67D-01 7.14D-01 5.84D-01 8.63D-01 CP: 8.41D-01 7.15D-01 E= -1122.52736287842 Delta-E= 0.000000000777 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1122.52736287920 IErMin=13 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D+00 BMatC= 8.43D-14 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05-0.816D-08 0.252D-04 0.927D-05-0.587D-04-0.369D-03 Coeff-Com: -0.102D-02-0.300D-02-0.233D-02 0.269D-01 0.112D+00 0.261D+00 Coeff-Com: 0.607D+00 Coeff: -0.167D-05-0.816D-08 0.252D-04 0.927D-05-0.587D-04-0.369D-03 Coeff: -0.102D-02-0.300D-02-0.233D-02 0.269D-01 0.112D+00 0.261D+00 Coeff: 0.607D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=7.68D-08 DE= 7.77D-10 OVMax= 1.69D-07 SCF Done: E(RB+HF-LYP) = -1122.52736288 A.U. after 13 cycles Convg = 0.3000D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708270595370D+02 PE=-5.320243280929D+03 EE= 2.174774070293D+03 Leave Link 502 at Fri May 23 22:53:42 2008, MaxMem= 62914560 cpu: 658.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3696 LenP2D= 15647. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 22:54:09 2008, MaxMem= 62914560 cpu: 27.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 22:54:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 22:56:50 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.98770639D+00 8.40586890D-02-1.96422625D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370851 0.000028310 0.000790670 2 6 -0.000003480 0.000030584 -0.000307275 3 6 -0.000072635 -0.000151288 0.000143977 4 6 -0.000027666 0.000053907 -0.000152294 5 6 0.000146343 -0.000039650 0.000500507 6 7 -0.000247327 -0.000490426 0.000092892 7 1 -0.000048516 0.000033485 -0.000031232 8 1 -0.000003985 -0.000034821 -0.000200591 9 1 -0.000085028 -0.000034500 -0.000023729 10 1 0.000007139 0.000061952 0.000003935 11 1 -0.000045322 -0.000035319 -0.000073018 12 47 -0.001407006 0.000495544 -0.002360760 13 47 0.002869549 -0.001636332 0.002110854 14 47 -0.001157486 0.003907849 0.000666928 15 47 -0.000453678 -0.000312677 0.000839945 16 47 0.001182488 -0.001270802 -0.002682149 17 47 -0.001024243 -0.000605818 0.000681340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907849 RMS 0.001037571 Leave Link 716 at Fri May 23 22:56:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002044117 RMS 0.000555112 Search for a local minimum. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.17D+00 RLast= 5.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00874 0.01494 0.01677 0.01991 Eigenvalues --- 0.01998 0.02018 0.02022 0.02066 0.02083 Eigenvalues --- 0.02118 0.02184 0.02229 0.02989 0.03805 Eigenvalues --- 0.05012 0.06612 0.07013 0.07436 0.08450 Eigenvalues --- 0.09361 0.09871 0.14250 0.15982 0.16000 Eigenvalues --- 0.16000 0.16003 0.16367 0.16583 0.22004 Eigenvalues --- 0.22069 0.24681 0.24974 0.24982 0.35285 Eigenvalues --- 0.35398 0.35405 0.35408 0.35425 0.41209 Eigenvalues --- 0.41952 0.44544 0.45747 0.51562 0.52036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.53172257D-04. Quartic linear search produced a step of 0.15478. Iteration 1 RMS(Cart)= 0.04017506 RMS(Int)= 0.00095147 Iteration 2 RMS(Cart)= 0.00068428 RMS(Int)= 0.00046035 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00046040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 -0.00033 -0.00011 -0.00090 -0.00099 2.64801 R2 2.58443 0.00000 0.00053 0.00090 0.00141 2.58585 R3 2.04964 0.00009 -0.00005 0.00020 0.00015 2.04979 R4 2.66120 -0.00006 0.00002 -0.00002 0.00002 2.66122 R5 2.04982 0.00005 -0.00002 0.00008 0.00005 2.04987 R6 2.66130 0.00013 -0.00005 0.00028 0.00022 2.66152 R7 2.05188 -0.00004 0.00001 -0.00010 -0.00009 2.05179 R8 2.64781 -0.00006 -0.00024 -0.00054 -0.00079 2.64702 R9 2.04998 0.00003 -0.00001 0.00004 0.00003 2.05001 R10 2.58388 0.00019 0.00047 0.00119 0.00168 2.58556 R11 2.04997 0.00001 0.00001 0.00009 0.00010 2.05006 R12 4.14409 0.00074 -0.01053 -0.00430 -0.01470 4.12939 R13 5.42325 -0.00204 0.00275 -0.02828 -0.02492 5.39833 R14 5.91384 -0.00021 0.01017 0.00500 0.01460 5.92844 R15 6.00341 -0.00180 0.00913 -0.02513 -0.01583 5.98758 R16 5.18572 0.00007 -0.00480 -0.00971 -0.01493 5.17079 R17 5.47983 -0.00156 0.01331 -0.01231 0.00121 5.48105 R18 5.23314 0.00141 -0.01597 0.02904 0.01352 5.24666 R19 5.36682 -0.00065 -0.00389 -0.00447 -0.00795 5.35887 R20 7.87886 0.00181 0.02255 0.02600 0.04841 7.92727 R21 5.13326 -0.00019 0.00056 -0.00602 -0.00624 5.12702 A1 2.12717 0.00031 -0.00007 0.00098 0.00090 2.12807 A2 2.10657 0.00001 -0.00007 0.00036 0.00030 2.10687 A3 2.04945 -0.00032 0.00014 -0.00134 -0.00120 2.04825 A4 2.07882 0.00000 0.00021 0.00018 0.00040 2.07922 A5 2.08840 -0.00006 -0.00006 -0.00047 -0.00053 2.08788 A6 2.11596 0.00006 -0.00015 0.00029 0.00013 2.11609 A7 2.07640 -0.00009 -0.00010 -0.00050 -0.00060 2.07581 A8 2.10343 0.00003 0.00001 0.00016 0.00018 2.10361 A9 2.10335 0.00006 0.00009 0.00034 0.00042 2.10377 A10 2.07827 0.00002 0.00014 0.00040 0.00053 2.07879 A11 2.11594 0.00002 -0.00008 0.00008 0.00001 2.11596 A12 2.08897 -0.00004 -0.00006 -0.00049 -0.00054 2.08843 A13 2.12837 0.00008 0.00009 0.00045 0.00057 2.12894 A14 2.10688 0.00005 -0.00002 0.00030 0.00027 2.10715 A15 2.04793 -0.00013 -0.00007 -0.00075 -0.00083 2.04710 A16 2.07734 -0.00032 -0.00027 -0.00152 -0.00179 2.07555 A17 2.09847 0.00001 -0.00003 0.00066 0.00072 2.09919 A18 2.10688 0.00030 0.00034 0.00083 0.00108 2.10796 A19 2.63616 -0.00060 -0.00464 -0.00562 -0.00929 2.62687 A20 2.35855 0.00051 0.00540 0.00422 0.00905 2.36761 A21 1.05973 0.00060 -0.00037 0.00800 0.00793 1.06766 A22 0.97801 0.00048 -0.00269 0.00382 0.00147 0.97948 A23 2.35192 0.00039 -0.00696 0.00090 -0.00582 2.34610 A24 1.94291 0.00059 0.01142 0.01542 0.02613 1.96904 A25 2.15382 0.00070 0.01231 0.01290 0.02477 2.17859 A26 1.53779 -0.00002 0.00364 0.00772 0.01062 1.54841 A27 1.60526 -0.00037 0.00511 -0.00004 0.00464 1.60990 A28 3.09177 0.00116 0.00806 0.01583 0.02375 3.11552 A29 2.77079 0.00167 0.01827 0.02758 0.04917 2.81996 A30 3.12501 0.00099 -0.00586 0.00017 -0.00598 3.11903 A31 4.95300 -0.00005 -0.02091 -0.02072 -0.04082 4.91217 D1 -0.00068 0.00001 0.00013 0.00084 0.00095 0.00028 D2 3.13926 -0.00001 0.00033 0.00028 0.00060 3.13986 D3 -3.13897 0.00000 0.00003 0.00040 0.00042 -3.13855 D4 0.00097 -0.00002 0.00023 -0.00016 0.00006 0.00103 D5 -0.00012 0.00001 -0.00024 0.00023 0.00000 -0.00012 D6 -3.10811 0.00003 -0.00158 0.00127 -0.00034 -3.10845 D7 3.13828 0.00003 -0.00014 0.00067 0.00051 3.13879 D8 0.03029 0.00004 -0.00149 0.00170 0.00017 0.03046 D9 0.00049 -0.00001 0.00017 -0.00159 -0.00141 -0.00092 D10 3.14105 -0.00004 0.00015 0.00005 0.00022 3.14127 D11 -3.13943 0.00001 -0.00003 -0.00102 -0.00104 -3.14047 D12 0.00113 -0.00002 -0.00005 0.00063 0.00058 0.00172 D13 0.00046 -0.00001 -0.00035 0.00129 0.00095 0.00141 D14 3.13949 -0.00002 -0.00009 0.00100 0.00092 3.14041 D15 -3.14010 0.00002 -0.00033 -0.00035 -0.00068 -3.14078 D16 -0.00107 0.00001 -0.00007 -0.00065 -0.00071 -0.00178 D17 -0.00129 0.00003 0.00025 -0.00022 0.00000 -0.00130 D18 3.13635 0.00001 -0.00005 0.00041 0.00038 3.13673 D19 -3.14037 0.00004 -0.00001 0.00007 0.00003 -3.14034 D20 -0.00272 0.00002 -0.00030 0.00070 0.00041 -0.00231 D21 0.00112 -0.00003 0.00005 -0.00055 -0.00048 0.00064 D22 3.10895 -0.00005 0.00139 -0.00159 -0.00015 3.10880 D23 -3.13665 -0.00001 0.00033 -0.00117 -0.00085 -3.13751 D24 -0.02883 -0.00003 0.00168 -0.00221 -0.00052 -0.02935 D25 0.24226 -0.00018 -0.02867 -0.02851 -0.05712 0.18514 D26 -1.87764 0.00025 -0.03438 -0.01769 -0.05233 -1.92996 D27 -2.86516 -0.00016 -0.03003 -0.02742 -0.05741 -2.92256 D28 1.29813 0.00028 -0.03574 -0.01659 -0.05262 1.24552 D29 2.70516 0.00032 -0.01063 0.00725 -0.00304 2.70212 D30 -2.45958 -0.00048 -0.00455 -0.00783 -0.01160 -2.47118 D31 -0.61859 0.00078 0.01477 0.01398 0.02820 -0.59039 D32 1.93848 0.00012 -0.00810 -0.00016 -0.00834 1.93014 D33 -1.81380 0.00086 0.01291 0.02662 0.03920 -1.77460 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.144543 0.001800 NO RMS Displacement 0.040384 0.001200 NO Predicted change in Energy=-1.864825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 22:56:55 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324661 -0.333087 -0.788006 2 6 0 0.564420 -0.499176 0.582568 3 6 0 1.808751 -0.107727 1.113219 4 6 0 2.776777 0.438837 0.248445 5 6 0 2.473841 0.578677 -1.111982 6 7 0 1.264963 0.198665 -1.627954 7 1 0 2.018622 -0.225927 2.171926 8 1 0 -0.625544 -0.623169 -1.223368 9 1 0 -0.208418 -0.923340 1.214606 10 1 0 3.747079 0.753758 0.617458 11 1 0 3.198147 1.000520 -1.800693 12 47 0 0.811432 0.490696 -3.745511 13 47 0 -1.060288 0.546653 -5.902851 14 47 0 1.752652 -0.808578 -6.441431 15 47 0 1.232984 2.025280 -6.107097 16 47 0 2.553850 -0.609406 -9.092257 17 47 0 4.196772 -1.908553 -7.367745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401265 0.000000 3 C 2.422388 1.408255 0.000000 4 C 2.771817 2.426114 1.408417 0.000000 5 C 2.356958 2.771129 2.421779 1.400745 0.000000 6 N 1.368372 2.421601 2.811336 2.421598 1.368219 7 H 3.412064 2.171503 1.085761 2.171748 3.411548 8 H 1.084701 2.166285 3.413372 3.856148 3.326113 9 H 2.154769 1.084743 2.178182 3.420583 3.855332 10 H 3.856100 3.420581 2.178313 1.084819 2.154704 11 H 3.325802 3.855585 3.413138 2.166104 1.084847 12 Ag 3.108440 4.446698 4.995999 4.451624 3.115577 13 Ag 5.371561 6.767133 7.608208 7.250733 5.953446 14 Ag 5.850339 7.130511 7.587297 6.881811 5.554063 15 Ag 5.888945 7.181328 7.550774 6.730008 5.346360 16 Ag 8.602687 9.877865 10.244930 9.401980 8.068626 17 Ag 7.795402 8.853688 8.992906 8.095244 6.949056 6 7 8 9 10 6 N 0.000000 7 H 3.897097 0.000000 8 H 2.100742 4.321739 0.000000 9 H 3.392624 2.522410 2.491549 0.000000 10 H 3.392772 2.522641 4.940080 4.337649 0.000000 11 H 2.100001 4.321707 4.194076 4.939428 2.491922 12 Ag 2.185182 6.081686 3.109148 5.257600 5.265237 13 Ag 4.878794 8.676323 4.843041 7.317429 8.103585 14 Ag 4.941856 8.637137 5.737454 7.904042 7.499770 15 Ag 4.837382 8.615531 5.858260 8.023674 7.290890 16 Ag 7.617744 11.283410 8.486940 10.675210 9.877276 17 Ag 6.780934 9.928790 7.915826 9.697066 8.429329 11 12 13 14 15 11 H 0.000000 12 Ag 3.120679 0.000000 13 Ag 5.930258 2.856674 0.000000 14 Ag 5.186399 3.137195 3.168493 0.000000 15 Ag 4.843254 2.847761 2.736265 2.900445 0.000000 16 Ag 7.494924 5.730091 4.956892 2.776412 4.194930 17 Ag 6.360190 5.507949 5.984198 2.835794 5.084124 16 17 16 Ag 0.000000 17 Ag 2.713101 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2241070 0.0942754 0.0751144 Leave Link 202 at Fri May 23 22:56:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.8152735170 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 22:57:11 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3695 LenP2D= 15640. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 22:57:30 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 22:57:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8819.06839209713 Leave Link 401 at Fri May 23 22:58:06 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52609706619 DIIS: error= 2.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52609706619 IErMin= 1 ErrMin= 2.86D-03 ErrMax= 2.86D-03 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.134 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.18D-04 MaxDP=6.70D-03 OVMax= 1.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.18D-04 CP: 1.00D+00 E= -1122.52767399680 Delta-E= -0.001576930612 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52767399680 IErMin= 2 ErrMin= 4.49D-04 ErrMax= 4.49D-04 EMaxC= 1.00D-01 BMatC= 8.43D-06 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: -0.915D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.911D-01 0.109D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=9.99D-04 DE=-1.58D-03 OVMax= 1.75D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.20D-05 CP: 1.00D+00 1.09D+00 E= -1122.52769567227 Delta-E= -0.000021675464 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52769567227 IErMin= 3 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 8.43D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.472D-01 0.501D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.472D-01 0.500D+00 0.547D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=4.20D-04 DE=-2.17D-05 OVMax= 9.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.10D+00 7.88D-01 E= -1122.52769906219 Delta-E= -0.000003389919 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52769906219 IErMin= 4 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-02 0.718D-01 0.286D+00 0.651D+00 Coeff: -0.838D-02 0.718D-01 0.286D+00 0.651D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.88D-04 DE=-3.39D-06 OVMax= 2.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 1.10D+00 8.19D-01 7.27D-01 E= -1122.52769958218 Delta-E= -0.000000519989 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52769958218 IErMin= 5 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.118D-01 0.139D+00 0.394D+00 0.457D+00 Coeff: -0.216D-02 0.118D-01 0.139D+00 0.394D+00 0.457D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=9.76D-05 DE=-5.20D-07 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 8.24D-01 7.45D-01 7.28D-01 E= -1122.52769966329 Delta-E= -0.000000081115 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52769966329 IErMin= 6 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 8.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.817D-02 0.213D-01 0.934D-01 0.277D+00 0.616D+00 Coeff: 0.424D-03-0.817D-02 0.213D-01 0.934D-01 0.277D+00 0.616D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=3.62D-05 DE=-8.11D-08 OVMax= 4.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 1.10D+00 8.28D-01 7.62D-01 7.50D-01 CP: 6.78D-01 E= -1122.52769967397 Delta-E= -0.000000010682 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52769967397 IErMin= 7 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.618D-02-0.152D-02 0.157D-01 0.120D+00 0.376D+00 Coeff-Com: 0.496D+00 Coeff: 0.469D-03-0.618D-02-0.152D-02 0.157D-01 0.120D+00 0.376D+00 Coeff: 0.496D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=7.60D-06 DE=-1.07D-08 OVMax= 1.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.10D+00 8.29D-01 7.60D-01 7.58D-01 CP: 7.05D-01 5.92D-01 E= -1122.52769967585 Delta-E= -0.000000001873 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52769967585 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.291D-02-0.206D-02 0.324D-02 0.494D-01 0.171D+00 Coeff-Com: 0.272D+00 0.510D+00 Coeff: 0.231D-03-0.291D-02-0.206D-02 0.324D-02 0.494D-01 0.171D+00 Coeff: 0.272D+00 0.510D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=2.68D-06 DE=-1.87D-09 OVMax= 5.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 1.10D+00 8.29D-01 7.60D-01 7.59D-01 CP: 7.11D-01 5.81D-01 6.84D-01 E= -1122.52769967489 Delta-E= 0.000000000952 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.52769967585 IErMin= 9 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-04-0.692D-03-0.817D-03-0.221D-03 0.968D-02 0.378D-01 Coeff-Com: 0.750D-01 0.260D+00 0.619D+00 Coeff: 0.589D-04-0.692D-03-0.817D-03-0.221D-03 0.968D-02 0.378D-01 Coeff: 0.750D-01 0.260D+00 0.619D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=6.31D-07 DE= 9.52D-10 OVMax= 1.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.10D+00 8.29D-01 7.60D-01 7.60D-01 CP: 7.11D-01 5.82D-01 7.04D-01 8.49D-01 E= -1122.52769967627 Delta-E= -0.000000001379 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.52769967627 IErMin=10 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.709D-04-0.128D-03-0.604D-03-0.222D-02-0.581D-02 Coeff-Com: -0.972D-03 0.590D-01 0.325D+00 0.625D+00 Coeff: -0.319D-05 0.709D-04-0.128D-03-0.604D-03-0.222D-02-0.581D-02 Coeff: -0.972D-03 0.590D-01 0.325D+00 0.625D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.75D-07 DE=-1.38D-09 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1122.52769968 A.U. after 10 cycles Convg = 0.7913D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708254676528D+02 PE=-5.319640801637D+03 EE= 2.174472360791D+03 Leave Link 502 at Fri May 23 23:06:33 2008, MaxMem= 62914560 cpu: 503.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3695 LenP2D= 15640. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 23:07:00 2008, MaxMem= 62914560 cpu: 26.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 23:07:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 23:09:41 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.98448941D+00 8.67218022D-02-1.96242809D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469820 0.000186422 -0.000119633 2 6 -0.000014277 0.000042244 0.000066572 3 6 -0.000013237 -0.000251170 -0.000079012 4 6 0.000043153 0.000073004 0.000156252 5 6 -0.000373287 -0.000139909 -0.000123505 6 7 0.000322478 -0.000655495 0.002008348 7 1 -0.000039283 0.000076143 -0.000003134 8 1 0.000008503 -0.000041752 -0.000115032 9 1 -0.000057427 -0.000014890 -0.000003172 10 1 -0.000006993 0.000051875 0.000031962 11 1 -0.000041079 -0.000023942 -0.000024518 12 47 -0.001291292 0.000725349 -0.003326391 13 47 0.002152907 -0.001830531 0.001591966 14 47 -0.001323711 0.003869936 0.000478134 15 47 -0.000004506 -0.000207366 0.001092191 16 47 0.000909622 -0.001106698 -0.002417685 17 47 -0.000741391 -0.000753221 0.000786658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869936 RMS 0.001054925 Leave Link 716 at Fri May 23 23:09:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001854146 RMS 0.000536406 Search for a local minimum. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.81D+00 RLast= 1.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00769 0.01104 0.01545 0.01978 Eigenvalues --- 0.01995 0.02015 0.02019 0.02037 0.02067 Eigenvalues --- 0.02111 0.02117 0.02209 0.02413 0.03155 Eigenvalues --- 0.04002 0.06383 0.06968 0.07493 0.08435 Eigenvalues --- 0.09466 0.09741 0.13786 0.15999 0.16000 Eigenvalues --- 0.16001 0.16025 0.16367 0.16430 0.21997 Eigenvalues --- 0.22120 0.24878 0.24957 0.25400 0.35285 Eigenvalues --- 0.35398 0.35404 0.35406 0.35426 0.41195 Eigenvalues --- 0.41988 0.44544 0.45807 0.51559 0.52770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.25033547D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03633940 RMS(Int)= 0.00143435 Iteration 2 RMS(Cart)= 0.00111648 RMS(Int)= 0.00042696 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00042699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64801 0.00000 -0.00198 0.00003 -0.00193 2.64608 R2 2.58585 -0.00044 0.00283 -0.00078 0.00204 2.58789 R3 2.04979 0.00004 0.00030 0.00017 0.00047 2.05026 R4 2.66122 -0.00008 0.00003 0.00023 0.00028 2.66149 R5 2.04987 0.00004 0.00010 0.00006 0.00016 2.05002 R6 2.66152 0.00001 0.00045 0.00008 0.00052 2.66204 R7 2.05179 -0.00002 -0.00018 -0.00007 -0.00025 2.05154 R8 2.64702 0.00016 -0.00158 -0.00004 -0.00163 2.64539 R9 2.05001 0.00003 0.00007 0.00006 0.00012 2.05013 R10 2.58556 -0.00033 0.00335 -0.00050 0.00286 2.58842 R11 2.05006 -0.00001 0.00019 0.00007 0.00027 2.05033 R12 4.12939 0.00185 -0.02939 0.01956 -0.00981 4.11958 R13 5.39833 -0.00158 -0.04983 -0.04131 -0.09131 5.30702 R14 5.92844 -0.00045 0.02920 -0.00198 0.02730 5.95574 R15 5.98758 -0.00175 -0.03165 -0.07764 -0.10875 5.87884 R16 5.17079 0.00046 -0.02986 0.01387 -0.01612 5.15467 R17 5.48105 -0.00157 0.00243 -0.03489 -0.03257 5.44847 R18 5.24666 0.00099 0.02703 0.03853 0.06592 5.31258 R19 5.35887 -0.00054 -0.01589 -0.01338 -0.02889 5.32999 R20 7.92727 0.00180 0.09682 0.05449 0.15089 8.07816 R21 5.12702 0.00008 -0.01249 -0.00697 -0.01988 5.10714 A1 2.12807 0.00018 0.00180 0.00027 0.00205 2.13011 A2 2.10687 0.00000 0.00060 0.00025 0.00086 2.10773 A3 2.04825 -0.00018 -0.00240 -0.00053 -0.00291 2.04534 A4 2.07922 -0.00008 0.00079 -0.00040 0.00040 2.07962 A5 2.08788 0.00001 -0.00106 -0.00020 -0.00125 2.08663 A6 2.11609 0.00007 0.00026 0.00059 0.00085 2.11694 A7 2.07581 -0.00005 -0.00119 0.00019 -0.00101 2.07479 A8 2.10361 0.00004 0.00036 0.00015 0.00051 2.10411 A9 2.10377 0.00002 0.00084 -0.00033 0.00050 2.10427 A10 2.07879 -0.00008 0.00106 -0.00036 0.00069 2.07948 A11 2.11596 0.00003 0.00003 0.00035 0.00038 2.11634 A12 2.08843 0.00004 -0.00108 0.00001 -0.00107 2.08736 A13 2.12894 0.00006 0.00113 0.00023 0.00138 2.13031 A14 2.10715 0.00002 0.00054 0.00013 0.00066 2.10781 A15 2.04710 -0.00008 -0.00167 -0.00037 -0.00205 2.04505 A16 2.07555 -0.00003 -0.00358 0.00008 -0.00350 2.07205 A17 2.09919 -0.00013 0.00145 -0.00069 0.00085 2.10004 A18 2.10796 0.00016 0.00215 0.00058 0.00264 2.11060 A19 2.62687 -0.00055 -0.01858 -0.00348 -0.02129 2.60558 A20 2.36761 0.00041 0.01811 0.00147 0.01877 2.38638 A21 1.06766 -0.00009 0.01586 0.00040 0.01683 1.08448 A22 0.97948 -0.00003 0.00294 0.00026 0.00345 0.98293 A23 2.34610 0.00034 -0.01164 0.00620 -0.00543 2.34066 A24 1.96904 0.00042 0.05226 0.01217 0.06308 2.03212 A25 2.17859 0.00075 0.04954 0.01177 0.06187 2.24047 A26 1.54841 -0.00026 0.02124 -0.01156 0.00751 1.55593 A27 1.60990 -0.00037 0.00928 -0.01312 -0.00508 1.60483 A28 3.11552 0.00118 0.04750 0.02609 0.07428 3.18980 A29 2.81996 0.00162 0.09835 0.05165 0.15130 2.97126 A30 3.11903 0.00065 -0.01197 0.01599 0.00306 3.12209 A31 4.91217 -0.00009 -0.08165 -0.01634 -0.09826 4.81391 D1 0.00028 -0.00001 0.00191 -0.00236 -0.00045 -0.00017 D2 3.13986 -0.00002 0.00119 -0.00218 -0.00098 3.13888 D3 -3.13855 -0.00002 0.00084 -0.00078 0.00006 -3.13849 D4 0.00103 -0.00002 0.00013 -0.00060 -0.00047 0.00056 D5 -0.00012 0.00001 -0.00001 0.00058 0.00057 0.00045 D6 -3.10845 0.00003 -0.00069 0.00160 0.00091 -3.10755 D7 3.13879 0.00002 0.00103 -0.00094 0.00008 3.13888 D8 0.03046 0.00004 0.00035 0.00008 0.00042 0.03088 D9 -0.00092 0.00002 -0.00281 0.00406 0.00124 0.00032 D10 3.14127 -0.00005 0.00044 -0.00321 -0.00277 3.13850 D11 -3.14047 0.00003 -0.00209 0.00387 0.00179 -3.13869 D12 0.00172 -0.00004 0.00117 -0.00339 -0.00223 -0.00051 D13 0.00141 -0.00004 0.00190 -0.00406 -0.00215 -0.00074 D14 3.14041 -0.00005 0.00184 -0.00446 -0.00261 3.13780 D15 -3.14078 0.00003 -0.00135 0.00321 0.00186 -3.13892 D16 -0.00178 0.00003 -0.00141 0.00281 0.00140 -0.00038 D17 -0.00130 0.00004 -0.00001 0.00235 0.00235 0.00105 D18 3.13673 0.00001 0.00076 0.00045 0.00122 3.13795 D19 -3.14034 0.00005 0.00005 0.00275 0.00280 -3.13754 D20 -0.00231 0.00001 0.00082 0.00085 0.00167 -0.00064 D21 0.00064 -0.00003 -0.00096 -0.00058 -0.00154 -0.00089 D22 3.10880 -0.00005 -0.00029 -0.00163 -0.00191 3.10689 D23 -3.13751 0.00001 -0.00171 0.00126 -0.00045 -3.13795 D24 -0.02935 -0.00002 -0.00104 0.00021 -0.00082 -0.03017 D25 0.18514 -0.00024 -0.11424 0.07034 -0.04392 0.14122 D26 -1.92996 0.00038 -0.10465 0.11075 0.00611 -1.92385 D27 -2.92256 -0.00022 -0.11482 0.07138 -0.04346 -2.96602 D28 1.24552 0.00040 -0.10523 0.11180 0.00657 1.25209 D29 2.70212 0.00028 -0.00608 0.02932 0.02268 2.72479 D30 -2.47118 -0.00019 -0.02320 -0.00193 -0.02532 -2.49650 D31 -0.59039 0.00074 0.05640 0.01297 0.06841 -0.52198 D32 1.93014 0.00038 -0.01668 0.01444 -0.00226 1.92788 D33 -1.77460 0.00062 0.07841 0.01755 0.09596 -1.67864 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.122843 0.001800 NO RMS Displacement 0.036480 0.001200 NO Predicted change in Energy=-7.459598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 23:09:46 2008, MaxMem= 62914560 cpu: 3.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331604 -0.331967 -0.791775 2 6 0 0.562744 -0.503039 0.578624 3 6 0 1.802483 -0.110578 1.119561 4 6 0 2.773694 0.443660 0.262834 5 6 0 2.479921 0.587292 -1.098318 6 7 0 1.274683 0.206477 -1.626090 7 1 0 2.004930 -0.230231 2.179413 8 1 0 -0.614887 -0.622527 -1.235450 9 1 0 -0.214068 -0.931640 1.202894 10 1 0 3.740147 0.762244 0.638930 11 1 0 3.207211 1.013967 -1.781107 12 47 0 0.832187 0.505942 -3.739589 13 47 0 -1.028936 0.489970 -5.842638 14 47 0 1.749608 -0.756844 -6.477571 15 47 0 1.192353 2.049033 -6.117832 16 47 0 2.605264 -0.610717 -9.151499 17 47 0 4.131766 -1.966922 -7.381061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400245 0.000000 3 C 2.421921 1.408400 0.000000 4 C 2.770849 2.425750 1.408691 0.000000 5 C 2.356751 2.770655 2.421762 1.399882 0.000000 6 N 1.369453 2.423022 2.813840 2.423082 1.369731 7 H 3.411500 2.171831 1.085629 2.172189 3.411376 8 H 1.084950 2.166092 3.413480 3.855397 3.325703 9 H 2.153153 1.084826 2.178891 3.420802 3.854908 10 H 3.855175 3.420594 2.178844 1.084885 2.153325 11 H 3.325572 3.855236 3.413463 2.165844 1.084989 12 Ag 3.105202 4.442703 4.993286 4.448901 3.114154 13 Ag 5.295079 6.689703 7.539881 7.192978 5.901705 14 Ag 5.875332 7.159815 7.624753 6.922646 5.592532 15 Ag 5.897197 7.193886 7.577336 6.766887 5.384239 16 Ag 8.667885 9.942776 10.314517 9.474690 8.142767 17 Ag 7.780296 8.845195 9.007338 8.129232 6.980362 6 7 8 9 10 6 N 0.000000 7 H 3.899466 0.000000 8 H 2.100076 4.321877 0.000000 9 H 3.393353 2.523790 2.490327 0.000000 10 H 3.393775 2.523702 4.939353 4.338561 0.000000 11 H 2.100175 4.321947 4.193362 4.939109 2.490776 12 Ag 2.179990 6.078805 3.104541 5.252564 5.262448 13 Ag 4.813138 8.606761 4.757654 7.233568 8.051646 14 Ag 4.968944 8.676744 5.752278 7.929446 7.544167 15 Ag 4.855670 8.642893 5.851581 8.028415 7.334910 16 Ag 7.685703 11.353182 8.545955 10.736158 9.951155 17 Ag 6.782793 9.946970 7.880777 9.676899 8.480683 11 12 13 14 15 11 H 0.000000 12 Ag 3.120013 0.000000 13 Ag 5.891990 2.808353 0.000000 14 Ag 5.226581 3.151640 3.110947 0.000000 15 Ag 4.892668 2.857777 2.727734 2.883208 0.000000 16 Ag 7.571303 5.803405 5.036615 2.811298 4.274778 17 Ag 6.410928 5.501145 5.919114 2.820507 5.134568 16 17 16 Ag 0.000000 17 Ag 2.702582 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2275506 0.0929705 0.0747508 Leave Link 202 at Fri May 23 23:09:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.9155835755 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 23:09:49 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= 3916 NPrTT= 24150 LenC2= 3695 LenP2D= 15640. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 23:10:07 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 23:10:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8818.76681739887 Leave Link 401 at Fri May 23 23:10:43 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52803786045 DIIS: error= 9.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52803786045 IErMin= 1 ErrMin= 9.93D-04 ErrMax= 9.93D-04 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=8.27D-03 OVMax= 7.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-04 CP: 1.00D+00 E= -1122.52867946529 Delta-E= -0.000641604838 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52867946529 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.391D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.391D-03 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=1.14D-03 DE=-6.42D-04 OVMax= 1.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.76D-05 CP: 1.00D+00 1.04D+00 E= -1122.52867960471 Delta-E= -0.000000139416 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52867960471 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 9.20D-06 IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01 Coeff-Com: -0.308D-01 0.580D+00 0.451D+00 Coeff-En: 0.000D+00 0.497D+00 0.503D+00 Coeff: -0.112D-01 0.528D+00 0.484D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=7.76D-04 DE=-1.39D-07 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 1.00D+00 1.06D+00 6.17D-01 E= -1122.52869415795 Delta-E= -0.000014553247 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52869415795 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 9.20D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.166D-01 0.249D+00 0.298D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.455D-01 0.955D+00 Coeff: -0.166D-01 0.249D+00 0.297D+00 0.471D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=3.47D-04 DE=-1.46D-05 OVMax= 5.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 1.06D+00 6.70D-01 7.16D-01 E= -1122.52869574834 Delta-E= -0.000001590389 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52869574834 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-02 0.549D-01 0.106D+00 0.285D+00 0.559D+00 Coeff: -0.519D-02 0.549D-01 0.106D+00 0.285D+00 0.559D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.13D-04 DE=-1.59D-06 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.06D+00 6.67D-01 7.38D-01 8.29D-01 E= -1122.52869586571 Delta-E= -0.000000117363 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52869586571 IErMin= 6 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03-0.598D-02 0.188D-01 0.103D+00 0.343D+00 0.542D+00 Coeff: -0.573D-03-0.598D-02 0.188D-01 0.103D+00 0.343D+00 0.542D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=3.76D-05 DE=-1.17D-07 OVMax= 6.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.06D+00 6.70D-01 7.52D-01 8.48D-01 CP: 7.84D-01 E= -1122.52869588561 Delta-E= -0.000000019906 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52869588561 IErMin= 7 ErrMin= 5.17D-06 ErrMax= 5.17D-06 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.925D-02-0.177D-02 0.235D-01 0.129D+00 0.318D+00 Coeff-Com: 0.540D+00 Coeff: 0.270D-03-0.925D-02-0.177D-02 0.235D-01 0.129D+00 0.318D+00 Coeff: 0.540D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=1.06D-05 DE=-1.99D-08 OVMax= 2.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.06D+00 6.73D-01 7.56D-01 8.47D-01 CP: 7.70D-01 7.13D-01 E= -1122.52869588829 Delta-E= -0.000000002681 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52869588829 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.431D-02-0.235D-02 0.411D-02 0.407D-01 0.125D+00 Coeff-Com: 0.288D+00 0.549D+00 Coeff: 0.177D-03-0.431D-02-0.235D-02 0.411D-02 0.407D-01 0.125D+00 Coeff: 0.288D+00 0.549D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.88D-06 DE=-2.68D-09 OVMax= 5.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.23D-08 CP: 1.00D+00 1.06D+00 6.73D-01 7.57D-01 8.51D-01 CP: 7.70D-01 7.12D-01 7.34D-01 E= -1122.52869588743 Delta-E= 0.000000000863 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.52869588829 IErMin= 9 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.119D-02-0.107D-02-0.740D-03 0.542D-02 0.272D-01 Coeff-Com: 0.856D-01 0.278D+00 0.607D+00 Coeff: 0.637D-04-0.119D-02-0.107D-02-0.740D-03 0.542D-02 0.272D-01 Coeff: 0.856D-01 0.278D+00 0.607D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=8.11D-07 DE= 8.63D-10 OVMax= 1.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.06D+00 6.73D-01 7.57D-01 8.53D-01 CP: 7.73D-01 7.13D-01 7.50D-01 9.01D-01 E= -1122.52869588927 Delta-E= -0.000000001841 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.52869588927 IErMin=10 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 6.63D-13 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-05 0.102D-04-0.161D-03-0.701D-03-0.240D-02-0.234D-02 Coeff-Com: 0.162D-02 0.470D-01 0.223D+00 0.734D+00 Coeff: 0.550D-05 0.102D-04-0.161D-03-0.701D-03-0.240D-02-0.234D-02 Coeff: 0.162D-02 0.470D-01 0.223D+00 0.734D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.81D-07 DE=-1.84D-09 OVMax= 7.46D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 1.06D+00 6.73D-01 7.57D-01 8.53D-01 CP: 7.74D-01 7.17D-01 7.64D-01 9.17D-01 8.02D-01 E= -1122.52869588831 Delta-E= 0.000000000967 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.52869588927 IErMin=11 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 9.40D-14 BMatP= 6.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-06 0.725D-04-0.201D-04-0.311D-03-0.153D-02-0.288D-02 Coeff-Com: -0.396D-02 0.109D-01 0.834D-01 0.370D+00 0.545D+00 Coeff: -0.826D-06 0.725D-04-0.201D-04-0.311D-03-0.153D-02-0.288D-02 Coeff: -0.396D-02 0.109D-01 0.834D-01 0.370D+00 0.545D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=6.70D-08 DE= 9.67D-10 OVMax= 1.37D-07 SCF Done: E(RB+HF-LYP) = -1122.52869589 A.U. after 11 cycles Convg = 0.2520D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708195354929D+02 PE=-5.319801857170D+03 EE= 2.174538042214D+03 Leave Link 502 at Fri May 23 23:19:54 2008, MaxMem= 62914560 cpu: 548.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3695 LenP2D= 15640. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 23:20:22 2008, MaxMem= 62914560 cpu: 26.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 23:20:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 23:23:02 2008, MaxMem= 62914560 cpu: 158.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.96410104D+00 9.08645258D-02-1.96306805D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318638 0.000530592 -0.001903227 2 6 0.000148078 -0.000132656 0.000745270 3 6 -0.000172297 0.000163588 -0.000375924 4 6 0.000167665 -0.000134061 0.000810309 5 6 -0.001267704 -0.000040569 -0.001668621 6 7 0.001189113 -0.000837750 0.004365811 7 1 0.000028622 -0.000044848 0.000049471 8 1 0.000054746 -0.000058843 0.000155252 9 1 0.000073216 -0.000017284 0.000061064 10 1 -0.000034816 -0.000061970 0.000076497 11 1 -0.000004645 -0.000020598 0.000127497 12 47 0.000119888 0.000655208 -0.002563820 13 47 -0.000192301 -0.002034786 -0.000282588 14 47 -0.000992738 0.003166329 -0.000892736 15 47 0.000555293 0.000800991 0.001284630 16 47 -0.000140289 -0.000723477 -0.001104927 17 47 0.000149532 -0.001209866 0.001116040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365811 RMS 0.001096525 Leave Link 716 at Fri May 23 23:23:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002511312 RMS 0.000561753 Search for a local minimum. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Trust test= 1.34D+00 RLast= 3.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00341 0.01070 0.01544 0.01990 Eigenvalues --- 0.02000 0.02016 0.02023 0.02064 0.02073 Eigenvalues --- 0.02113 0.02130 0.02210 0.02377 0.03124 Eigenvalues --- 0.04444 0.06507 0.06947 0.07583 0.08793 Eigenvalues --- 0.09096 0.10000 0.13646 0.15993 0.16000 Eigenvalues --- 0.16001 0.16025 0.16359 0.16567 0.21995 Eigenvalues --- 0.22133 0.24858 0.24899 0.25658 0.35286 Eigenvalues --- 0.35398 0.35404 0.35408 0.35432 0.41186 Eigenvalues --- 0.42007 0.44544 0.45914 0.51560 0.53507 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.94253422D-04. Quartic linear search produced a step of 1.07180. Iteration 1 RMS(Cart)= 0.05506343 RMS(Int)= 0.01099832 Iteration 2 RMS(Cart)= 0.01325539 RMS(Int)= 0.00153586 Iteration 3 RMS(Cart)= 0.00026945 RMS(Int)= 0.00153113 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00153113 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64608 0.00070 -0.00207 0.00107 -0.00107 2.64501 R2 2.58789 -0.00106 0.00219 -0.00134 0.00084 2.58873 R3 2.05026 -0.00010 0.00050 -0.00023 0.00028 2.05054 R4 2.66149 -0.00023 0.00030 -0.00031 -0.00006 2.66143 R5 2.05002 -0.00002 0.00017 -0.00007 0.00011 2.05013 R6 2.66204 -0.00023 0.00055 -0.00022 0.00038 2.66242 R7 2.05154 0.00006 -0.00027 0.00013 -0.00014 2.05140 R8 2.64539 0.00071 -0.00175 0.00098 -0.00070 2.64469 R9 2.05013 -0.00002 0.00013 -0.00005 0.00008 2.05021 R10 2.58842 -0.00128 0.00306 -0.00179 0.00128 2.58970 R11 2.05033 -0.00009 0.00029 -0.00013 0.00016 2.05049 R12 4.11958 0.00251 -0.01051 0.00889 -0.00183 4.11775 R13 5.30702 0.00055 -0.09787 0.01693 -0.08338 5.22364 R14 5.95574 -0.00058 0.02926 0.03093 0.06172 6.01746 R15 5.87884 -0.00140 -0.11655 -0.03819 -0.15278 5.72605 R16 5.15467 0.00113 -0.01728 0.01441 -0.00244 5.15223 R17 5.44847 -0.00082 -0.03491 0.01229 -0.02315 5.42533 R18 5.31258 -0.00064 0.07066 -0.02936 0.04146 5.35404 R19 5.32999 -0.00011 -0.03096 -0.00453 -0.03493 5.29506 R20 8.07816 0.00155 0.16172 0.12539 0.28568 8.36384 R21 5.10714 0.00089 -0.02131 0.00355 -0.01738 5.08976 A1 2.13011 -0.00017 0.00219 -0.00080 0.00146 2.13158 A2 2.10773 -0.00006 0.00093 -0.00055 0.00035 2.10808 A3 2.04534 0.00024 -0.00312 0.00136 -0.00181 2.04353 A4 2.07962 -0.00016 0.00043 -0.00028 0.00012 2.07974 A5 2.08663 0.00019 -0.00134 0.00068 -0.00067 2.08596 A6 2.11694 -0.00003 0.00091 -0.00040 0.00055 2.11748 A7 2.07479 0.00002 -0.00109 0.00040 -0.00069 2.07411 A8 2.10411 0.00001 0.00054 -0.00011 0.00040 2.10452 A9 2.10427 -0.00003 0.00054 -0.00027 0.00029 2.10456 A10 2.07948 -0.00017 0.00074 -0.00034 0.00042 2.07991 A11 2.11634 0.00000 0.00041 -0.00010 0.00028 2.11661 A12 2.08736 0.00017 -0.00115 0.00044 -0.00070 2.08666 A13 2.13031 -0.00013 0.00148 -0.00061 0.00079 2.13110 A14 2.10781 -0.00002 0.00071 -0.00007 0.00067 2.10848 A15 2.04505 0.00015 -0.00219 0.00068 -0.00146 2.04359 A16 2.07205 0.00061 -0.00375 0.00163 -0.00212 2.06993 A17 2.10004 -0.00031 0.00091 -0.00151 -0.00101 2.09903 A18 2.11060 -0.00030 0.00283 0.00002 0.00324 2.11385 A19 2.60558 -0.00041 -0.02282 -0.01338 -0.03590 2.56968 A20 2.38638 0.00034 0.02012 0.01831 0.03721 2.42359 A21 1.08448 -0.00089 0.01804 -0.00670 0.01234 1.09683 A22 0.98293 -0.00050 0.00370 -0.00709 -0.00311 0.97982 A23 2.34066 -0.00004 -0.00582 -0.02424 -0.03208 2.30858 A24 2.03212 0.00009 0.06761 0.04415 0.10893 2.14105 A25 2.24047 0.00083 0.06632 0.05050 0.11980 2.36027 A26 1.55593 -0.00077 0.00805 -0.00934 -0.00770 1.54822 A27 1.60483 -0.00017 -0.00544 0.00398 -0.00579 1.59904 A28 3.18980 0.00120 0.07962 0.05420 0.13844 3.32825 A29 2.97126 0.00137 0.16216 0.11842 0.27575 3.24701 A30 3.12209 0.00026 0.00328 -0.00648 -0.00776 3.11433 A31 4.81391 -0.00030 -0.10531 -0.10003 -0.20814 4.60578 D1 -0.00017 0.00003 -0.00048 0.00349 0.00297 0.00279 D2 3.13888 0.00004 -0.00105 0.00330 0.00221 3.14109 D3 -3.13849 -0.00001 0.00006 0.00041 0.00048 -3.13802 D4 0.00056 -0.00001 -0.00051 0.00021 -0.00028 0.00028 D5 0.00045 -0.00002 0.00061 -0.00146 -0.00083 -0.00039 D6 -3.10755 0.00001 0.00097 -0.00607 -0.00508 -3.11263 D7 3.13888 0.00002 0.00009 0.00151 0.00157 3.14045 D8 0.03088 0.00005 0.00045 -0.00310 -0.00267 0.02821 D9 0.00032 -0.00003 0.00133 -0.00479 -0.00343 -0.00311 D10 3.13850 0.00001 -0.00297 0.00287 -0.00007 3.13843 D11 -3.13869 -0.00004 0.00191 -0.00459 -0.00265 -3.14134 D12 -0.00051 0.00001 -0.00239 0.00307 0.00071 0.00020 D13 -0.00074 0.00003 -0.00231 0.00418 0.00190 0.00115 D14 3.13780 0.00003 -0.00280 0.00446 0.00168 3.13948 D15 -3.13892 -0.00002 0.00199 -0.00348 -0.00146 -3.14038 D16 -0.00038 -0.00002 0.00150 -0.00320 -0.00168 -0.00205 D17 0.00105 -0.00001 0.00252 -0.00224 0.00024 0.00129 D18 3.13795 -0.00001 0.00131 -0.00077 0.00054 3.13850 D19 -3.13754 -0.00001 0.00300 -0.00251 0.00045 -3.13710 D20 -0.00064 -0.00002 0.00179 -0.00104 0.00075 0.00011 D21 -0.00089 0.00001 -0.00165 0.00082 -0.00080 -0.00169 D22 3.10689 -0.00002 -0.00205 0.00543 0.00340 3.11029 D23 -3.13795 0.00001 -0.00048 -0.00059 -0.00109 -3.13905 D24 -0.03017 -0.00002 -0.00088 0.00402 0.00310 -0.02707 D25 0.14122 -0.00027 -0.04708 -0.01536 -0.06284 0.07838 D26 -1.92385 0.00053 0.00655 0.00609 0.01264 -1.91121 D27 -2.96602 -0.00026 -0.04658 -0.02010 -0.06709 -3.03311 D28 1.25209 0.00055 0.00704 0.00135 0.00839 1.26048 D29 2.72479 0.00003 0.02430 -0.00650 0.01506 2.73986 D30 -2.49650 -0.00002 -0.02714 -0.01413 -0.04341 -2.53991 D31 -0.52198 0.00079 0.07332 0.06000 0.12988 -0.39210 D32 1.92788 0.00039 -0.00242 -0.01466 -0.01577 1.91211 D33 -1.67864 0.00010 0.10285 0.04966 0.15338 -1.52526 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.217075 0.001800 NO RMS Displacement 0.061294 0.001200 NO Predicted change in Energy=-7.959928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 23:23:07 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345212 -0.327857 -0.800000 2 6 0 0.563200 -0.511722 0.570318 3 6 0 1.793871 -0.115263 1.128683 4 6 0 2.770760 0.452053 0.286772 5 6 0 2.490736 0.606241 -1.075743 6 7 0 1.292982 0.223898 -1.620922 7 1 0 1.986348 -0.244492 2.189193 8 1 0 -0.594335 -0.620705 -1.257090 9 1 0 -0.217377 -0.952633 1.181275 10 1 0 3.731519 0.773012 0.675348 11 1 0 3.222606 1.042555 -1.747589 12 47 0 0.869104 0.531797 -3.736024 13 47 0 -0.988660 0.394564 -5.778291 14 47 0 1.742525 -0.662757 -6.555592 15 47 0 1.109063 2.102882 -6.116981 16 47 0 2.696253 -0.621368 -9.223159 17 47 0 4.016894 -2.076083 -7.380869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399678 0.000000 3 C 2.421493 1.408369 0.000000 4 C 2.769949 2.425404 1.408891 0.000000 5 C 2.356236 2.770334 2.421916 1.399511 0.000000 6 N 1.369896 2.423892 2.815359 2.423877 1.370409 7 H 3.411093 2.171985 1.085555 2.172484 3.411445 8 H 1.085099 2.165914 3.413343 3.854632 3.325048 9 H 2.152278 1.084883 2.179237 3.420854 3.854619 10 H 3.854302 3.420500 2.179226 1.084926 2.152597 11 H 3.324959 3.854985 3.413907 2.165982 1.085072 12 Ag 3.103821 4.441519 4.993922 4.450342 3.116461 13 Ag 5.204275 6.598065 7.463825 7.135932 5.853628 14 Ag 5.932241 7.224418 7.703926 7.008424 5.674410 15 Ag 5.895951 7.200978 7.608467 6.818689 5.437190 16 Ag 8.750036 10.023678 10.403416 9.570609 8.241944 17 Ag 7.735980 8.808894 9.011056 8.169274 7.019875 6 7 8 9 10 6 N 0.000000 7 H 3.900913 0.000000 8 H 2.099451 4.321843 0.000000 9 H 3.393776 2.524632 2.489558 0.000000 10 H 3.394237 2.524414 4.938601 4.339078 0.000000 11 H 2.099926 4.322392 4.192381 4.938876 2.490435 12 Ag 2.179021 6.079396 3.100811 5.250124 5.264201 13 Ag 4.745390 8.528767 4.650540 7.130594 8.004547 14 Ag 5.033807 8.758177 5.791097 7.986511 7.635708 15 Ag 4.876366 8.675962 5.825635 8.022477 7.401456 16 Ag 7.776737 11.440619 8.618945 10.809774 10.049702 17 Ag 6.773965 9.953087 7.802707 9.617770 8.549937 11 12 13 14 15 11 H 0.000000 12 Ag 3.123095 0.000000 13 Ag 5.865254 2.764231 0.000000 14 Ag 5.311838 3.184303 3.030098 0.000000 15 Ag 4.968193 2.862663 2.726445 2.870959 0.000000 16 Ag 7.676577 5.897194 5.145659 2.833235 4.425951 17 Ag 6.487730 5.476725 5.807575 2.802023 5.245631 16 17 16 Ag 0.000000 17 Ag 2.693385 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2301654 0.0912838 0.0742035 Leave Link 202 at Fri May 23 23:23:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1450.7913245255 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 23:23:10 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= 3916 NPrTT= 24150 LenC2= 3693 LenP2D= 15618. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 23:23:28 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 23:23:29 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8819.89445785113 Leave Link 401 at Fri May 23 23:24:04 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52777809883 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52777809883 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 6.71D-04 BMatP= 6.71D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 GapD= 0.152 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.27D-04 MaxDP=1.63D-02 OVMax= 1.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.27D-04 CP: 1.00D+00 E= -1122.52969907250 Delta-E= -0.001920973673 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52969907250 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 6.71D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.205D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.102D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=1.80D-03 DE=-1.92D-03 OVMax= 2.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.48D-05 CP: 1.00D+00 1.06D+00 E= -1122.52969803353 Delta-E= 0.000001038972 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.52969907250 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.366D-01 0.615D+00 0.422D+00 Coeff-En: 0.000D+00 0.508D+00 0.492D+00 Coeff: -0.114D-01 0.541D+00 0.470D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=1.53D-03 DE= 1.04D-06 OVMax= 2.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 1.00D+00 1.07D+00 5.78D-01 E= -1122.52973372771 Delta-E= -0.000035694178 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52973372771 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.189D-01 0.260D+00 0.306D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.116D+00 0.884D+00 Coeff: -0.189D-01 0.260D+00 0.305D+00 0.454D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=7.14D-04 DE=-3.57D-05 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.05D-06 CP: 1.00D+00 1.07D+00 6.62D-01 7.29D-01 E= -1122.52973916531 Delta-E= -0.000005437596 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52973916531 IErMin= 5 ErrMin= 6.06D-05 ErrMax= 6.06D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 5.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.380D-01 0.104D+00 0.276D+00 0.586D+00 Coeff: -0.445D-02 0.380D-01 0.104D+00 0.276D+00 0.586D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=1.72D-04 DE=-5.44D-06 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 1.07D+00 6.63D-01 7.49D-01 8.21D-01 E= -1122.52973948696 Delta-E= -0.000000321655 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52973948696 IErMin= 6 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.104D-01 0.232D-01 0.106D+00 0.348D+00 0.533D+00 Coeff: -0.279D-03-0.104D-01 0.232D-01 0.106D+00 0.348D+00 0.533D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=5.12D-05 DE=-3.22D-07 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.07D+00 6.65D-01 7.64D-01 8.43D-01 CP: 7.80D-01 E= -1122.52973953643 Delta-E= -0.000000049473 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52973953643 IErMin= 7 ErrMin= 7.91D-06 ErrMax= 7.91D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.935D-02 0.656D-03 0.244D-01 0.121D+00 0.295D+00 Coeff-Com: 0.568D+00 Coeff: 0.333D-03-0.935D-02 0.656D-03 0.244D-01 0.121D+00 0.295D+00 Coeff: 0.568D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=1.59D-05 DE=-4.95D-08 OVMax= 3.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 8.42D-01 CP: 7.61D-01 7.21D-01 E= -1122.52973954155 Delta-E= -0.000000005120 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52973954155 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.411D-02-0.164D-02 0.413D-02 0.364D-01 0.114D+00 Coeff-Com: 0.303D+00 0.548D+00 Coeff: 0.193D-03-0.411D-02-0.164D-02 0.413D-02 0.364D-01 0.114D+00 Coeff: 0.303D+00 0.548D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.71D-06 DE=-5.12D-09 OVMax= 7.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 8.44D-01 CP: 7.63D-01 7.37D-01 7.84D-01 E= -1122.52973954191 Delta-E= -0.000000000356 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52973954191 IErMin= 9 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-04-0.840D-03-0.959D-03-0.120D-02 0.183D-02 0.177D-01 Coeff-Com: 0.762D-01 0.268D+00 0.639D+00 Coeff: 0.551D-04-0.840D-03-0.959D-03-0.120D-02 0.183D-02 0.177D-01 Coeff: 0.762D-01 0.268D+00 0.639D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.24D-06 DE=-3.56D-10 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 8.47D-01 CP: 7.67D-01 7.37D-01 8.11D-01 8.75D-01 E= -1122.52973954330 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 7.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.52973954330 IErMin=10 ErrMin= 7.75D-08 ErrMax= 7.75D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-05 0.731D-04-0.182D-03-0.766D-03-0.264D-02-0.347D-02 Coeff-Com: 0.150D-03 0.414D-01 0.228D+00 0.737D+00 Coeff: 0.221D-05 0.731D-04-0.182D-03-0.766D-03-0.264D-02-0.347D-02 Coeff: 0.150D-03 0.414D-01 0.228D+00 0.737D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.36D-07 DE=-1.39D-09 OVMax= 1.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 8.47D-01 CP: 7.68D-01 7.43D-01 8.23D-01 8.91D-01 8.25D-01 E= -1122.52973954136 Delta-E= 0.000000001940 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.52973954330 IErMin=11 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-05 0.691D-04-0.406D-04-0.296D-03-0.125D-02-0.232D-02 Coeff-Com: -0.304D-02 0.795D-02 0.763D-01 0.321D+00 0.602D+00 Coeff: -0.136D-05 0.691D-04-0.406D-04-0.296D-03-0.125D-02-0.232D-02 Coeff: -0.304D-02 0.795D-02 0.763D-01 0.321D+00 0.602D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.02D-09 MaxDP=9.48D-08 DE= 1.94D-09 OVMax= 1.47D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 2.47D-09 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 8.47D-01 CP: 7.68D-01 7.43D-01 8.24D-01 8.97D-01 8.42D-01 CP: 8.62D-01 E= -1122.52973954097 Delta-E= 0.000000000388 Rises=F Damp=F DIIS: error= 7.74D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.52973954330 IErMin=12 ErrMin= 7.74D-09 ErrMax= 7.74D-09 EMaxC= 1.00D-01 BMatC= 1.41D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-06 0.223D-04 0.350D-05-0.398D-04-0.222D-03-0.586D-03 Coeff-Com: -0.135D-02-0.196D-02 0.445D-02 0.579D-01 0.285D+00 0.657D+00 Coeff: -0.848D-06 0.223D-04 0.350D-05-0.398D-04-0.222D-03-0.586D-03 Coeff: -0.135D-02-0.196D-02 0.445D-02 0.579D-01 0.285D+00 0.657D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.13D-09 MaxDP=2.77D-08 DE= 3.88D-10 OVMax= 9.50D-08 SCF Done: E(RB+HF-LYP) = -1122.52973954 A.U. after 12 cycles Convg = 0.1131D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708147336671D+02 PE=-5.317528841966D+03 EE= 2.173393044232D+03 Leave Link 502 at Fri May 23 23:34:04 2008, MaxMem= 62914560 cpu: 596.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3693 LenP2D= 15618. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 23:34:31 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 23:34:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 23:37:10 2008, MaxMem= 62914560 cpu: 157.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.91847095D+00 7.84887966D-02-1.96336324D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186088 0.000440547 -0.002894975 2 6 0.000054939 -0.000010925 0.001115141 3 6 0.000079678 -0.000051660 -0.000644325 4 6 0.000130683 -0.000080000 0.001178510 5 6 -0.001566423 0.000045430 -0.002588964 6 7 0.001539990 -0.000839670 0.005377123 7 1 0.000012806 0.000020529 0.000102003 8 1 0.000053998 -0.000025985 0.000349700 9 1 0.000122999 0.000048590 0.000108883 10 1 -0.000071458 -0.000088709 0.000101578 11 1 0.000050090 -0.000013979 0.000256260 12 47 0.001880969 0.000606043 -0.000867872 13 47 -0.002764553 -0.001913788 -0.002485917 14 47 -0.000550851 0.002060071 -0.001191132 15 47 0.000647144 0.001711754 0.001339234 16 47 -0.000901550 -0.000125945 -0.000563597 17 47 0.001095452 -0.001782304 0.001308350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005377123 RMS 0.001354630 Leave Link 716 at Fri May 23 23:37:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003124788 RMS 0.000717286 Search for a local minimum. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.31D+00 RLast= 5.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00312 0.01230 0.01540 0.01990 Eigenvalues --- 0.02009 0.02016 0.02024 0.02064 0.02074 Eigenvalues --- 0.02109 0.02139 0.02203 0.02578 0.03123 Eigenvalues --- 0.04487 0.06404 0.06557 0.07616 0.08446 Eigenvalues --- 0.09093 0.10392 0.13274 0.15929 0.16000 Eigenvalues --- 0.16001 0.16016 0.16128 0.16437 0.21988 Eigenvalues --- 0.22121 0.24162 0.24746 0.25309 0.35286 Eigenvalues --- 0.35398 0.35404 0.35408 0.35432 0.41159 Eigenvalues --- 0.42004 0.44545 0.45890 0.51558 0.53146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.47675942D-04. Quartic linear search produced a step of 0.60046. Iteration 1 RMS(Cart)= 0.06129597 RMS(Int)= 0.01159318 Iteration 2 RMS(Cart)= 0.01083367 RMS(Int)= 0.00192599 Iteration 3 RMS(Cart)= 0.00028834 RMS(Int)= 0.00192551 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00192550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64501 0.00106 -0.00064 0.00132 0.00054 2.64555 R2 2.58873 -0.00126 0.00050 -0.00167 -0.00120 2.58753 R3 2.05054 -0.00019 0.00017 -0.00027 -0.00010 2.05044 R4 2.66143 -0.00019 -0.00004 -0.00012 -0.00023 2.66120 R5 2.05013 -0.00005 0.00006 -0.00006 0.00001 2.05015 R6 2.66242 -0.00040 0.00023 -0.00044 -0.00014 2.66228 R7 2.05140 0.00010 -0.00008 0.00015 0.00006 2.05147 R8 2.64469 0.00094 -0.00042 0.00121 0.00092 2.64561 R9 2.05021 -0.00005 0.00005 -0.00007 -0.00003 2.05018 R10 2.58970 -0.00166 0.00077 -0.00213 -0.00132 2.58837 R11 2.05049 -0.00013 0.00009 -0.00020 -0.00011 2.05038 R12 4.11775 0.00253 -0.00110 0.01373 0.01274 4.13049 R13 5.22364 0.00312 -0.05007 0.05105 -0.00147 5.22217 R14 6.01746 -0.00073 0.03706 0.03138 0.06944 6.08690 R15 5.72605 -0.00070 -0.09174 -0.00767 -0.09724 5.62882 R16 5.15223 0.00138 -0.00146 0.01528 0.01440 5.16663 R17 5.42533 0.00006 -0.01390 0.01793 0.00288 5.42821 R18 5.35404 -0.00152 0.02489 -0.02885 -0.00459 5.34945 R19 5.29506 0.00056 -0.02097 0.01184 -0.00805 5.28701 R20 8.36384 0.00124 0.17154 0.11418 0.28520 8.64903 R21 5.08976 0.00174 -0.01044 0.01520 0.00464 5.09440 A1 2.13158 -0.00047 0.00088 -0.00119 -0.00018 2.13140 A2 2.10808 -0.00008 0.00021 -0.00049 -0.00032 2.10776 A3 2.04353 0.00055 -0.00109 0.00168 0.00050 2.04403 A4 2.07974 -0.00019 0.00007 -0.00031 -0.00029 2.07946 A5 2.08596 0.00028 -0.00040 0.00083 0.00041 2.08637 A6 2.11748 -0.00008 0.00033 -0.00052 -0.00013 2.11736 A7 2.07411 0.00012 -0.00041 0.00059 0.00017 2.07428 A8 2.10452 -0.00003 0.00024 -0.00020 0.00000 2.10451 A9 2.10456 -0.00008 0.00017 -0.00039 -0.00017 2.10439 A10 2.07991 -0.00021 0.00025 -0.00050 -0.00019 2.07971 A11 2.11661 -0.00002 0.00017 -0.00016 -0.00006 2.11656 A12 2.08666 0.00023 -0.00042 0.00066 0.00025 2.08691 A13 2.13110 -0.00026 0.00047 -0.00078 -0.00044 2.13066 A14 2.10848 -0.00009 0.00040 -0.00038 0.00006 2.10854 A15 2.04359 0.00035 -0.00088 0.00115 0.00037 2.04396 A16 2.06993 0.00102 -0.00127 0.00220 0.00093 2.07086 A17 2.09903 -0.00028 -0.00061 -0.00102 -0.00237 2.09666 A18 2.11385 -0.00074 0.00195 -0.00118 0.00151 2.11535 A19 2.56968 -0.00011 -0.02155 -0.00953 -0.02966 2.54002 A20 2.42359 0.00012 0.02234 0.01474 0.03527 2.45886 A21 1.09683 -0.00151 0.00741 -0.01260 -0.00296 1.09387 A22 0.97982 -0.00079 -0.00187 -0.00900 -0.00919 0.97063 A23 2.30858 -0.00040 -0.01927 -0.02829 -0.05174 2.25684 A24 2.14105 -0.00026 0.06541 0.03770 0.10064 2.24169 A25 2.36027 0.00081 0.07194 0.04842 0.12280 2.48307 A26 1.54822 -0.00099 -0.00463 -0.00822 -0.01951 1.52871 A27 1.59904 0.00005 -0.00347 0.00470 -0.00492 1.59412 A28 3.32825 0.00110 0.08313 0.05000 0.13928 3.46753 A29 3.24701 0.00060 0.16558 0.09277 0.24951 3.49652 A30 3.11433 -0.00022 -0.00466 -0.01782 -0.02864 3.08569 A31 4.60578 -0.00049 -0.12498 -0.09735 -0.22280 4.38297 D1 0.00279 -0.00004 0.00178 -0.00184 -0.00016 0.00263 D2 3.14109 -0.00002 0.00132 -0.00105 0.00020 3.14128 D3 -3.13802 -0.00001 0.00029 -0.00030 -0.00002 -3.13804 D4 0.00028 0.00002 -0.00017 0.00049 0.00034 0.00062 D5 -0.00039 0.00000 -0.00050 -0.00023 -0.00069 -0.00107 D6 -3.11263 0.00007 -0.00305 -0.00033 -0.00339 -3.11602 D7 3.14045 -0.00003 0.00095 -0.00171 -0.00082 3.13963 D8 0.02821 0.00003 -0.00161 -0.00181 -0.00353 0.02469 D9 -0.00311 0.00006 -0.00206 0.00351 0.00151 -0.00160 D10 3.13843 0.00000 -0.00004 -0.00094 -0.00091 3.13751 D11 -3.14134 0.00004 -0.00159 0.00269 0.00114 -3.14020 D12 0.00020 -0.00002 0.00042 -0.00175 -0.00128 -0.00109 D13 0.00115 -0.00004 0.00114 -0.00317 -0.00199 -0.00084 D14 3.13948 -0.00003 0.00101 -0.00279 -0.00173 3.13775 D15 -3.14038 0.00002 -0.00088 0.00127 0.00043 -3.13995 D16 -0.00205 0.00003 -0.00101 0.00165 0.00069 -0.00136 D17 0.00129 0.00000 0.00014 0.00114 0.00118 0.00247 D18 3.13850 -0.00002 0.00033 -0.00010 0.00026 3.13875 D19 -3.13710 -0.00001 0.00027 0.00077 0.00092 -3.13618 D20 0.00011 -0.00002 0.00045 -0.00047 0.00000 0.00011 D21 -0.00169 0.00002 -0.00048 0.00058 0.00017 -0.00151 D22 3.11029 -0.00003 0.00204 0.00069 0.00284 3.11313 D23 -3.13905 0.00004 -0.00066 0.00179 0.00106 -3.13799 D24 -0.02707 -0.00002 0.00186 0.00189 0.00372 -0.02334 D25 0.07838 -0.00025 -0.03773 0.01459 -0.02347 0.05491 D26 -1.91121 0.00054 0.00759 0.02687 0.03389 -1.87733 D27 -3.03311 -0.00021 -0.04028 0.01443 -0.02623 -3.05934 D28 1.26048 0.00058 0.00504 0.02672 0.03113 1.29161 D29 2.73986 -0.00013 0.00905 -0.01182 -0.00417 2.73569 D30 -2.53991 0.00012 -0.02606 -0.01272 -0.04046 -2.58037 D31 -0.39210 0.00079 0.07799 0.05358 0.12798 -0.26413 D32 1.91211 0.00025 -0.00947 -0.01704 -0.02613 1.88599 D33 -1.52526 -0.00030 0.09210 0.04287 0.13581 -1.38945 Item Value Threshold Converged? Maximum Force 0.003125 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.269859 0.001800 NO RMS Displacement 0.065140 0.001200 NO Predicted change in Energy=-5.885122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 23:37:15 2008, MaxMem= 62914560 cpu: 3.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368133 -0.338427 -0.813605 2 6 0 0.573062 -0.536386 0.557059 3 6 0 1.789455 -0.124818 1.135123 4 6 0 2.764871 0.472937 0.312922 5 6 0 2.498188 0.639244 -1.051342 6 7 0 1.314991 0.241261 -1.615039 7 1 0 1.971494 -0.263598 2.196305 8 1 0 -0.560373 -0.642452 -1.285595 9 1 0 -0.206144 -0.999781 1.152954 10 1 0 3.714160 0.807759 0.717605 11 1 0 3.229150 1.098649 -1.708530 12 47 0 0.907715 0.562542 -3.738353 13 47 0 -0.966494 0.343749 -5.757297 14 47 0 1.727238 -0.571416 -6.639675 15 47 0 1.042502 2.165926 -6.101851 16 47 0 2.788662 -0.645916 -9.262899 17 47 0 3.874091 -2.215152 -7.358454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399966 0.000000 3 C 2.421431 1.408247 0.000000 4 C 2.769788 2.425359 1.408816 0.000000 5 C 2.355737 2.770410 2.422132 1.399997 0.000000 6 N 1.369260 2.423470 2.814698 2.423398 1.369708 7 H 3.411147 2.171900 1.085589 2.172340 3.411706 8 H 1.085048 2.165941 3.413138 3.854426 3.324518 9 H 2.152798 1.084890 2.179057 3.420743 3.854703 10 H 3.854121 3.420381 2.179109 1.084908 2.153174 11 H 3.324379 3.855002 3.414082 2.166411 1.085013 12 Ag 3.107578 4.446370 5.000070 4.457565 3.123382 13 Ag 5.165915 6.558655 7.437759 7.126523 5.851270 14 Ag 5.987031 7.288781 7.787863 7.106754 5.769708 15 Ag 5.890000 7.201663 7.627532 6.854347 5.473338 16 Ag 8.794548 10.067396 10.458911 9.640992 8.316591 17 Ag 7.658256 8.739016 8.992000 8.204035 7.058353 6 7 8 9 10 6 N 0.000000 7 H 3.900284 0.000000 8 H 2.099160 4.321748 0.000000 9 H 3.393497 2.524411 2.489917 0.000000 10 H 3.393842 2.524133 4.938376 4.338838 0.000000 11 H 2.099491 4.322632 4.191753 4.938901 2.491180 12 Ag 2.185762 6.085581 3.102147 5.254182 5.271796 13 Ag 4.730114 8.500613 4.597134 7.080592 8.003011 14 Ag 5.106599 8.844713 5.822747 8.040307 7.744647 15 Ag 4.889792 8.696264 5.801079 8.013303 7.448984 16 Ag 7.838912 11.494663 8.651787 10.843619 10.128187 17 Ag 6.750539 9.935887 7.682283 9.516802 8.624749 11 12 13 14 15 11 H 0.000000 12 Ag 3.129961 0.000000 13 Ag 5.879271 2.763452 0.000000 14 Ag 5.418584 3.221048 2.978642 0.000000 15 Ag 5.022130 2.859218 2.734065 2.872483 0.000000 16 Ag 7.765696 5.959777 5.231623 2.830808 4.576871 17 Ag 6.581707 5.442435 5.704642 2.797765 5.365704 16 17 16 Ag 0.000000 17 Ag 2.695842 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2288885 0.0901673 0.0737327 Leave Link 202 at Fri May 23 23:37:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1447.6141972365 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 23:37:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15587. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 23:37:35 2008, MaxMem= 62914560 cpu: 16.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 23:37:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8823.72862334889 Leave Link 401 at Fri May 23 23:38:12 2008, MaxMem= 62914560 cpu: 34.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52796557669 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52796557669 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 8.86D-04 BMatP= 8.86D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 GapD= 0.146 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.65D-04 MaxDP=1.28D-02 OVMax= 1.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.65D-04 CP: 1.00D+00 E= -1122.53058908034 Delta-E= -0.002623503651 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53058908034 IErMin= 2 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 8.86D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: -0.558D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D-01 0.106D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.77D-05 MaxDP=2.27D-03 DE=-2.62D-03 OVMax= 3.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.58D-05 CP: 1.00D+00 1.07D+00 E= -1122.53059378147 Delta-E= -0.000004701136 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53059378147 IErMin= 2 ErrMin= 3.71D-04 ErrMax= 4.85D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.479D-01 0.663D+00 0.385D+00 Coeff-En: 0.000D+00 0.459D+00 0.541D+00 Coeff: -0.150D-01 0.523D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=1.94D-03 DE=-4.70D-06 OVMax= 3.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 1.08D+00 4.96D-01 E= -1122.53062552738 Delta-E= -0.000031745907 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53062552738 IErMin= 4 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 9.87D-06 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: -0.172D-01 0.190D+00 0.344D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: -0.171D-01 0.190D+00 0.343D+00 0.484D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=9.72D-04 DE=-3.17D-05 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.08D+00 6.16D-01 7.16D-01 E= -1122.53063576756 Delta-E= -0.000010240176 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53063576756 IErMin= 5 ErrMin= 7.16D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 9.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.151D-01 0.165D+00 0.319D+00 0.504D+00 Coeff: -0.331D-02 0.151D-01 0.165D+00 0.319D+00 0.504D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=1.75D-04 DE=-1.02D-05 OVMax= 2.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.08D+00 6.32D-01 7.22D-01 7.01D-01 E= -1122.53063634231 Delta-E= -0.000000574750 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53063634231 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.138D-01 0.475D-01 0.109D+00 0.257D+00 0.601D+00 Coeff: 0.180D-03-0.138D-01 0.475D-01 0.109D+00 0.257D+00 0.601D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.83D-05 DE=-5.75D-07 OVMax= 7.77D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.08D+00 6.40D-01 7.27D-01 6.91D-01 CP: 7.63D-01 E= -1122.53063637731 Delta-E= -0.000000035001 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53063637731 IErMin= 7 ErrMin= 7.00D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.877D-02 0.120D-01 0.327D-01 0.100D+00 0.327D+00 Coeff-Com: 0.537D+00 Coeff: 0.364D-03-0.877D-02 0.120D-01 0.327D-01 0.100D+00 0.327D+00 Coeff: 0.537D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.70D-05 DE=-3.50D-08 OVMax= 3.72D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 1.00D+00 1.08D+00 6.40D-01 7.30D-01 7.03D-01 CP: 7.66D-01 7.21D-01 E= -1122.53063638056 Delta-E= -0.000000003253 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53063638056 IErMin= 8 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.309D-02-0.809D-03 0.191D-02 0.198D-01 0.102D+00 Coeff-Com: 0.306D+00 0.574D+00 Coeff: 0.187D-03-0.309D-02-0.809D-03 0.191D-02 0.198D-01 0.102D+00 Coeff: 0.306D+00 0.574D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.88D-06 DE=-3.25D-09 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.08D+00 6.40D-01 7.31D-01 7.05D-01 CP: 7.70D-01 7.53D-01 7.66D-01 E= -1122.53063638133 Delta-E= -0.000000000767 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53063638133 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.698D-03-0.102D-02-0.113D-02 0.141D-02 0.188D-01 Coeff-Com: 0.897D-01 0.232D+00 0.661D+00 Coeff: 0.535D-04-0.698D-03-0.102D-02-0.113D-02 0.141D-02 0.188D-01 Coeff: 0.897D-01 0.232D+00 0.661D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=7.98D-07 DE=-7.67D-10 OVMax= 3.40D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.08D+00 6.40D-01 7.31D-01 7.07D-01 CP: 7.75D-01 7.50D-01 7.76D-01 9.26D-01 E= -1122.53063638196 Delta-E= -0.000000000630 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53063638196 IErMin=10 ErrMin= 7.81D-08 ErrMax= 7.81D-08 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-06 0.691D-04-0.338D-03-0.754D-03-0.171D-02-0.305D-02 Coeff-Com: 0.386D-02 0.264D-01 0.296D+00 0.679D+00 Coeff: 0.992D-06 0.691D-04-0.338D-03-0.754D-03-0.171D-02-0.305D-02 Coeff: 0.386D-02 0.264D-01 0.296D+00 0.679D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=4.78D-07 DE=-6.30D-10 OVMax= 1.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.55D-09 CP: 1.00D+00 1.08D+00 6.40D-01 7.31D-01 7.07D-01 CP: 7.75D-01 7.57D-01 7.81D-01 9.52D-01 7.85D-01 E= -1122.53063638071 Delta-E= 0.000000001249 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.53063638196 IErMin=11 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-05 0.648D-04-0.978D-04-0.266D-03-0.790D-03-0.240D-02 Coeff-Com: -0.312D-02 0.491D-03 0.935D-01 0.293D+00 0.620D+00 Coeff: -0.212D-05 0.648D-04-0.978D-04-0.266D-03-0.790D-03-0.240D-02 Coeff: -0.312D-02 0.491D-03 0.935D-01 0.293D+00 0.620D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.03D-07 DE= 1.25D-09 OVMax= 2.77D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 2.75D-09 CP: 1.00D+00 1.08D+00 6.40D-01 7.31D-01 7.07D-01 CP: 7.75D-01 7.57D-01 7.84D-01 9.59D-01 8.08D-01 CP: 8.38D-01 E= -1122.53063638044 Delta-E= 0.000000000270 Rises=F Damp=F DIIS: error= 8.46D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1122.53063638196 IErMin=12 ErrMin= 8.46D-09 ErrMax= 8.46D-09 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05 0.242D-04-0.114D-04-0.476D-04-0.189D-03-0.838D-03 Coeff-Com: -0.204D-02-0.265D-02 0.131D-01 0.723D-01 0.304D+00 0.616D+00 Coeff: -0.112D-05 0.242D-04-0.114D-04-0.476D-04-0.189D-03-0.838D-03 Coeff: -0.204D-02-0.265D-02 0.131D-01 0.723D-01 0.304D+00 0.616D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=3.03D-08 DE= 2.70D-10 OVMax= 8.07D-08 SCF Done: E(RB+HF-LYP) = -1122.53063638 A.U. after 12 cycles Convg = 0.1219D-08 -V/T = 2.9665 S**2 = 0.0000 KE= 5.708123436034D+02 PE=-5.311217026973D+03 EE= 2.170259849753D+03 Leave Link 502 at Fri May 23 23:48:05 2008, MaxMem= 62914560 cpu: 590.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15587. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 23:48:32 2008, MaxMem= 62914560 cpu: 25.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 23:48:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 23:51:10 2008, MaxMem= 62914560 cpu: 156.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.86097909D+00 5.09219077D-02-1.96296363D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036732 0.000261589 -0.002296995 2 6 -0.000018748 -0.000095383 0.000845553 3 6 0.000110223 0.000203376 -0.000491677 4 6 0.000091016 -0.000141818 0.000868969 5 6 -0.001113507 0.000228329 -0.002127605 6 7 0.001195409 -0.000680106 0.003808440 7 1 0.000026801 -0.000035606 0.000070274 8 1 0.000034875 -0.000030284 0.000335841 9 1 0.000102835 0.000052734 0.000085245 10 1 -0.000042164 -0.000103209 0.000057921 11 1 0.000091791 -0.000032967 0.000244260 12 47 0.002149864 0.000440822 0.000145770 13 47 -0.003040773 -0.001323228 -0.002751144 14 47 0.000088576 0.001211139 -0.000704378 15 47 0.000188251 0.001675198 0.001279809 16 47 -0.000794961 0.000122109 -0.000453221 17 47 0.000967244 -0.001752695 0.001082938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808440 RMS 0.001133082 Leave Link 716 at Fri May 23 23:51:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003390145 RMS 0.000640069 Search for a local minimum. Step number 22 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.52D+00 RLast= 5.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00564 0.01343 0.01542 0.01990 Eigenvalues --- 0.02010 0.02017 0.02025 0.02062 0.02082 Eigenvalues --- 0.02109 0.02148 0.02210 0.02719 0.03095 Eigenvalues --- 0.04255 0.06034 0.06213 0.06989 0.07679 Eigenvalues --- 0.08525 0.10469 0.13379 0.15979 0.16000 Eigenvalues --- 0.16000 0.16025 0.16160 0.16440 0.21960 Eigenvalues --- 0.22093 0.22690 0.24527 0.25014 0.35286 Eigenvalues --- 0.35398 0.35404 0.35407 0.35425 0.41119 Eigenvalues --- 0.41991 0.44544 0.45809 0.51554 0.52659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.92619419D-04. Quartic linear search produced a step of 1.81313. Iteration 1 RMS(Cart)= 0.10045946 RMS(Int)= 0.06093425 Iteration 2 RMS(Cart)= 0.04507971 RMS(Int)= 0.02118132 Iteration 3 RMS(Cart)= 0.02098784 RMS(Int)= 0.00809764 Iteration 4 RMS(Cart)= 0.00129220 RMS(Int)= 0.00809462 Iteration 5 RMS(Cart)= 0.00001576 RMS(Int)= 0.00809405 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00809406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 0.00083 0.00099 0.00106 0.00157 2.64712 R2 2.58753 -0.00083 -0.00218 -0.00070 -0.00299 2.58453 R3 2.05044 -0.00017 -0.00017 -0.00032 -0.00047 2.04997 R4 2.66120 -0.00003 -0.00042 0.00036 -0.00034 2.66086 R5 2.05015 -0.00005 0.00003 -0.00009 -0.00004 2.05011 R6 2.66228 -0.00034 -0.00026 -0.00052 -0.00051 2.66177 R7 2.05147 0.00008 0.00012 0.00010 0.00022 2.05169 R8 2.64561 0.00063 0.00166 0.00046 0.00263 2.64825 R9 2.05018 -0.00004 -0.00006 -0.00006 -0.00015 2.05003 R10 2.58837 -0.00121 -0.00240 -0.00141 -0.00365 2.58473 R11 2.05038 -0.00010 -0.00020 -0.00016 -0.00039 2.04999 R12 4.13049 0.00147 0.02310 0.00230 0.02661 4.15710 R13 5.22217 0.00339 -0.00267 0.08139 0.07084 5.29301 R14 6.08690 -0.00093 0.12590 0.01309 0.14033 6.22723 R15 5.62882 -0.00016 -0.17630 0.05192 -0.11600 5.51281 R16 5.16663 0.00090 0.02611 0.00301 0.03012 5.19675 R17 5.42821 0.00042 0.00522 0.04294 0.04203 5.47024 R18 5.34945 -0.00149 -0.00832 -0.04317 -0.05598 5.29347 R19 5.28701 0.00068 -0.01459 0.01881 0.01113 5.29814 R20 8.64903 0.00109 0.51710 0.07470 0.59440 9.24343 R21 5.09440 0.00166 0.00842 0.02357 0.02681 5.12122 A1 2.13140 -0.00051 -0.00033 -0.00196 -0.00176 2.12963 A2 2.10776 -0.00005 -0.00058 -0.00054 -0.00127 2.10649 A3 2.04403 0.00056 0.00090 0.00250 0.00303 2.04706 A4 2.07946 -0.00015 -0.00052 -0.00013 -0.00083 2.07862 A5 2.08637 0.00022 0.00075 0.00072 0.00142 2.08779 A6 2.11736 -0.00007 -0.00023 -0.00059 -0.00059 2.11677 A7 2.07428 0.00016 0.00032 0.00090 0.00120 2.07548 A8 2.10451 -0.00006 -0.00001 -0.00043 -0.00060 2.10391 A9 2.10439 -0.00009 -0.00031 -0.00045 -0.00060 2.10379 A10 2.07971 -0.00016 -0.00035 -0.00054 -0.00071 2.07901 A11 2.11656 -0.00001 -0.00010 0.00010 -0.00025 2.11631 A12 2.08691 0.00017 0.00046 0.00044 0.00096 2.08787 A13 2.13066 -0.00026 -0.00080 -0.00089 -0.00218 2.12849 A14 2.10854 -0.00011 0.00012 -0.00087 -0.00063 2.10791 A15 2.04396 0.00037 0.00067 0.00178 0.00282 2.04678 A16 2.07086 0.00092 0.00169 0.00263 0.00427 2.07513 A17 2.09666 -0.00006 -0.00430 0.00125 -0.00579 2.09087 A18 2.11535 -0.00087 0.00273 -0.00390 0.00160 2.11695 A19 2.54002 0.00011 -0.05377 0.00263 -0.04305 2.49698 A20 2.45886 -0.00017 0.06394 0.00525 0.06172 2.52058 A21 1.09387 -0.00153 -0.00536 -0.02109 -0.01114 1.08273 A22 0.97063 -0.00082 -0.01667 -0.01431 -0.01787 0.95276 A23 2.25684 -0.00045 -0.09382 -0.02230 -0.13489 2.12194 A24 2.24169 -0.00024 0.18248 0.01641 0.17940 2.42109 A25 2.48307 0.00070 0.22265 0.03126 0.25109 2.73416 A26 1.52871 -0.00075 -0.03538 -0.00391 -0.06404 1.46467 A27 1.59412 0.00010 -0.00892 0.00822 -0.02813 1.56599 A28 3.46753 0.00090 0.25254 0.02382 0.30269 3.77022 A29 3.49652 -0.00005 0.45240 0.02712 0.44337 3.93989 A30 3.08569 -0.00049 -0.05193 -0.02691 -0.09728 2.98841 A31 4.38297 -0.00037 -0.40397 -0.04598 -0.43519 3.94778 D1 0.00263 -0.00004 -0.00030 0.00119 0.00051 0.00314 D2 3.14128 -0.00002 0.00036 0.00066 0.00076 -3.14114 D3 -3.13804 0.00001 -0.00004 0.00118 0.00104 -3.13700 D4 0.00062 0.00002 0.00061 0.00065 0.00129 0.00190 D5 -0.00107 0.00001 -0.00125 0.00046 -0.00066 -0.00173 D6 -3.11602 0.00008 -0.00615 0.00175 -0.00466 -3.12067 D7 3.13963 -0.00003 -0.00150 0.00047 -0.00118 3.13845 D8 0.02469 0.00004 -0.00639 0.00176 -0.00518 0.01951 D9 -0.00160 0.00002 0.00274 -0.00427 -0.00130 -0.00290 D10 3.13751 0.00004 -0.00166 0.00368 0.00230 3.13982 D11 -3.14020 0.00001 0.00206 -0.00373 -0.00155 3.14143 D12 -0.00109 0.00002 -0.00233 0.00422 0.00205 0.00096 D13 -0.00084 0.00002 -0.00361 0.00571 0.00224 0.00140 D14 3.13775 0.00002 -0.00314 0.00510 0.00217 3.13992 D15 -3.13995 0.00000 0.00078 -0.00224 -0.00137 -3.14132 D16 -0.00136 0.00001 0.00125 -0.00285 -0.00143 -0.00279 D17 0.00247 -0.00005 0.00213 -0.00420 -0.00246 0.00000 D18 3.13875 -0.00002 0.00047 -0.00134 -0.00067 3.13808 D19 -3.13618 -0.00005 0.00167 -0.00360 -0.00240 -3.13858 D20 0.00011 -0.00002 0.00000 -0.00074 -0.00061 -0.00050 D21 -0.00151 0.00003 0.00032 0.00107 0.00165 0.00014 D22 3.11313 -0.00003 0.00514 -0.00015 0.00560 3.11873 D23 -3.13799 0.00000 0.00192 -0.00169 -0.00007 -3.13806 D24 -0.02334 -0.00006 0.00675 -0.00291 0.00387 -0.01947 D25 0.05491 -0.00021 -0.04256 0.02403 -0.01837 0.03654 D26 -1.87733 0.00038 0.06144 0.00126 0.05936 -1.81797 D27 -3.05934 -0.00017 -0.04756 0.02525 -0.02251 -3.08185 D28 1.29161 0.00042 0.05644 0.00248 0.05522 1.34684 D29 2.73569 -0.00007 -0.00755 -0.02866 -0.03344 2.70225 D30 -2.58037 0.00020 -0.07336 0.00294 -0.07417 -2.65454 D31 -0.26413 0.00079 0.23204 0.04072 0.26757 0.00345 D32 1.88599 -0.00001 -0.04737 -0.02283 -0.07222 1.81377 D33 -1.38945 -0.00026 0.24623 0.01607 0.26002 -1.12943 Item Value Threshold Converged? Maximum Force 0.003390 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.673334 0.001800 NO RMS Displacement 0.141100 0.001200 NO Predicted change in Energy=-6.174925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 23:51:16 2008, MaxMem= 62914560 cpu: 4.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422307 -0.372882 -0.848638 2 6 0 0.605126 -0.598538 0.521723 3 6 0 1.786526 -0.144487 1.138803 4 6 0 2.751082 0.520566 0.356919 5 6 0 2.506927 0.712344 -1.009649 6 7 0 1.358504 0.272646 -1.608486 7 1 0 1.951810 -0.305284 2.199739 8 1 0 -0.479793 -0.707807 -1.349464 9 1 0 -0.163057 -1.115277 1.087245 10 1 0 3.673951 0.887443 0.793458 11 1 0 3.229822 1.223854 -1.636214 12 47 0 0.978549 0.622883 -3.746775 13 47 0 -0.927474 0.271811 -5.768922 14 47 0 1.725488 -0.369098 -6.799167 15 47 0 0.900998 2.305260 -6.059256 16 47 0 2.992157 -0.734347 -9.270761 17 47 0 3.517778 -2.474966 -7.261225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400797 0.000000 3 C 2.421400 1.408068 0.000000 4 C 2.770344 2.425836 1.408548 0.000000 5 C 2.355690 2.771346 2.422598 1.401391 0.000000 6 N 1.367676 2.421638 2.811547 2.421478 1.367778 7 H 3.411239 2.171473 1.085707 2.171831 3.412315 8 H 1.084798 2.165717 3.412478 3.854763 3.324575 9 H 2.154402 1.084869 2.178524 3.420755 3.855642 10 H 3.854618 3.420477 2.178650 1.084828 2.154948 11 H 3.324452 3.855753 3.414115 2.167114 1.084806 12 Ag 3.114507 4.455490 5.011043 4.471314 3.136208 13 Ag 5.142639 6.532885 7.433422 7.149796 5.885564 14 Ag 6.091559 7.409675 7.941382 7.283743 5.941270 15 Ag 5.878105 7.199226 7.654898 6.911963 5.533075 16 Ag 8.812885 10.080134 10.495737 9.712114 8.400854 17 Ag 7.424417 8.519319 8.887566 8.221749 7.089638 6 7 8 9 10 6 N 0.000000 7 H 3.897255 0.000000 8 H 2.099456 4.321060 0.000000 9 H 3.392410 2.523171 2.490764 0.000000 10 H 3.392434 2.523092 4.938676 4.338182 0.000000 11 H 2.099380 4.322744 4.192229 4.939675 2.492735 12 Ag 2.199844 6.096701 3.105575 5.262340 5.286672 13 Ag 4.747096 8.492519 4.548810 7.036716 8.038467 14 Ag 5.243061 9.001978 5.888739 8.143641 7.938726 15 Ag 4.914283 8.725259 5.759105 7.994045 7.527228 16 Ag 7.898944 11.525571 8.648820 10.834610 10.216827 17 Ag 6.645698 9.832071 7.352030 9.224655 8.729726 11 12 13 14 15 11 H 0.000000 12 Ag 3.143862 0.000000 13 Ag 5.938752 2.800938 0.000000 14 Ag 5.608619 3.295306 2.917256 0.000000 15 Ag 5.114309 2.860764 2.750003 2.894726 0.000000 16 Ag 7.885262 6.034162 5.351518 2.801184 4.891413 17 Ag 6.738319 5.328762 5.434338 2.803655 5.580576 16 17 16 Ag 0.000000 17 Ag 2.710031 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2224702 0.0892439 0.0733692 Leave Link 202 at Fri May 23 23:51:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1441.2771040825 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 23:51:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3684 LenP2D= 15549. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Fri May 23 23:51:36 2008, MaxMem= 62914560 cpu: 16.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 23:51:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8831.75496584452 Leave Link 401 at Fri May 23 23:52:12 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.51856283330 DIIS: error= 5.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.51856283330 IErMin= 1 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 4.22D-03 BMatP= 4.22D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 GapD= 0.205 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.29D-03 MaxDP=2.65D-02 OVMax= 2.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-03 CP: 9.99D-01 E= -1122.53134973718 Delta-E= -0.012786903882 Rises=F Damp=F DIIS: error= 8.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53134973718 IErMin= 2 ErrMin= 8.85D-04 ErrMax= 8.85D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 4.22D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: -0.477D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.56D-03 DE=-1.28D-02 OVMax= 9.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 9.99D-01 1.07D+00 E= -1122.53140414648 Delta-E= -0.000054409298 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53140414648 IErMin= 2 ErrMin= 8.85D-04 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.461D-01 0.618D+00 0.428D+00 Coeff-En: 0.000D+00 0.406D+00 0.594D+00 Coeff: -0.110D-01 0.457D+00 0.554D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=4.07D-03 DE=-5.44D-05 OVMax= 7.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.73D-05 CP: 9.99D-01 1.08D+00 4.75D-01 E= -1122.53153710972 Delta-E= -0.000132963240 Rises=F Damp=F DIIS: error= 8.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53153710972 IErMin= 4 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: -0.205D-01 0.221D+00 0.379D+00 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.288D+00 0.712D+00 Coeff: -0.204D-01 0.219D+00 0.378D+00 0.424D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=2.27D-03 DE=-1.33D-04 OVMax= 3.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.99D-01 1.08D+00 6.24D-01 6.48D-01 E= -1122.53160546979 Delta-E= -0.000068360069 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53160546979 IErMin= 5 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 6.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.496D-02 0.330D-01 0.171D+00 0.274D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.495D-02 0.330D-01 0.171D+00 0.273D+00 0.528D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=4.48D-04 DE=-6.84D-05 OVMax= 7.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.20D-06 CP: 9.99D-01 1.08D+00 6.35D-01 6.51D-01 7.07D-01 E= -1122.53160816997 Delta-E= -0.000002700178 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53160816997 IErMin= 6 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04-0.113D-01 0.444D-01 0.931D-01 0.292D+00 0.582D+00 Coeff: -0.328D-04-0.113D-01 0.444D-01 0.931D-01 0.292D+00 0.582D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.01D-04 DE=-2.70D-06 OVMax= 1.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 9.99D-01 1.08D+00 6.39D-01 6.62D-01 7.38D-01 CP: 7.61D-01 E= -1122.53160841660 Delta-E= -0.000000246637 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53160841660 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.820D-02 0.721D-02 0.228D-01 0.103D+00 0.299D+00 Coeff-Com: 0.575D+00 Coeff: 0.367D-03-0.820D-02 0.721D-02 0.228D-01 0.103D+00 0.299D+00 Coeff: 0.575D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=3.51D-05 DE=-2.47D-07 OVMax= 8.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.61D-07 CP: 9.99D-01 1.08D+00 6.41D-01 6.65D-01 7.42D-01 CP: 7.48D-01 7.52D-01 E= -1122.53160843493 Delta-E= -0.000000018322 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53160843493 IErMin= 8 ErrMin= 6.40D-06 ErrMax= 6.40D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.347D-02-0.993D-03 0.266D-02 0.262D-01 0.104D+00 Coeff-Com: 0.326D+00 0.546D+00 Coeff: 0.211D-03-0.347D-02-0.993D-03 0.266D-02 0.262D-01 0.104D+00 Coeff: 0.326D+00 0.546D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.38D-05 DE=-1.83D-08 OVMax= 2.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 9.99D-01 1.08D+00 6.40D-01 6.66D-01 7.43D-01 CP: 7.54D-01 7.77D-01 7.53D-01 E= -1122.53160843834 Delta-E= -0.000000003414 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53160843834 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-04-0.941D-03-0.108D-02-0.698D-03 0.275D-02 0.205D-01 Coeff-Com: 0.104D+00 0.274D+00 0.601D+00 Coeff: 0.704D-04-0.941D-03-0.108D-02-0.698D-03 0.275D-02 0.205D-01 Coeff: 0.104D+00 0.274D+00 0.601D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.10D-06 DE=-3.41D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 1.08D+00 6.40D-01 6.67D-01 7.46D-01 CP: 7.60D-01 7.74D-01 7.58D-01 8.25D-01 E= -1122.53160843918 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53160843918 IErMin=10 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-05-0.292D-04-0.375D-03-0.644D-03-0.143D-02-0.139D-02 Coeff-Com: 0.103D-01 0.542D-01 0.266D+00 0.674D+00 Coeff: 0.771D-05-0.292D-04-0.375D-03-0.644D-03-0.143D-02-0.139D-02 Coeff: 0.103D-01 0.542D-01 0.266D+00 0.674D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.20D-06 DE=-8.39D-10 OVMax= 3.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 9.99D-01 1.08D+00 6.40D-01 6.66D-01 7.45D-01 CP: 7.59D-01 7.81D-01 7.69D-01 8.53D-01 7.64D-01 E= -1122.53160844000 Delta-E= -0.000000000821 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.53160844000 IErMin=11 ErrMin= 5.03D-08 ErrMax= 5.03D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.563D-04-0.930D-04-0.232D-03-0.867D-03-0.244D-02 Coeff-Com: -0.313D-02 0.642D-02 0.805D-01 0.304D+00 0.616D+00 Coeff: -0.150D-05 0.563D-04-0.930D-04-0.232D-03-0.867D-03-0.244D-02 Coeff: -0.313D-02 0.642D-02 0.805D-01 0.304D+00 0.616D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.24D-07 DE=-8.21D-10 OVMax= 7.45D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 9.99D-01 1.08D+00 6.40D-01 6.66D-01 7.45D-01 CP: 7.60D-01 7.81D-01 7.71D-01 8.59D-01 7.98D-01 CP: 8.62D-01 E= -1122.53160843869 Delta-E= 0.000000001308 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1122.53160844000 IErMin=12 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.282D-04-0.689D-05-0.422D-04-0.244D-03-0.958D-03 Coeff-Com: -0.248D-02-0.265D-02 0.970D-02 0.772D-01 0.282D+00 0.637D+00 Coeff: -0.133D-05 0.282D-04-0.689D-05-0.422D-04-0.244D-03-0.958D-03 Coeff: -0.248D-02-0.265D-02 0.970D-02 0.772D-01 0.282D+00 0.637D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=7.98D-08 DE= 1.31D-09 OVMax= 2.04D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.37D-09 CP: 9.99D-01 1.08D+00 6.40D-01 6.66D-01 7.45D-01 CP: 7.59D-01 7.81D-01 7.72D-01 8.62D-01 8.03D-01 CP: 8.61D-01 8.82D-01 E= -1122.53160843961 Delta-E= -0.000000000914 Rises=F Damp=F DIIS: error= 4.72D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1122.53160844000 IErMin=13 ErrMin= 4.72D-09 ErrMax= 4.72D-09 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06 0.667D-05 0.463D-05 0.661D-06-0.333D-04-0.192D-03 Coeff-Com: -0.715D-03-0.146D-02-0.205D-02 0.726D-02 0.608D-01 0.246D+00 Coeff-Com: 0.690D+00 Coeff: -0.414D-06 0.667D-05 0.463D-05 0.661D-06-0.333D-04-0.192D-03 Coeff: -0.715D-03-0.146D-02-0.205D-02 0.726D-02 0.608D-01 0.246D+00 Coeff: 0.690D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.15D-10 MaxDP=2.03D-08 DE=-9.14D-10 OVMax= 7.71D-08 SCF Done: E(RB+HF-LYP) = -1122.53160844 A.U. after 13 cycles Convg = 0.9150D-09 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708109905154D+02 PE=-5.298664840819D+03 EE= 2.164045137782D+03 Leave Link 502 at Sat May 24 00:02:59 2008, MaxMem= 62914560 cpu: 643.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3684 LenP2D= 15549. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 00:03:24 2008, MaxMem= 62914560 cpu: 25.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 00:03:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 00:06:02 2008, MaxMem= 62914560 cpu: 156.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.73194370D+00-3.37297727D-02-1.95762810D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253360 -0.000196834 -0.000326684 2 6 -0.000200427 0.000060556 0.000204306 3 6 0.000447932 -0.000097846 -0.000151378 4 6 -0.000172803 0.000101764 0.000026401 5 6 0.000017524 0.000112237 -0.000308824 6 7 0.000302170 -0.000149762 -0.000288847 7 1 -0.000028086 0.000072864 0.000029560 8 1 0.000007500 -0.000020514 0.000081629 9 1 0.000011128 0.000076034 0.000029033 10 1 0.000000905 -0.000007375 -0.000011751 11 1 0.000057676 -0.000023638 0.000055098 12 47 0.001029879 0.000389232 0.000171107 13 47 -0.001856348 0.000080151 -0.001487419 14 47 0.000698900 -0.000124151 0.001472462 15 47 -0.000499743 0.000484440 0.001340791 16 47 0.000166526 -0.000100578 -0.000944861 17 47 0.000270627 -0.000656579 0.000109375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856348 RMS 0.000527853 Leave Link 716 at Sat May 24 00:06:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001628217 RMS 0.000420319 Search for a local minimum. Step number 23 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.57D+00 RLast= 1.08D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00981 0.01319 0.01550 0.01990 Eigenvalues --- 0.01999 0.02021 0.02023 0.02060 0.02089 Eigenvalues --- 0.02130 0.02156 0.02218 0.02930 0.03204 Eigenvalues --- 0.04455 0.05922 0.06095 0.06786 0.07778 Eigenvalues --- 0.08212 0.10818 0.13317 0.15994 0.16000 Eigenvalues --- 0.16001 0.16032 0.16413 0.17655 0.19973 Eigenvalues --- 0.21953 0.22127 0.23832 0.25022 0.35286 Eigenvalues --- 0.35398 0.35404 0.35408 0.35424 0.41001 Eigenvalues --- 0.41987 0.44543 0.45822 0.51539 0.52794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78035249D-04. Quartic linear search produced a step of -0.01362. Iteration 1 RMS(Cart)= 0.02174287 RMS(Int)= 0.00035304 Iteration 2 RMS(Cart)= 0.00036282 RMS(Int)= 0.00017092 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64712 0.00020 -0.00002 0.00078 0.00078 2.64790 R2 2.58453 0.00013 0.00004 -0.00004 0.00000 2.58454 R3 2.04997 -0.00004 0.00001 -0.00012 -0.00012 2.04985 R4 2.66086 0.00022 0.00000 0.00033 0.00034 2.66121 R5 2.05011 -0.00003 0.00000 -0.00004 -0.00004 2.05006 R6 2.66177 -0.00015 0.00001 -0.00050 -0.00050 2.66127 R7 2.05169 0.00001 0.00000 0.00005 0.00005 2.05174 R8 2.64825 -0.00010 -0.00004 -0.00003 -0.00008 2.64817 R9 2.05003 -0.00001 0.00000 -0.00001 0.00000 2.05002 R10 2.58473 -0.00004 0.00005 -0.00058 -0.00054 2.58419 R11 2.04999 0.00000 0.00001 -0.00008 -0.00007 2.04991 R12 4.15710 -0.00055 -0.00036 -0.00318 -0.00356 4.15355 R13 5.29301 0.00163 -0.00096 0.04103 0.04019 5.33320 R14 6.22723 -0.00159 -0.00191 -0.00254 -0.00446 6.22277 R15 5.51281 0.00074 0.00158 0.02723 0.02870 5.54151 R16 5.19675 -0.00022 -0.00041 -0.00288 -0.00332 5.19343 R17 5.47024 0.00003 -0.00057 0.03186 0.03142 5.50166 R18 5.29347 -0.00037 0.00076 -0.00894 -0.00805 5.28542 R19 5.29814 0.00038 -0.00015 0.00232 0.00211 5.30025 R20 9.24343 0.00119 -0.00809 0.06738 0.05917 9.30260 R21 5.12122 0.00057 -0.00037 0.01141 0.01109 5.13230 A1 2.12963 -0.00025 0.00002 -0.00097 -0.00096 2.12868 A2 2.10649 0.00007 0.00002 0.00010 0.00012 2.10661 A3 2.04706 0.00018 -0.00004 0.00086 0.00083 2.04789 A4 2.07862 -0.00004 0.00001 0.00009 0.00011 2.07873 A5 2.08779 0.00004 -0.00002 0.00039 0.00037 2.08816 A6 2.11677 0.00000 0.00001 -0.00048 -0.00047 2.11629 A7 2.07548 0.00009 -0.00002 0.00024 0.00022 2.07570 A8 2.10391 -0.00006 0.00001 -0.00009 -0.00008 2.10384 A9 2.10379 -0.00003 0.00001 -0.00015 -0.00014 2.10364 A10 2.07901 0.00002 0.00001 -0.00017 -0.00016 2.07884 A11 2.11631 -0.00002 0.00000 -0.00001 0.00001 2.11631 A12 2.08787 0.00000 -0.00001 0.00017 0.00016 2.08803 A13 2.12849 -0.00005 0.00003 -0.00003 0.00002 2.12851 A14 2.10791 -0.00007 0.00001 -0.00033 -0.00033 2.10758 A15 2.04678 0.00013 -0.00004 0.00035 0.00030 2.04709 A16 2.07513 0.00023 -0.00006 0.00084 0.00078 2.07591 A17 2.09087 0.00025 0.00008 0.00214 0.00230 2.09318 A18 2.11695 -0.00048 -0.00002 -0.00306 -0.00317 2.11378 A19 2.49698 0.00007 0.00059 0.00582 0.00648 2.50346 A20 2.52058 -0.00048 -0.00084 -0.00045 -0.00139 2.51919 A21 1.08273 -0.00148 0.00015 -0.02149 -0.02155 1.06118 A22 0.95276 -0.00098 0.00024 -0.01672 -0.01669 0.93607 A23 2.12194 0.00018 0.00184 -0.00276 -0.00047 2.12148 A24 2.42109 -0.00026 -0.00244 0.00002 -0.00215 2.41893 A25 2.73416 0.00020 -0.00342 0.01232 0.00885 2.74301 A26 1.46467 -0.00023 0.00087 -0.00835 -0.00723 1.45745 A27 1.56599 -0.00016 0.00038 -0.00389 -0.00325 1.56274 A28 3.77022 0.00043 -0.00412 0.01519 0.01073 3.78096 A29 3.93989 -0.00103 -0.00604 0.00618 0.00141 3.94130 A30 2.98841 -0.00020 0.00132 -0.00883 -0.00725 2.98116 A31 3.94778 0.00056 0.00593 -0.00753 -0.00180 3.94598 D1 0.00314 -0.00012 -0.00001 -0.00227 -0.00226 0.00088 D2 -3.14114 -0.00012 -0.00001 -0.00213 -0.00213 3.13991 D3 -3.13700 0.00001 -0.00001 0.00005 0.00004 -3.13696 D4 0.00190 0.00001 -0.00002 0.00018 0.00016 0.00207 D5 -0.00173 0.00006 0.00001 0.00057 0.00057 -0.00116 D6 -3.12067 0.00016 0.00006 0.00455 0.00462 -3.11606 D7 3.13845 -0.00007 0.00002 -0.00167 -0.00165 3.13680 D8 0.01951 0.00003 0.00007 0.00231 0.00240 0.02191 D9 -0.00290 0.00010 0.00002 0.00295 0.00296 0.00006 D10 3.13982 0.00000 -0.00003 -0.00067 -0.00071 3.13910 D11 3.14143 0.00010 0.00002 0.00282 0.00283 -3.13892 D12 0.00096 0.00000 -0.00003 -0.00081 -0.00084 0.00012 D13 0.00140 -0.00003 -0.00003 -0.00204 -0.00208 -0.00068 D14 3.13992 -0.00002 -0.00003 -0.00180 -0.00184 3.13809 D15 -3.14132 0.00007 0.00002 0.00158 0.00160 -3.13972 D16 -0.00279 0.00007 0.00002 0.00182 0.00184 -0.00095 D17 0.00000 -0.00004 0.00003 0.00037 0.00041 0.00042 D18 3.13808 0.00001 0.00001 -0.00021 -0.00020 3.13788 D19 -3.13858 -0.00004 0.00003 0.00013 0.00017 -3.13840 D20 -0.00050 0.00000 0.00001 -0.00045 -0.00044 -0.00094 D21 0.00014 0.00002 -0.00002 0.00039 0.00036 0.00050 D22 3.11873 -0.00007 -0.00008 -0.00357 -0.00366 3.11507 D23 -3.13806 -0.00002 0.00000 0.00095 0.00096 -3.13710 D24 -0.01947 -0.00011 -0.00005 -0.00301 -0.00306 -0.02253 D25 0.03654 -0.00037 0.00025 -0.01097 -0.01069 0.02584 D26 -1.81797 -0.00021 -0.00081 -0.02836 -0.02908 -1.84705 D27 -3.08185 -0.00028 0.00031 -0.00695 -0.00661 -3.08846 D28 1.34684 -0.00012 -0.00075 -0.02434 -0.02500 1.32183 D29 2.70225 0.00005 0.00046 -0.01787 -0.01755 2.68470 D30 -2.65454 0.00035 0.00101 0.01166 0.01264 -2.64190 D31 0.00345 0.00056 -0.00364 0.02830 0.02479 0.02824 D32 1.81377 -0.00007 0.00098 -0.00739 -0.00647 1.80729 D33 -1.12943 -0.00051 -0.00354 -0.00072 -0.00428 -1.13371 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.105694 0.001800 NO RMS Displacement 0.021998 0.001200 NO Predicted change in Energy=-1.375188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 00:06:07 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414775 -0.370206 -0.844688 2 6 0 0.602778 -0.586398 0.526917 3 6 0 1.791684 -0.138335 1.134296 4 6 0 2.756734 0.514423 0.343193 5 6 0 2.506945 0.698234 -1.023409 6 7 0 1.352536 0.262778 -1.613114 7 1 0 1.960606 -0.291484 2.195817 8 1 0 -0.492942 -0.700702 -1.338121 9 1 0 -0.166879 -1.091371 1.100956 10 1 0 3.684360 0.877737 0.772566 11 1 0 3.230233 1.200508 -1.656886 12 47 0 0.967596 0.609507 -3.749148 13 47 0 -0.946624 0.260555 -5.793370 14 47 0 1.735761 -0.366162 -6.798984 15 47 0 0.882265 2.301128 -6.003325 16 47 0 3.028518 -0.707015 -9.255688 17 47 0 3.522355 -2.479077 -7.257684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401208 0.000000 3 C 2.421987 1.408249 0.000000 4 C 2.770993 2.425920 1.408282 0.000000 5 C 2.355988 2.771216 2.422217 1.401350 0.000000 6 N 1.367678 2.421357 2.811050 2.421206 1.367492 7 H 3.411812 2.171612 1.085734 2.171526 3.411956 8 H 1.084736 2.166110 3.413007 3.855352 3.324964 9 H 2.154978 1.084845 2.178384 3.420569 3.855508 10 H 3.855264 3.420553 2.178411 1.084826 2.155006 11 H 3.324697 3.855587 3.413593 2.166848 1.084767 12 Ag 3.114697 4.455111 5.008633 4.467361 3.131632 13 Ag 5.171143 6.562317 7.459892 7.171940 5.905187 14 Ag 6.099070 7.416264 7.936747 7.268322 5.923253 15 Ag 5.828045 7.145626 7.597608 6.854505 5.477994 16 Ag 8.814194 10.079589 10.478784 9.680098 8.367627 17 Ag 7.431750 8.526792 8.882546 8.204911 7.070541 6 7 8 9 10 6 N 0.000000 7 H 3.896783 0.000000 8 H 2.099929 4.321582 0.000000 9 H 3.392420 2.522842 2.491593 0.000000 10 H 3.392204 2.522707 4.939263 4.337887 0.000000 11 H 2.099286 4.322189 4.192641 4.939511 2.492519 12 Ag 2.197963 6.094298 3.108515 5.263414 5.281917 13 Ag 4.770815 8.519615 4.580293 7.068764 8.058439 14 Ag 5.237907 8.997921 5.907627 8.158126 7.916608 15 Ag 4.863124 8.666625 5.715444 7.942327 7.469302 16 Ag 7.884057 11.508696 8.665367 10.845200 10.173861 17 Ag 6.639808 9.828190 7.370648 9.241376 8.705134 11 12 13 14 15 11 H 0.000000 12 Ag 3.137892 0.000000 13 Ag 5.953163 2.822207 0.000000 14 Ag 5.579343 3.292948 2.932443 0.000000 15 Ag 5.061210 2.819606 2.748246 2.911351 0.000000 16 Ag 7.837163 6.025165 5.359626 2.796926 4.922722 17 Ag 6.707729 5.326910 5.442571 2.804770 5.603022 16 17 16 Ag 0.000000 17 Ag 2.715898 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2215518 0.0892770 0.0734289 Leave Link 202 at Sat May 24 00:06:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1441.1598903789 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 00:06:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3686 LenP2D= 15555. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 00:06:29 2008, MaxMem= 62914560 cpu: 16.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 00:06:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8832.33993572961 Leave Link 401 at Sat May 24 00:07:06 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53140792849 DIIS: error= 9.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53140792849 IErMin= 1 ErrMin= 9.50D-04 ErrMax= 9.50D-04 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=4.95D-03 OVMax= 4.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -1122.53176894037 Delta-E= -0.000361011876 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53176894037 IErMin= 2 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.406D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.405D-01 0.104D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=8.12D-04 DE=-3.61D-04 OVMax= 2.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.28D-05 CP: 1.00D+00 1.04D+00 E= -1122.53176836077 Delta-E= 0.000000579596 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.53176894037 IErMin= 2 ErrMin= 1.52D-04 ErrMax= 3.29D-04 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 3.45D-06 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.428D-01 0.626D+00 0.417D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.152D-01 0.559D+00 0.456D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=6.43D-04 DE= 5.80D-07 OVMax= 1.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.06D+00 5.46D-01 E= -1122.53177626940 Delta-E= -0.000007908627 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53177626940 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 3.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.167D-01 0.186D+00 0.279D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.698D-01 0.930D+00 Coeff: -0.166D-01 0.186D+00 0.279D+00 0.552D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=2.09D-04 DE=-7.91D-06 OVMax= 4.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 1.06D+00 5.84D-01 7.14D-01 E= -1122.53177715954 Delta-E= -0.000000890137 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53177715954 IErMin= 5 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.295D-01 0.976D-01 0.263D+00 0.614D+00 Coeff: -0.397D-02 0.295D-01 0.976D-01 0.263D+00 0.614D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=5.61D-05 DE=-8.90D-07 OVMax= 9.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.06D+00 5.99D-01 7.31D-01 8.07D-01 E= -1122.53177718411 Delta-E= -0.000000024571 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53177718411 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04-0.107D-01 0.232D-01 0.932D-01 0.426D+00 0.468D+00 Coeff: -0.126D-04-0.107D-01 0.232D-01 0.932D-01 0.426D+00 0.468D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=3.40D-05 DE=-2.46D-08 OVMax= 4.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.06D+00 6.04D-01 7.42D-01 8.18D-01 CP: 5.91D-01 E= -1122.53177719668 Delta-E= -0.000000012571 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53177719668 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.891D-02 0.464D-02 0.303D-01 0.186D+00 0.266D+00 Coeff-Com: 0.522D+00 Coeff: 0.347D-03-0.891D-02 0.464D-02 0.303D-01 0.186D+00 0.266D+00 Coeff: 0.522D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=5.95D-06 DE=-1.26D-08 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.06D+00 6.04D-01 7.44D-01 8.32D-01 CP: 5.93D-01 7.60D-01 E= -1122.53177719838 Delta-E= -0.000000001703 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53177719838 IErMin= 8 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 6.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.327D-02-0.137D-02 0.150D-02 0.340D-01 0.747D-01 Coeff-Com: 0.293D+00 0.601D+00 Coeff: 0.192D-03-0.327D-02-0.137D-02 0.150D-02 0.340D-01 0.747D-01 Coeff: 0.293D+00 0.601D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.54D-06 DE=-1.70D-09 OVMax= 2.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.06D+00 6.04D-01 7.45D-01 8.35D-01 CP: 6.01D-01 7.39D-01 7.25D-01 E= -1122.53177719718 Delta-E= 0.000000001199 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53177719838 IErMin= 9 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 7.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-04-0.622D-03-0.581D-03-0.688D-03 0.170D-02 0.102D-01 Coeff-Com: 0.671D-01 0.199D+00 0.724D+00 Coeff: 0.441D-04-0.622D-03-0.581D-03-0.688D-03 0.170D-02 0.102D-01 Coeff: 0.671D-01 0.199D+00 0.724D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.72D-07 DE= 1.20D-09 OVMax= 1.50D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.06D+00 6.04D-01 7.45D-01 8.35D-01 CP: 6.02D-01 7.52D-01 7.36D-01 8.49D-01 E= -1122.53177719685 Delta-E= 0.000000000336 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1122.53177719838 IErMin=10 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-05-0.318D-04-0.182D-03-0.501D-03-0.209D-02-0.138D-02 Coeff-Com: 0.901D-02 0.513D-01 0.387D+00 0.557D+00 Coeff: 0.626D-05-0.318D-04-0.182D-03-0.501D-03-0.209D-02-0.138D-02 Coeff: 0.901D-02 0.513D-01 0.387D+00 0.557D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.64D-07 DE= 3.36D-10 OVMax= 3.97D-07 SCF Done: E(RB+HF-LYP) = -1122.53177720 A.U. after 10 cycles Convg = 0.5584D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708119114976D+02 PE=-5.298447697714D+03 EE= 2.163944118641D+03 Leave Link 502 at Sat May 24 00:15:22 2008, MaxMem= 62914560 cpu: 494.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3686 LenP2D= 15555. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 00:15:48 2008, MaxMem= 62914560 cpu: 25.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 00:15:49 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 Sat May 24 00:18:25 2008, MaxMem= 62914560 cpu: 155.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.72533100D+00-5.22866122D-02-1.95622130D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065313 0.000001602 0.000225703 2 6 -0.000080695 -0.000026379 -0.000033843 3 6 0.000051922 0.000071551 -0.000005388 4 6 0.000013428 0.000051547 -0.000086501 5 6 0.000140358 0.000136451 -0.000047891 6 7 0.000140553 -0.000247756 -0.000364379 7 1 -0.000013929 -0.000014217 -0.000002367 8 1 0.000026661 -0.000053334 -0.000000289 9 1 -0.000001020 0.000007706 -0.000015230 10 1 0.000009057 -0.000015408 -0.000015798 11 1 0.000071064 -0.000033969 0.000005560 12 47 0.000289105 -0.000698409 0.000522908 13 47 -0.000859043 0.000029031 -0.000860528 14 47 0.000191887 0.000355754 0.001889578 15 47 -0.000352012 0.001107527 -0.000244250 16 47 0.000335594 -0.000372808 -0.000778060 17 47 0.000102383 -0.000298889 -0.000189224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889578 RMS 0.000415581 Leave Link 716 at Sat May 24 00:18:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001040688 RMS 0.000310778 Search for a local minimum. Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Trust test= 1.23D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00173 0.00854 0.01208 0.01538 0.01990 Eigenvalues --- 0.02019 0.02021 0.02027 0.02073 0.02087 Eigenvalues --- 0.02111 0.02147 0.02179 0.02991 0.03294 Eigenvalues --- 0.04418 0.04626 0.06121 0.07003 0.07777 Eigenvalues --- 0.08163 0.10905 0.13017 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16419 0.19199 0.21846 Eigenvalues --- 0.22126 0.23414 0.24327 0.25108 0.35286 Eigenvalues --- 0.35398 0.35405 0.35407 0.35426 0.41030 Eigenvalues --- 0.41986 0.44542 0.45839 0.51543 0.52835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30799729D-04. Quartic linear search produced a step of 0.21130. Iteration 1 RMS(Cart)= 0.02240618 RMS(Int)= 0.00020572 Iteration 2 RMS(Cart)= 0.00020935 RMS(Int)= 0.00014335 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64790 -0.00010 0.00016 0.00029 0.00046 2.64836 R2 2.58454 0.00010 0.00000 -0.00011 -0.00010 2.58444 R3 2.04985 -0.00001 -0.00002 -0.00007 -0.00009 2.04976 R4 2.66121 0.00007 0.00007 0.00025 0.00033 2.66154 R5 2.05006 -0.00001 -0.00001 -0.00007 -0.00008 2.04999 R6 2.66127 0.00005 -0.00011 -0.00014 -0.00026 2.66101 R7 2.05174 0.00000 0.00001 0.00003 0.00004 2.05178 R8 2.64817 -0.00007 -0.00002 -0.00010 -0.00013 2.64803 R9 2.05002 0.00000 0.00000 -0.00001 -0.00001 2.05002 R10 2.58419 0.00017 -0.00011 -0.00023 -0.00035 2.58384 R11 2.04991 0.00003 -0.00002 0.00006 0.00004 2.04996 R12 4.15355 -0.00031 -0.00075 0.00305 0.00230 4.15585 R13 5.33320 0.00104 0.00849 0.02699 0.03556 5.36875 R14 6.22277 -0.00076 -0.00094 -0.02847 -0.02946 6.19331 R15 5.54151 0.00012 0.00606 0.01924 0.02531 5.56683 R16 5.19343 0.00030 -0.00070 0.00465 0.00389 5.19732 R17 5.50166 0.00081 0.00664 0.00964 0.01635 5.51800 R18 5.28542 0.00092 -0.00170 0.00589 0.00426 5.28968 R19 5.30025 0.00022 0.00045 0.00767 0.00814 5.30839 R20 9.30260 -0.00003 0.01250 0.00220 0.01465 9.31724 R21 5.13230 0.00013 0.00234 0.00672 0.00900 5.14131 A1 2.12868 -0.00002 -0.00020 -0.00050 -0.00072 2.12796 A2 2.10661 0.00001 0.00003 0.00012 0.00015 2.10677 A3 2.04789 0.00000 0.00018 0.00038 0.00057 2.04846 A4 2.07873 -0.00002 0.00002 -0.00009 -0.00007 2.07866 A5 2.08816 -0.00002 0.00008 0.00015 0.00023 2.08839 A6 2.11629 0.00004 -0.00010 -0.00006 -0.00016 2.11613 A7 2.07570 0.00006 0.00005 0.00035 0.00039 2.07609 A8 2.10384 -0.00006 -0.00002 -0.00027 -0.00028 2.10355 A9 2.10364 0.00000 -0.00003 -0.00008 -0.00011 2.10353 A10 2.07884 0.00000 -0.00003 -0.00030 -0.00034 2.07850 A11 2.11631 0.00000 0.00000 0.00016 0.00016 2.11648 A12 2.08803 0.00000 0.00003 0.00014 0.00018 2.08820 A13 2.12851 -0.00006 0.00000 0.00000 0.00002 2.12853 A14 2.10758 -0.00003 -0.00007 -0.00038 -0.00046 2.10713 A15 2.04709 0.00009 0.00006 0.00039 0.00044 2.04753 A16 2.07591 0.00004 0.00016 0.00055 0.00071 2.07662 A17 2.09318 0.00024 0.00049 0.00293 0.00349 2.09666 A18 2.11378 -0.00028 -0.00067 -0.00361 -0.00437 2.10941 A19 2.50346 0.00022 0.00137 0.00835 0.00987 2.51333 A20 2.51919 -0.00019 -0.00029 -0.00336 -0.00386 2.51534 A21 1.06118 0.00091 -0.00455 0.00218 -0.00235 1.05883 A22 0.93607 0.00096 -0.00353 0.00752 0.00398 0.94005 A23 2.12148 -0.00002 -0.00010 -0.00157 -0.00155 2.11993 A24 2.41893 -0.00048 -0.00046 -0.00676 -0.00724 2.41169 A25 2.74301 0.00042 0.00187 0.00505 0.00687 2.74988 A26 1.45745 -0.00001 -0.00153 0.00144 -0.00009 1.45736 A27 1.56274 0.00031 -0.00069 0.00382 0.00314 1.56588 A28 3.78096 -0.00013 0.00227 -0.00027 0.00192 3.78288 A29 3.94130 -0.00075 0.00030 -0.01061 -0.00905 3.93224 A30 2.98116 0.00023 -0.00153 -0.00272 -0.00419 2.97697 A31 3.94598 -0.00090 -0.00038 -0.01666 -0.01700 3.92898 D1 0.00088 -0.00004 -0.00048 -0.00037 -0.00083 0.00005 D2 3.13991 -0.00004 -0.00045 -0.00054 -0.00098 3.13892 D3 -3.13696 0.00000 0.00001 -0.00049 -0.00048 -3.13744 D4 0.00207 0.00000 0.00003 -0.00067 -0.00063 0.00143 D5 -0.00116 0.00004 0.00012 0.00053 0.00064 -0.00052 D6 -3.11606 0.00010 0.00098 0.00613 0.00712 -3.10893 D7 3.13680 0.00000 -0.00035 0.00065 0.00030 3.13711 D8 0.02191 0.00006 0.00051 0.00625 0.00678 0.02869 D9 0.00006 0.00000 0.00063 -0.00026 0.00036 0.00042 D10 3.13910 0.00002 -0.00015 0.00001 -0.00015 3.13895 D11 -3.13892 0.00000 0.00060 -0.00008 0.00051 -3.13841 D12 0.00012 0.00002 -0.00018 0.00019 0.00001 0.00012 D13 -0.00068 0.00003 -0.00044 0.00070 0.00026 -0.00043 D14 3.13809 0.00004 -0.00039 0.00096 0.00057 3.13865 D15 -3.13972 0.00002 0.00034 0.00043 0.00076 -3.13896 D16 -0.00095 0.00002 0.00039 0.00069 0.00107 0.00012 D17 0.00042 -0.00004 0.00009 -0.00056 -0.00045 -0.00004 D18 3.13788 0.00001 -0.00004 0.00015 0.00011 3.13799 D19 -3.13840 -0.00004 0.00004 -0.00081 -0.00076 -3.13916 D20 -0.00094 0.00001 -0.00009 -0.00010 -0.00019 -0.00113 D21 0.00050 0.00000 0.00008 -0.00006 0.00001 0.00051 D22 3.11507 -0.00005 -0.00077 -0.00562 -0.00639 3.10868 D23 -3.13710 -0.00004 0.00020 -0.00074 -0.00054 -3.13763 D24 -0.02253 -0.00010 -0.00065 -0.00631 -0.00694 -0.02946 D25 0.02584 -0.00013 -0.00226 -0.00730 -0.00951 0.01634 D26 -1.84705 -0.00031 -0.00615 -0.03031 -0.03638 -1.88343 D27 -3.08846 -0.00007 -0.00140 -0.00164 -0.00299 -3.09145 D28 1.32183 -0.00025 -0.00528 -0.02465 -0.02986 1.29197 D29 2.68470 0.00002 -0.00371 -0.00975 -0.01351 2.67120 D30 -2.64190 -0.00034 0.00267 0.01024 0.01298 -2.62892 D31 0.02824 0.00009 0.00524 0.01648 0.02179 0.05003 D32 1.80729 -0.00055 -0.00137 -0.01220 -0.01349 1.79381 D33 -1.13371 0.00033 -0.00090 -0.00047 -0.00137 -1.13508 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.063445 0.001800 NO RMS Displacement 0.022539 0.001200 NO Predicted change in Energy=-7.364287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 00:18:30 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405761 -0.369716 -0.836531 2 6 0 0.600831 -0.574508 0.536087 3 6 0 1.798167 -0.132012 1.131274 4 6 0 2.764140 0.504124 0.328091 5 6 0 2.506728 0.677784 -1.038351 6 7 0 1.344556 0.247685 -1.616196 7 1 0 1.972404 -0.276522 2.193172 8 1 0 -0.508057 -0.696508 -1.320978 9 1 0 -0.169690 -1.066301 1.120244 10 1 0 3.698202 0.862085 0.747887 11 1 0 3.230774 1.167215 -1.680989 12 47 0 0.951324 0.593669 -3.752092 13 47 0 -0.969025 0.260516 -5.819137 14 47 0 1.743790 -0.358498 -6.786308 15 47 0 0.857881 2.308874 -5.994665 16 47 0 3.062091 -0.683998 -9.234069 17 47 0 3.540824 -2.469767 -7.238111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401454 0.000000 3 C 2.422304 1.408426 0.000000 4 C 2.771623 2.426234 1.408146 0.000000 5 C 2.356279 2.771196 2.421796 1.401279 0.000000 6 N 1.367625 2.421043 2.810431 2.420998 1.367309 7 H 3.412060 2.171620 1.085757 2.171354 3.411589 8 H 1.084686 2.166381 3.413336 3.855933 3.325279 9 H 2.155306 1.084805 2.178413 3.420687 3.855460 10 H 3.855890 3.420872 2.178382 1.084821 2.155046 11 H 3.325051 3.855596 3.413089 2.166527 1.084790 12 Ag 3.118693 4.458247 5.009094 4.465671 3.129018 13 Ag 5.207071 6.599287 7.491305 7.196130 5.925444 14 Ag 6.098384 7.414208 7.921007 7.238778 5.890243 15 Ag 5.829717 7.143577 7.590854 6.846035 5.472129 16 Ag 8.813257 10.075999 10.456698 9.640297 8.326625 17 Ag 7.430953 8.524889 8.862763 8.166681 7.029471 6 7 8 9 10 6 N 0.000000 7 H 3.896186 0.000000 8 H 2.100197 4.321842 0.000000 9 H 3.392286 2.522596 2.492148 0.000000 10 H 3.392054 2.522629 4.939841 4.337962 0.000000 11 H 2.099417 4.321688 4.193081 4.939499 2.492194 12 Ag 2.199179 6.094752 3.115231 5.268001 5.278940 13 Ag 4.797659 8.552047 4.621885 7.110161 8.079029 14 Ag 5.220814 8.982763 5.920717 8.165534 7.878683 15 Ag 4.863778 8.658354 5.722015 7.941639 7.458058 16 Ag 7.864474 11.486309 8.681194 10.853679 10.120991 17 Ag 6.619219 9.809147 7.385821 9.252012 8.654604 11 12 13 14 15 11 H 0.000000 12 Ag 3.132781 0.000000 13 Ag 5.965290 2.841022 0.000000 14 Ag 5.532016 3.277360 2.945838 0.000000 15 Ag 5.053890 2.824852 2.750303 2.920001 0.000000 16 Ag 7.778462 6.011642 5.366914 2.799179 4.930473 17 Ag 6.648713 5.314365 5.459548 2.809077 5.619586 16 17 16 Ag 0.000000 17 Ag 2.720662 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2189184 0.0896559 0.0734566 Leave Link 202 at Sat May 24 00:18:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1439.9572831874 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 00:18:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3687 LenP2D= 15558. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 00:18:50 2008, MaxMem= 62914560 cpu: 16.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 00:18:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8834.16923636219 Leave Link 401 at Sat May 24 00:19:26 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53146244555 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53146244555 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.72D-04 MaxDP=3.56D-03 OVMax= 5.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -1122.53188094506 Delta-E= -0.000418499507 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53188094506 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.550D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D-01 0.105D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=9.45D-04 DE=-4.18D-04 OVMax= 1.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 1.05D+00 E= -1122.53187941477 Delta-E= 0.000001530286 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1122.53188094506 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 3.49D-04 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 4.03D-06 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.523D-01 0.651D+00 0.401D+00 Coeff-En: 0.000D+00 0.555D+00 0.445D+00 Coeff: -0.182D-01 0.588D+00 0.430D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=6.47D-04 DE= 1.53D-06 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.07D+00 4.71D-01 E= -1122.53188858884 Delta-E= -0.000009174071 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53188858884 IErMin= 4 ErrMin= 9.82D-05 ErrMax= 9.82D-05 EMaxC= 1.00D-01 BMatC= 5.36D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.186D+00 0.241D+00 0.591D+00 Coeff: -0.182D-01 0.186D+00 0.241D+00 0.591D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=1.90D-04 DE=-9.17D-06 OVMax= 4.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 1.07D+00 5.54D-01 7.50D-01 E= -1122.53188920382 Delta-E= -0.000000614978 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53188920382 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 5.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.179D-01 0.873D-01 0.351D+00 0.548D+00 Coeff: -0.345D-02 0.179D-01 0.873D-01 0.351D+00 0.548D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=6.51D-05 DE=-6.15D-07 OVMax= 9.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.08D+00 5.54D-01 7.75D-01 7.42D-01 E= -1122.53188925070 Delta-E= -0.000000046883 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53188925070 IErMin= 6 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.852D-02 0.292D-01 0.154D+00 0.341D+00 0.485D+00 Coeff: -0.273D-03-0.852D-02 0.292D-01 0.154D+00 0.341D+00 0.485D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=3.10D-05 DE=-4.69D-08 OVMax= 4.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 1.08D+00 5.57D-01 7.84D-01 7.57D-01 CP: 6.97D-01 E= -1122.53188925796 Delta-E= -0.000000007255 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53188925796 IErMin= 7 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 8.97D-10 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.829D-02 0.198D-02 0.294D-01 0.108D+00 0.292D+00 Coeff-Com: 0.577D+00 Coeff: 0.440D-03-0.829D-02 0.198D-02 0.294D-01 0.108D+00 0.292D+00 Coeff: 0.577D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=6.23D-06 DE=-7.26D-09 OVMax= 1.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.07D+00 5.59D-01 7.88D-01 7.59D-01 CP: 7.07D-01 6.62D-01 E= -1122.53188925902 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53188925902 IErMin= 8 ErrMin= 5.77D-07 ErrMax= 5.77D-07 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 8.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.376D-02-0.151D-02 0.278D-02 0.287D-01 0.117D+00 Coeff-Com: 0.316D+00 0.541D+00 Coeff: 0.255D-03-0.376D-02-0.151D-02 0.278D-02 0.287D-01 0.117D+00 Coeff: 0.316D+00 0.541D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=1.43D-06 DE=-1.06D-09 OVMax= 3.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.07D+00 5.59D-01 7.89D-01 7.62D-01 CP: 7.11D-01 6.83D-01 6.37D-01 E= -1122.53188926006 Delta-E= -0.000000001041 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53188926006 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-04-0.112D-02-0.851D-03-0.817D-03 0.477D-02 0.311D-01 Coeff-Com: 0.101D+00 0.254D+00 0.611D+00 Coeff: 0.851D-04-0.112D-02-0.851D-03-0.817D-03 0.477D-02 0.311D-01 Coeff: 0.101D+00 0.254D+00 0.611D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=5.02D-07 DE=-1.04D-09 OVMax= 9.74D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.07D+00 5.59D-01 7.89D-01 7.64D-01 CP: 7.15D-01 6.79D-01 6.40D-01 7.77D-01 E= -1122.53188925764 Delta-E= 0.000000002419 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.53188926006 IErMin=10 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-05-0.199D-04-0.129D-03-0.515D-03-0.113D-02-0.474D-03 Coeff-Com: 0.420D-02 0.335D-01 0.206D+00 0.758D+00 Coeff: 0.490D-05-0.199D-04-0.129D-03-0.515D-03-0.113D-02-0.474D-03 Coeff: 0.420D-02 0.335D-01 0.206D+00 0.758D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=9.11D-08 DE= 2.42D-09 OVMax= 3.00D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 3.70D-09 CP: 1.00D+00 1.07D+00 5.59D-01 7.89D-01 7.63D-01 CP: 7.15D-01 6.82D-01 6.48D-01 8.03D-01 8.43D-01 E= -1122.53188925921 Delta-E= -0.000000001565 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.53188926006 IErMin=11 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.469D-04-0.208D-04-0.215D-03-0.791D-03-0.179D-02 Coeff-Com: -0.307D-02 0.338D-02 0.702D-01 0.376D+00 0.556D+00 Coeff: -0.179D-05 0.469D-04-0.208D-04-0.215D-03-0.791D-03-0.179D-02 Coeff: -0.307D-02 0.338D-02 0.702D-01 0.376D+00 0.556D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.39D-09 MaxDP=4.34D-08 DE=-1.57D-09 OVMax= 8.30D-08 SCF Done: E(RB+HF-LYP) = -1122.53188926 A.U. after 11 cycles Convg = 0.1389D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708117920989D+02 PE=-5.296085457556D+03 EE= 2.162784493010D+03 Leave Link 502 at Sat May 24 00:28:26 2008, MaxMem= 62914560 cpu: 537.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3687 LenP2D= 15558. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 00:28:52 2008, MaxMem= 62914560 cpu: 25.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 00:28:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 00:31:30 2008, MaxMem= 62914560 cpu: 156.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.71373099D+00-3.23439021D-02-1.95508191D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056885 0.000052642 0.000461787 2 6 0.000059372 0.000032630 -0.000158184 3 6 -0.000159263 0.000003004 0.000110129 4 6 0.000038875 0.000017712 -0.000131121 5 6 0.000291034 0.000106142 0.000105708 6 7 -0.000003506 -0.000100069 -0.000770385 7 1 -0.000011650 -0.000033642 -0.000015650 8 1 0.000029056 -0.000037926 -0.000057212 9 1 -0.000015638 -0.000034179 -0.000026110 10 1 -0.000003498 0.000003059 -0.000000815 11 1 0.000022215 -0.000031848 -0.000024132 12 47 -0.000309463 -0.000682592 -0.000229792 13 47 0.000209671 0.000164903 -0.000309522 14 47 -0.000059106 0.000467569 0.001877086 15 47 -0.000376880 0.000529708 -0.000055398 16 47 0.000359856 -0.000606430 -0.000358147 17 47 -0.000127962 0.000149317 -0.000418241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877086 RMS 0.000365663 Leave Link 716 at Sat May 24 00:31:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000977129 RMS 0.000221171 Search for a local minimum. Step number 25 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Trust test= 1.52D+00 RLast= 8.73D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.00501 0.01253 0.01527 0.01974 Eigenvalues --- 0.01997 0.02020 0.02025 0.02039 0.02094 Eigenvalues --- 0.02106 0.02169 0.02237 0.02860 0.03439 Eigenvalues --- 0.04081 0.04444 0.06191 0.07559 0.07844 Eigenvalues --- 0.08206 0.11043 0.12971 0.15992 0.16000 Eigenvalues --- 0.16001 0.16044 0.16434 0.19167 0.21876 Eigenvalues --- 0.22152 0.23078 0.24056 0.25188 0.35286 Eigenvalues --- 0.35399 0.35404 0.35409 0.35426 0.41203 Eigenvalues --- 0.41996 0.44557 0.45845 0.51564 0.52813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01143848D-05. Quartic linear search produced a step of 0.92662. Iteration 1 RMS(Cart)= 0.03449707 RMS(Int)= 0.00040786 Iteration 2 RMS(Cart)= 0.00044190 RMS(Int)= 0.00005671 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 -0.00023 0.00043 -0.00043 0.00000 2.64836 R2 2.58444 0.00005 -0.00009 -0.00002 -0.00011 2.58433 R3 2.04976 0.00001 -0.00009 0.00003 -0.00006 2.04970 R4 2.66154 -0.00008 0.00031 -0.00020 0.00011 2.66165 R5 2.04999 0.00001 -0.00007 0.00002 -0.00005 2.04994 R6 2.66101 0.00016 -0.00024 0.00035 0.00010 2.66111 R7 2.05178 -0.00001 0.00004 -0.00002 0.00002 2.05180 R8 2.64803 0.00000 -0.00012 0.00005 -0.00007 2.64796 R9 2.05002 0.00000 -0.00001 -0.00002 -0.00003 2.04999 R10 2.58384 0.00029 -0.00032 0.00046 0.00014 2.58398 R11 2.04996 0.00002 0.00004 0.00007 0.00011 2.05007 R12 4.15585 -0.00047 0.00213 -0.00276 -0.00062 4.15522 R13 5.36875 0.00013 0.03295 0.00157 0.03452 5.40327 R14 6.19331 -0.00098 -0.02730 -0.03277 -0.06009 6.13322 R15 5.56683 -0.00018 0.02346 -0.01132 0.01219 5.57902 R16 5.19732 -0.00003 0.00360 -0.00094 0.00270 5.20002 R17 5.51800 0.00043 0.01515 0.01003 0.02508 5.54309 R18 5.28968 0.00065 0.00395 0.01302 0.01692 5.30660 R19 5.30839 0.00000 0.00754 -0.00789 -0.00032 5.30807 R20 9.31724 0.00011 0.01357 0.03402 0.04763 9.36488 R21 5.14131 -0.00029 0.00834 -0.00207 0.00624 5.14755 A1 2.12796 0.00013 -0.00067 0.00041 -0.00025 2.12771 A2 2.10677 -0.00001 0.00014 0.00005 0.00019 2.10695 A3 2.04846 -0.00012 0.00053 -0.00046 0.00006 2.04852 A4 2.07866 0.00003 -0.00006 -0.00008 -0.00014 2.07852 A5 2.08839 -0.00006 0.00021 -0.00014 0.00007 2.08846 A6 2.11613 0.00003 -0.00015 0.00022 0.00007 2.11620 A7 2.07609 -0.00001 0.00036 -0.00001 0.00035 2.07644 A8 2.10355 -0.00002 -0.00026 -0.00019 -0.00045 2.10310 A9 2.10353 0.00004 -0.00010 0.00021 0.00011 2.10364 A10 2.07850 0.00003 -0.00031 0.00010 -0.00022 2.07828 A11 2.11648 -0.00002 0.00015 -0.00008 0.00007 2.11655 A12 2.08820 -0.00001 0.00016 -0.00002 0.00015 2.08835 A13 2.12853 -0.00009 0.00002 -0.00022 -0.00020 2.12833 A14 2.10713 0.00004 -0.00042 0.00001 -0.00042 2.10671 A15 2.04753 0.00005 0.00041 0.00022 0.00062 2.04815 A16 2.07662 -0.00009 0.00066 -0.00020 0.00046 2.07708 A17 2.09666 0.00007 0.00323 0.00175 0.00497 2.10163 A18 2.10941 0.00002 -0.00405 -0.00159 -0.00565 2.10377 A19 2.51333 0.00017 0.00914 0.00443 0.01374 2.52707 A20 2.51534 -0.00025 -0.00357 -0.00398 -0.00778 2.50756 A21 1.05883 0.00051 -0.00218 -0.00207 -0.00409 1.05474 A22 0.94005 0.00053 0.00369 0.00106 0.00479 0.94484 A23 2.11993 0.00012 -0.00143 0.00119 -0.00035 2.11958 A24 2.41169 -0.00032 -0.00671 -0.00670 -0.01337 2.39832 A25 2.74988 0.00032 0.00636 0.01146 0.01788 2.76776 A26 1.45736 -0.00006 -0.00008 -0.00851 -0.00864 1.44871 A27 1.56588 0.00018 0.00291 -0.00323 -0.00043 1.56546 A28 3.78288 -0.00005 0.00178 0.01072 0.01247 3.79535 A29 3.93224 -0.00055 -0.00839 0.00706 -0.00136 3.93088 A30 2.97697 0.00021 -0.00388 0.00302 -0.00081 2.97616 A31 3.92898 -0.00067 -0.01575 -0.02294 -0.03860 3.89038 D1 0.00005 0.00000 -0.00077 -0.00026 -0.00103 -0.00098 D2 3.13892 0.00000 -0.00091 0.00000 -0.00091 3.13801 D3 -3.13744 -0.00001 -0.00044 -0.00048 -0.00091 -3.13836 D4 0.00143 0.00000 -0.00059 -0.00022 -0.00080 0.00063 D5 -0.00052 0.00002 0.00060 0.00095 0.00154 0.00103 D6 -3.10893 0.00003 0.00660 0.00196 0.00859 -3.10034 D7 3.13711 0.00002 0.00028 0.00116 0.00144 3.13854 D8 0.02869 0.00003 0.00628 0.00217 0.00848 0.03717 D9 0.00042 -0.00002 0.00033 -0.00073 -0.00040 0.00002 D10 3.13895 0.00002 -0.00014 0.00041 0.00028 3.13923 D11 -3.13841 -0.00002 0.00048 -0.00100 -0.00052 -3.13892 D12 0.00012 0.00001 0.00001 0.00015 0.00016 0.00028 D13 -0.00043 0.00003 0.00024 0.00102 0.00126 0.00083 D14 3.13865 0.00003 0.00052 0.00078 0.00130 3.13996 D15 -3.13896 -0.00001 0.00071 -0.00012 0.00058 -3.13838 D16 0.00012 -0.00001 0.00099 -0.00037 0.00063 0.00075 D17 -0.00004 -0.00002 -0.00042 -0.00035 -0.00076 -0.00080 D18 3.13799 0.00001 0.00010 0.00066 0.00077 3.13876 D19 -3.13916 -0.00002 -0.00070 -0.00010 -0.00081 -3.13997 D20 -0.00113 0.00001 -0.00018 0.00090 0.00073 -0.00041 D21 0.00051 -0.00001 0.00001 -0.00064 -0.00064 -0.00013 D22 3.10868 -0.00001 -0.00592 -0.00159 -0.00748 3.10120 D23 -3.13763 -0.00004 -0.00050 -0.00161 -0.00212 -3.13975 D24 -0.02946 -0.00005 -0.00643 -0.00256 -0.00896 -0.03843 D25 0.01634 -0.00012 -0.00881 -0.01860 -0.02746 -0.01113 D26 -1.88343 -0.00016 -0.03371 -0.02327 -0.05693 -1.94036 D27 -3.09145 -0.00011 -0.00277 -0.01760 -0.02043 -3.11188 D28 1.29197 -0.00015 -0.02767 -0.02228 -0.04989 1.24207 D29 2.67120 0.00012 -0.01251 -0.00474 -0.01749 2.65370 D30 -2.62892 -0.00012 0.01203 0.00471 0.01673 -2.61219 D31 0.05003 0.00018 0.02019 0.01836 0.03858 0.08860 D32 1.79381 -0.00034 -0.01250 -0.00583 -0.01818 1.77563 D33 -1.13508 0.00023 -0.00127 0.00366 0.00241 -1.13267 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.095664 0.001800 NO RMS Displacement 0.034737 0.001200 NO Predicted change in Energy=-9.172801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 00:31:35 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391881 -0.364703 -0.827155 2 6 0 0.597567 -0.555310 0.545956 3 6 0 1.807728 -0.124218 1.123448 4 6 0 2.775783 0.486115 0.302842 5 6 0 2.506901 0.647598 -1.062846 6 7 0 1.331975 0.229085 -1.623322 7 1 0 1.990193 -0.258502 2.185315 8 1 0 -0.531334 -0.683796 -1.298670 9 1 0 -0.174507 -1.027619 1.143930 10 1 0 3.719962 0.833408 0.708700 11 1 0 3.232739 1.116592 -1.718667 12 47 0 0.926776 0.573661 -3.756868 13 47 0 -0.989061 0.244962 -5.853782 14 47 0 1.759841 -0.340532 -6.757521 15 47 0 0.811758 2.322180 -5.973172 16 47 0 3.110465 -0.655562 -9.199279 17 47 0 3.562036 -2.449239 -7.199582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401453 0.000000 3 C 2.422252 1.408484 0.000000 4 C 2.771962 2.426580 1.408201 0.000000 5 C 2.356610 2.771423 2.421657 1.401242 0.000000 6 N 1.367568 2.420825 2.809965 2.420899 1.367383 7 H 3.411870 2.171405 1.085766 2.171477 3.411533 8 H 1.084653 2.166465 3.413355 3.856236 3.325521 9 H 2.155325 1.084780 2.178488 3.420969 3.855666 10 H 3.856221 3.421165 2.178463 1.084807 2.155091 11 H 3.325583 3.855891 3.412899 2.166289 1.084849 12 Ag 3.122476 4.460633 5.008053 4.461808 3.124102 13 Ag 5.248397 6.641872 7.525959 7.220541 5.944487 14 Ag 6.086143 7.398498 7.884082 7.180822 5.827848 15 Ag 5.820406 7.129155 7.572240 6.827655 5.457933 16 Ag 8.807256 10.064507 10.418163 9.576311 8.262206 17 Ag 7.416401 8.506961 8.817944 8.094495 6.954367 6 7 8 9 10 6 N 0.000000 7 H 3.895729 0.000000 8 H 2.100159 4.321704 0.000000 9 H 3.392119 2.522291 2.492355 0.000000 10 H 3.392051 2.522848 4.940137 4.338172 0.000000 11 H 2.099919 4.321560 4.193571 4.939779 2.491925 12 Ag 2.198849 6.093676 3.122501 5.272071 5.273581 13 Ag 4.825376 8.588161 4.671311 7.158975 8.098600 14 Ag 5.183390 8.946178 5.930123 8.163743 7.807987 15 Ag 4.855190 8.637681 5.717583 7.927610 7.437842 16 Ag 7.832034 11.446469 8.699604 10.858703 10.037756 17 Ag 6.575809 9.764543 7.395486 9.251861 8.563972 11 12 13 14 15 11 H 0.000000 12 Ag 3.125140 0.000000 13 Ag 5.973483 2.859287 0.000000 14 Ag 5.448182 3.245560 2.952288 0.000000 15 Ag 5.041369 2.825341 2.751734 2.933275 0.000000 16 Ag 7.688630 5.991604 5.367439 2.808133 4.955680 17 Ag 6.547061 5.285338 5.457323 2.808909 5.642211 16 17 16 Ag 0.000000 17 Ag 2.723964 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2159898 0.0904055 0.0736894 Leave Link 202 at Sat May 24 00:31:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1439.9977866781 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 00:31:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15568. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 00:31:54 2008, MaxMem= 62914560 cpu: 16.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 00:31:55 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. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8834.62117933578 Leave Link 401 at Sat May 24 00:32:31 2008, MaxMem= 62914560 cpu: 34.8 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53102635063 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53102635063 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 3.74D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 GapD= 0.119 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.57D-04 MaxDP=5.26D-03 OVMax= 9.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 1.00D+00 E= -1122.53199831282 Delta-E= -0.000971962190 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53199831282 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 3.74D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.708D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.706D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=1.23D-03 DE=-9.72D-04 OVMax= 2.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 1.00D+00 1.06D+00 E= -1122.53199994410 Delta-E= -0.000001631280 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53199994410 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.69D-06 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.549D-01 0.662D+00 0.392D+00 Coeff-En: 0.000D+00 0.461D+00 0.539D+00 Coeff: -0.176D-01 0.526D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=9.81D-04 DE=-1.63D-06 OVMax= 2.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.08D+00 4.33D-01 E= -1122.53201222984 Delta-E= -0.000012285737 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53201222984 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 6.69D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.131D-01 0.120D+00 0.324D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 Coeff: -0.131D-01 0.120D+00 0.324D+00 0.569D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.60D-04 DE=-1.23D-05 OVMax= 7.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 1.08D+00 5.62D-01 6.77D-01 E= -1122.53201524148 Delta-E= -0.000003011646 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53201524148 IErMin= 5 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.153D-01 0.171D+00 0.357D+00 0.460D+00 Coeff: -0.330D-02 0.153D-01 0.171D+00 0.357D+00 0.460D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.07D-04 DE=-3.01D-06 OVMax= 1.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.08D+00 5.76D-01 6.90D-01 7.03D-01 E= -1122.53201536521 Delta-E= -0.000000123732 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53201536521 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-04-0.102D-01 0.529D-01 0.123D+00 0.271D+00 0.563D+00 Coeff: 0.652D-04-0.102D-01 0.529D-01 0.123D+00 0.271D+00 0.563D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=3.71D-05 DE=-1.24D-07 OVMax= 5.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.67D-07 CP: 1.00D+00 1.08D+00 5.85D-01 6.95D-01 6.74D-01 CP: 7.09D-01 E= -1122.53201537759 Delta-E= -0.000000012373 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53201537759 IErMin= 7 ErrMin= 3.17D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.834D-02 0.109D-01 0.312D-01 0.105D+00 0.332D+00 Coeff-Com: 0.529D+00 Coeff: 0.453D-03-0.834D-02 0.109D-01 0.312D-01 0.105D+00 0.332D+00 Coeff: 0.529D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=8.71D-06 DE=-1.24D-08 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.08D+00 5.85D-01 6.97D-01 6.90D-01 CP: 7.39D-01 6.59D-01 E= -1122.53201537987 Delta-E= -0.000000002285 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53201537987 IErMin= 8 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.338D-02-0.962D-03 0.158D-02 0.262D-01 0.119D+00 Coeff-Com: 0.287D+00 0.571D+00 Coeff: 0.242D-03-0.338D-02-0.962D-03 0.158D-02 0.262D-01 0.119D+00 Coeff: 0.287D+00 0.571D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=1.99D-06 DE=-2.29D-09 OVMax= 4.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.08D+00 5.85D-01 6.98D-01 6.95D-01 CP: 7.39D-01 6.66D-01 6.36D-01 E= -1122.53201538037 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53201538037 IErMin= 9 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-04-0.972D-03-0.818D-03-0.577D-03 0.557D-02 0.315D-01 Coeff-Com: 0.903D-01 0.231D+00 0.644D+00 Coeff: 0.756D-04-0.972D-03-0.818D-03-0.577D-03 0.557D-02 0.315D-01 Coeff: 0.903D-01 0.231D+00 0.644D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=5.26D-07 DE=-4.98D-10 OVMax= 1.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.08D+00 5.84D-01 6.98D-01 6.96D-01 CP: 7.40D-01 6.60D-01 6.52D-01 8.81D-01 E= -1122.53201537946 Delta-E= 0.000000000907 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.53201538037 IErMin=10 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 3.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05 0.254D-04-0.215D-03-0.464D-03-0.107D-02-0.202D-02 Coeff-Com: 0.155D-02 0.214D-01 0.298D+00 0.683D+00 Coeff: 0.142D-05 0.254D-04-0.215D-03-0.464D-03-0.107D-02-0.202D-02 Coeff: 0.155D-02 0.214D-01 0.298D+00 0.683D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=2.72D-07 DE= 9.07D-10 OVMax= 5.89D-07 SCF Done: E(RB+HF-LYP) = -1122.53201538 A.U. after 10 cycles Convg = 0.8719D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708111245435D+02 PE=-5.296187101835D+03 EE= 2.162846175233D+03 Leave Link 502 at Sat May 24 00:40:51 2008, MaxMem= 62914560 cpu: 498.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3692 LenP2D= 15568. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 00:41:19 2008, MaxMem= 62914560 cpu: 26.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 00:41:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 00:43:56 2008, MaxMem= 62914560 cpu: 155.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.69319466D+00-1.52928124D-03-1.95206449D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034721 0.000133912 0.000363914 2 6 0.000179541 0.000048147 -0.000157812 3 6 -0.000203727 -0.000072192 0.000167249 4 6 -0.000027554 0.000000311 -0.000134319 5 6 0.000322739 -0.000054309 0.000333269 6 7 0.000141735 0.000064885 -0.000884255 7 1 0.000013860 -0.000012863 -0.000017807 8 1 0.000010785 -0.000007167 -0.000085753 9 1 -0.000013672 -0.000058143 -0.000024119 10 1 -0.000006446 0.000019991 0.000021153 11 1 -0.000072700 0.000003616 -0.000039456 12 47 -0.000863249 -0.000750486 -0.000894796 13 47 0.000997539 0.000268609 0.000257352 14 47 -0.000221527 0.000679765 0.001519055 15 47 -0.000321395 0.000088221 -0.000090181 16 47 0.000221942 -0.000734350 0.000272007 17 47 -0.000192591 0.000382053 -0.000605505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519055 RMS 0.000414011 Leave Link 716 at Sat May 24 00:43:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001026517 RMS 0.000215718 Search for a local minimum. Step number 26 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 Trust test= 1.37D+00 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00351 0.01266 0.01521 0.01869 Eigenvalues --- 0.01992 0.02020 0.02023 0.02040 0.02093 Eigenvalues --- 0.02104 0.02166 0.02282 0.02627 0.03462 Eigenvalues --- 0.04269 0.04370 0.06263 0.07796 0.08187 Eigenvalues --- 0.08598 0.11378 0.12938 0.15990 0.16001 Eigenvalues --- 0.16006 0.16053 0.16462 0.19004 0.21926 Eigenvalues --- 0.22138 0.23191 0.24039 0.25269 0.35286 Eigenvalues --- 0.35399 0.35405 0.35413 0.35426 0.41117 Eigenvalues --- 0.42012 0.44564 0.45831 0.51573 0.52746 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.94083591D-05. Quartic linear search produced a step of 1.03004. Iteration 1 RMS(Cart)= 0.04343924 RMS(Int)= 0.00069587 Iteration 2 RMS(Cart)= 0.00062333 RMS(Int)= 0.00011642 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 -0.00015 0.00000 0.00008 0.00007 2.64844 R2 2.58433 -0.00001 -0.00011 -0.00006 -0.00017 2.58416 R3 2.04970 0.00003 -0.00006 0.00007 0.00000 2.04970 R4 2.66165 -0.00014 0.00011 -0.00010 0.00002 2.66166 R5 2.04994 0.00002 -0.00005 0.00000 -0.00005 2.04989 R6 2.66111 0.00011 0.00011 -0.00002 0.00008 2.66119 R7 2.05180 -0.00001 0.00002 0.00000 0.00001 2.05181 R8 2.64796 0.00001 -0.00007 -0.00009 -0.00017 2.64780 R9 2.04999 0.00001 -0.00003 0.00003 0.00000 2.04999 R10 2.58398 0.00028 0.00014 0.00030 0.00045 2.58443 R11 2.05007 -0.00002 0.00011 -0.00007 0.00004 2.05011 R12 4.15522 -0.00042 -0.00064 -0.00122 -0.00184 4.15338 R13 5.40327 -0.00062 0.03555 -0.00649 0.02899 5.43226 R14 6.13322 -0.00103 -0.06190 -0.03043 -0.09236 6.04086 R15 5.57902 -0.00035 0.01255 -0.00984 0.00284 5.58186 R16 5.20002 -0.00024 0.00279 -0.00057 0.00230 5.20232 R17 5.54309 0.00021 0.02584 0.00287 0.02855 5.57163 R18 5.30660 0.00028 0.01743 0.00367 0.02106 5.32766 R19 5.30807 -0.00002 -0.00033 -0.00302 -0.00325 5.30482 R20 9.36488 0.00003 0.04906 0.01402 0.06314 9.42801 R21 5.14755 -0.00064 0.00643 -0.00482 0.00149 5.14903 A1 2.12771 0.00016 -0.00026 0.00016 -0.00010 2.12761 A2 2.10695 0.00000 0.00019 0.00016 0.00035 2.10730 A3 2.04852 -0.00016 0.00007 -0.00032 -0.00025 2.04827 A4 2.07852 0.00008 -0.00015 0.00020 0.00005 2.07857 A5 2.08846 -0.00007 0.00007 -0.00019 -0.00012 2.08834 A6 2.11620 -0.00001 0.00008 -0.00001 0.00006 2.11626 A7 2.07644 -0.00009 0.00036 -0.00026 0.00009 2.07654 A8 2.10310 0.00005 -0.00047 0.00033 -0.00013 2.10297 A9 2.10364 0.00003 0.00011 -0.00007 0.00004 2.10368 A10 2.07828 0.00005 -0.00022 0.00011 -0.00012 2.07817 A11 2.11655 -0.00004 0.00007 -0.00016 -0.00009 2.11646 A12 2.08835 -0.00001 0.00015 0.00006 0.00021 2.08856 A13 2.12833 -0.00001 -0.00020 0.00023 0.00003 2.12837 A14 2.10671 0.00008 -0.00043 0.00020 -0.00023 2.10647 A15 2.04815 -0.00007 0.00064 -0.00043 0.00020 2.04835 A16 2.07708 -0.00020 0.00047 -0.00043 0.00003 2.07712 A17 2.10163 -0.00017 0.00512 -0.00011 0.00499 2.10662 A18 2.10377 0.00037 -0.00582 0.00053 -0.00530 2.09846 A19 2.52707 0.00015 0.01415 0.00344 0.01796 2.54503 A20 2.50756 -0.00030 -0.00801 -0.00354 -0.01191 2.49565 A21 1.05474 0.00035 -0.00421 0.00232 -0.00153 1.05321 A22 0.94484 0.00031 0.00493 0.00432 0.00934 0.95418 A23 2.11958 0.00016 -0.00036 -0.00067 -0.00143 2.11815 A24 2.39832 -0.00016 -0.01377 -0.00519 -0.01911 2.37921 A25 2.76776 0.00024 0.01842 0.00801 0.02658 2.79433 A26 1.44871 -0.00007 -0.00890 -0.00585 -0.01492 1.43379 A27 1.56546 0.00016 -0.00044 -0.00045 -0.00116 1.56429 A28 3.79535 -0.00004 0.01284 0.00681 0.01967 3.81502 A29 3.93088 -0.00029 -0.00140 0.00336 0.00205 3.93293 A30 2.97616 0.00017 -0.00083 0.00351 0.00261 2.97877 A31 3.89038 -0.00064 -0.03976 -0.02472 -0.06421 3.82617 D1 -0.00098 0.00004 -0.00106 0.00114 0.00009 -0.00088 D2 3.13801 0.00004 -0.00094 0.00097 0.00003 3.13805 D3 -3.13836 -0.00001 -0.00094 0.00003 -0.00090 -3.13925 D4 0.00063 -0.00001 -0.00082 -0.00014 -0.00096 -0.00032 D5 0.00103 -0.00003 0.00159 -0.00144 0.00015 0.00117 D6 -3.10034 -0.00006 0.00885 -0.00131 0.00758 -3.09277 D7 3.13854 0.00002 0.00148 -0.00036 0.00110 3.13965 D8 0.03717 -0.00001 0.00874 -0.00023 0.00854 0.04571 D9 0.00002 -0.00002 -0.00041 0.00039 -0.00003 0.00000 D10 3.13923 0.00000 0.00028 -0.00103 -0.00075 3.13848 D11 -3.13892 -0.00003 -0.00053 0.00056 0.00003 -3.13889 D12 0.00028 -0.00001 0.00016 -0.00085 -0.00069 -0.00040 D13 0.00083 -0.00001 0.00129 -0.00156 -0.00027 0.00056 D14 3.13996 0.00000 0.00134 -0.00116 0.00019 3.14014 D15 -3.13838 -0.00002 0.00060 -0.00014 0.00045 -3.13792 D16 0.00075 -0.00002 0.00065 0.00026 0.00091 0.00166 D17 -0.00080 0.00002 -0.00078 0.00130 0.00052 -0.00028 D18 3.13876 0.00001 0.00080 0.00001 0.00082 3.13958 D19 -3.13997 0.00001 -0.00083 0.00090 0.00007 -3.13989 D20 -0.00041 0.00000 0.00075 -0.00039 0.00037 -0.00004 D21 -0.00013 0.00000 -0.00065 0.00020 -0.00046 -0.00059 D22 3.10120 0.00002 -0.00771 0.00005 -0.00761 3.09358 D23 -3.13975 0.00001 -0.00218 0.00145 -0.00074 -3.14049 D24 -0.03843 0.00003 -0.00923 0.00130 -0.00790 -0.04633 D25 -0.01113 -0.00007 -0.02829 -0.00861 -0.03701 -0.04813 D26 -1.94036 -0.00002 -0.05864 -0.01363 -0.07214 -2.01250 D27 -3.11188 -0.00009 -0.02105 -0.00845 -0.02961 -3.14149 D28 1.24207 -0.00004 -0.05139 -0.01347 -0.06475 1.17733 D29 2.65370 0.00021 -0.01802 -0.00237 -0.02078 2.63293 D30 -2.61219 0.00001 0.01723 0.00399 0.02117 -2.59102 D31 0.08860 0.00021 0.03973 0.01374 0.05357 0.14218 D32 1.77563 -0.00023 -0.01872 -0.00581 -0.02431 1.75132 D33 -1.13267 0.00019 0.00248 0.00210 0.00449 -1.12817 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.117575 0.001800 NO RMS Displacement 0.043665 0.001200 NO Predicted change in Energy=-9.410114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 00:44:01 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375629 -0.356741 -0.818800 2 6 0 0.595514 -0.533660 0.553983 3 6 0 1.820990 -0.118375 1.110397 4 6 0 2.789822 0.462864 0.269757 5 6 0 2.506504 0.611640 -1.094364 6 7 0 1.316407 0.208672 -1.634426 7 1 0 2.014218 -0.241969 2.171666 8 1 0 -0.559052 -0.664825 -1.274796 9 1 0 -0.177584 -0.983434 1.167754 10 1 0 3.745589 0.797031 0.659184 11 1 0 3.232989 1.057615 -1.765385 12 47 0 0.895317 0.550847 -3.764274 13 47 0 -1.006633 0.223935 -5.894812 14 47 0 1.780735 -0.312173 -6.712162 15 47 0 0.749894 2.342962 -5.950202 16 47 0 3.166492 -0.629016 -9.146829 17 47 0 3.583869 -2.421253 -7.137364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401492 0.000000 3 C 2.422331 1.408492 0.000000 4 C 2.772189 2.426691 1.408244 0.000000 5 C 2.356762 2.771397 2.421534 1.401153 0.000000 6 N 1.367480 2.420718 2.809915 2.421049 1.367619 7 H 3.411896 2.171337 1.085773 2.171545 3.411444 8 H 1.084655 2.166716 3.413554 3.856460 3.325591 9 H 2.155269 1.084754 2.178512 3.421063 3.855615 10 H 3.856456 3.421225 2.178450 1.084810 2.155141 11 H 3.325798 3.855891 3.412743 2.166086 1.084870 12 Ag 3.125638 4.462441 5.006710 4.457611 3.118980 13 Ag 5.292800 6.687883 7.562115 7.243761 5.961271 14 Ag 6.058714 7.365504 7.825063 7.096910 5.739322 15 Ag 5.810315 7.113592 7.553640 6.810577 5.446311 16 Ag 8.787441 10.036173 10.357694 9.487158 8.174166 17 Ag 7.381007 8.464637 8.742800 7.988371 6.846677 6 7 8 9 10 6 N 0.000000 7 H 3.895684 0.000000 8 H 2.099923 4.321877 0.000000 9 H 3.391952 2.522223 2.492604 0.000000 10 H 3.392306 2.522849 4.940368 4.338201 0.000000 11 H 2.100272 4.321422 4.193692 4.939756 2.491826 12 Ag 2.197874 6.092280 3.128985 5.275418 5.267982 13 Ag 4.852591 8.626162 4.725968 7.212828 8.115844 14 Ag 5.125454 8.887172 5.929916 8.147310 7.708938 15 Ag 4.847891 8.616560 5.711352 7.911410 7.419438 16 Ag 7.782078 11.383579 8.709183 10.848920 9.926069 17 Ag 6.506936 9.688711 7.390435 9.229888 8.436211 11 12 13 14 15 11 H 0.000000 12 Ag 3.117223 0.000000 13 Ag 5.976754 2.874627 0.000000 14 Ag 5.334413 3.196687 2.953793 0.000000 15 Ag 5.032948 2.830389 2.752950 2.948382 0.000000 16 Ag 7.571978 5.960051 5.358929 2.819276 4.989090 17 Ag 6.409664 5.238265 5.441844 2.807188 5.669084 16 17 16 Ag 0.000000 17 Ag 2.724751 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2124302 0.0916639 0.0741421 Leave Link 202 at Sat May 24 00:44:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1441.2614986198 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 00:44:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3693 LenP2D= 15581. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 00:44:21 2008, MaxMem= 62914560 cpu: 16.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 00:44:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8833.67769905295 Leave Link 401 at Sat May 24 00:44:58 2008, MaxMem= 62914560 cpu: 34.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53072884466 DIIS: error= 2.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53072884466 IErMin= 1 ErrMin= 2.34D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 5.30D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 GapD= 0.125 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.20D-04 MaxDP=6.06D-03 OVMax= 1.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.20D-04 CP: 1.00D+00 E= -1122.53211500926 Delta-E= -0.001386164603 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53211500926 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 5.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.711D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.708D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=1.38D-03 DE=-1.39D-03 OVMax= 2.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.00D-05 CP: 1.00D+00 1.06D+00 E= -1122.53211770022 Delta-E= -0.000002690958 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53211770022 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 9.21D-06 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.546D-01 0.663D+00 0.391D+00 Coeff-En: 0.000D+00 0.454D+00 0.546D+00 Coeff: -0.167D-01 0.518D+00 0.499D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=1.20D-03 DE=-2.69D-06 OVMax= 2.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 1.08D+00 4.31D-01 E= -1122.53213437984 Delta-E= -0.000016679619 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53213437984 IErMin= 4 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 9.21D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.134D-01 0.123D+00 0.335D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.133D-01 0.123D+00 0.335D+00 0.555D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=4.29D-04 DE=-1.67D-05 OVMax= 9.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.31D-06 CP: 1.00D+00 1.08D+00 5.58D-01 6.68D-01 E= -1122.53213898959 Delta-E= -0.000004609755 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53213898959 IErMin= 5 ErrMin= 5.35D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.170D-01 0.182D+00 0.355D+00 0.450D+00 Coeff: -0.344D-02 0.170D-01 0.182D+00 0.355D+00 0.450D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.36D-04 DE=-4.61D-06 OVMax= 1.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.08D+00 5.75D-01 6.79D-01 7.04D-01 E= -1122.53213919589 Delta-E= -0.000000206293 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53213919589 IErMin= 6 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.105D-01 0.543D-01 0.118D+00 0.258D+00 0.580D+00 Coeff: 0.110D-03-0.105D-01 0.543D-01 0.118D+00 0.258D+00 0.580D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=4.14D-05 DE=-2.06D-07 OVMax= 6.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.28D-07 CP: 1.00D+00 1.08D+00 5.86D-01 6.84D-01 6.61D-01 CP: 7.11D-01 E= -1122.53213921434 Delta-E= -0.000000018450 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53213921434 IErMin= 7 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.846D-02 0.134D-01 0.340D-01 0.103D+00 0.334D+00 Coeff-Com: 0.523D+00 Coeff: 0.442D-03-0.846D-02 0.134D-01 0.340D-01 0.103D+00 0.334D+00 Coeff: 0.523D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.11D-05 DE=-1.85D-08 OVMax= 2.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.08D+00 5.86D-01 6.86D-01 6.80D-01 CP: 7.41D-01 6.62D-01 E= -1122.53213921753 Delta-E= -0.000000003190 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53213921753 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.332D-02-0.802D-03 0.166D-02 0.239D-01 0.114D+00 Coeff-Com: 0.287D+00 0.577D+00 Coeff: 0.235D-03-0.332D-02-0.802D-03 0.166D-02 0.239D-01 0.114D+00 Coeff: 0.287D+00 0.577D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.69D-06 DE=-3.19D-09 OVMax= 5.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 1.08D+00 5.85D-01 6.87D-01 6.85D-01 CP: 7.41D-01 6.71D-01 6.46D-01 E= -1122.53213921739 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53213921753 IErMin= 9 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-04-0.929D-03-0.800D-03-0.597D-03 0.487D-02 0.294D-01 Coeff-Com: 0.895D-01 0.221D+00 0.657D+00 Coeff: 0.721D-04-0.929D-03-0.800D-03-0.597D-03 0.487D-02 0.294D-01 Coeff: 0.895D-01 0.221D+00 0.657D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=5.18D-07 DE= 1.42D-10 OVMax= 1.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.08D+00 5.85D-01 6.87D-01 6.86D-01 CP: 7.42D-01 6.68D-01 6.57D-01 9.03D-01 E= -1122.53213921751 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1122.53213921753 IErMin=10 ErrMin= 4.44D-08 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 9.47D-13 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.281D-04-0.248D-03-0.505D-03-0.103D-02-0.200D-02 Coeff-Com: 0.158D-02 0.191D-01 0.329D+00 0.654D+00 Coeff: 0.147D-05 0.281D-04-0.248D-03-0.505D-03-0.103D-02-0.200D-02 Coeff: 0.158D-02 0.191D-01 0.329D+00 0.654D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.66D-07 DE=-1.29D-10 OVMax= 7.70D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 1.08D+00 5.85D-01 6.87D-01 6.85D-01 CP: 7.43D-01 6.73D-01 6.58D-01 9.36D-01 7.40D-01 E= -1122.53213921811 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.53213921811 IErMin=11 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 9.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.514D-04-0.617D-04-0.173D-03-0.635D-03-0.209D-02 Coeff-Com: -0.316D-02-0.142D-02 0.955D-01 0.274D+00 0.638D+00 Coeff: -0.247D-05 0.514D-04-0.617D-04-0.173D-03-0.635D-03-0.209D-02 Coeff: -0.316D-02-0.142D-02 0.955D-01 0.274D+00 0.638D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=8.75D-08 DE=-6.00D-10 OVMax= 2.12D-07 SCF Done: E(RB+HF-LYP) = -1122.53213922 A.U. after 11 cycles Convg = 0.2725D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708099647193D+02 PE=-5.298712713259D+03 EE= 2.164109110702D+03 Leave Link 502 at Sat May 24 00:54:03 2008, MaxMem= 62914560 cpu: 543.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3693 LenP2D= 15581. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 00:54:30 2008, MaxMem= 62914560 cpu: 25.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 00:54:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 00:57:08 2008, MaxMem= 62914560 cpu: 156.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.66314669D+00 4.20922630D-02-1.94695000D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007611 0.000054075 0.000212330 2 6 0.000219388 0.000035678 -0.000153798 3 6 -0.000294411 -0.000014320 0.000202256 4 6 -0.000013370 -0.000077603 -0.000140169 5 6 0.000254205 -0.000123330 0.000456290 6 7 0.000391365 0.000292823 -0.000760488 7 1 0.000032480 -0.000038504 -0.000027406 8 1 -0.000011705 0.000027982 -0.000064573 9 1 -0.000018379 -0.000072512 -0.000015600 10 1 -0.000006025 0.000025934 0.000019666 11 1 -0.000106833 0.000021950 -0.000051367 12 47 -0.001298803 -0.000599588 -0.001583600 13 47 0.001543894 0.000355287 0.000757912 14 47 -0.000370982 0.000837122 0.000958417 15 47 -0.000202337 -0.000434776 0.000037681 16 47 0.000030953 -0.000733531 0.000829585 17 47 -0.000157051 0.000443313 -0.000677137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583600 RMS 0.000503783 Leave Link 716 at Sat May 24 00:57:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001245441 RMS 0.000254800 Search for a local minimum. Step number 27 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 Trust test= 1.32D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00299 0.01248 0.01525 0.01778 Eigenvalues --- 0.01992 0.02020 0.02023 0.02039 0.02093 Eigenvalues --- 0.02104 0.02164 0.02332 0.02504 0.03450 Eigenvalues --- 0.03989 0.04404 0.06310 0.07761 0.08106 Eigenvalues --- 0.08601 0.11466 0.12531 0.15988 0.16001 Eigenvalues --- 0.16005 0.16044 0.16434 0.18949 0.21890 Eigenvalues --- 0.22088 0.23002 0.24995 0.27032 0.35286 Eigenvalues --- 0.35399 0.35405 0.35415 0.35426 0.40996 Eigenvalues --- 0.42005 0.44568 0.45827 0.51541 0.52711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.26017513D-05. Quartic linear search produced a step of 0.90343. Iteration 1 RMS(Cart)= 0.04461269 RMS(Int)= 0.00083993 Iteration 2 RMS(Cart)= 0.00064969 RMS(Int)= 0.00021587 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00021584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64844 -0.00011 0.00007 -0.00013 -0.00005 2.64838 R2 2.58416 0.00001 -0.00015 0.00010 -0.00005 2.58412 R3 2.04970 0.00003 0.00000 0.00003 0.00003 2.04973 R4 2.66166 -0.00018 0.00001 -0.00015 -0.00013 2.66153 R5 2.04989 0.00003 -0.00004 0.00004 0.00000 2.04989 R6 2.66119 0.00011 0.00007 0.00020 0.00026 2.66146 R7 2.05181 -0.00002 0.00001 -0.00003 -0.00001 2.05180 R8 2.64780 0.00000 -0.00015 -0.00008 -0.00024 2.64756 R9 2.04999 0.00001 0.00000 0.00000 0.00001 2.05000 R10 2.58443 0.00020 0.00040 0.00017 0.00057 2.58500 R11 2.05011 -0.00003 0.00004 0.00001 0.00004 2.05015 R12 4.15338 -0.00027 -0.00166 -0.00011 -0.00175 4.15163 R13 5.43226 -0.00125 0.02619 -0.01075 0.01526 5.44752 R14 6.04086 -0.00107 -0.08344 -0.02370 -0.10714 5.93372 R15 5.58186 -0.00041 0.00257 -0.01298 -0.01018 5.57168 R16 5.20232 -0.00046 0.00208 -0.00074 0.00140 5.20372 R17 5.57163 -0.00013 0.02579 0.00050 0.02621 5.59785 R18 5.32766 -0.00027 0.01902 0.00058 0.01967 5.34733 R19 5.30482 0.00005 -0.00294 -0.00065 -0.00341 5.30141 R20 9.42801 0.00008 0.05704 0.02275 0.07976 9.50777 R21 5.14903 -0.00081 0.00134 -0.00537 -0.00429 5.14475 A1 2.12761 0.00016 -0.00009 0.00021 0.00012 2.12773 A2 2.10730 -0.00002 0.00032 -0.00016 0.00016 2.10747 A3 2.04827 -0.00014 -0.00023 -0.00005 -0.00028 2.04799 A4 2.07857 0.00008 0.00005 -0.00001 0.00004 2.07861 A5 2.08834 -0.00006 -0.00010 -0.00009 -0.00019 2.08815 A6 2.11626 -0.00002 0.00006 0.00010 0.00015 2.11642 A7 2.07654 -0.00010 0.00008 -0.00008 0.00000 2.07653 A8 2.10297 0.00008 -0.00012 0.00012 0.00000 2.10296 A9 2.10368 0.00002 0.00004 -0.00003 0.00001 2.10369 A10 2.07817 0.00006 -0.00011 0.00012 0.00001 2.07817 A11 2.11646 -0.00003 -0.00008 -0.00001 -0.00009 2.11637 A12 2.08856 -0.00003 0.00019 -0.00010 0.00008 2.08864 A13 2.12837 0.00002 0.00003 -0.00004 0.00000 2.12837 A14 2.10647 0.00010 -0.00021 0.00027 0.00005 2.10652 A15 2.04835 -0.00012 0.00018 -0.00022 -0.00005 2.04829 A16 2.07712 -0.00021 0.00003 -0.00019 -0.00016 2.07695 A17 2.10662 -0.00042 0.00451 -0.00114 0.00341 2.11002 A18 2.09846 0.00063 -0.00479 0.00147 -0.00338 2.09508 A19 2.54503 0.00014 0.01622 0.00235 0.01909 2.56412 A20 2.49565 -0.00040 -0.01076 -0.00294 -0.01415 2.48149 A21 1.05321 -0.00012 -0.00138 0.00103 0.00011 1.05332 A22 0.95418 -0.00016 0.00844 0.00213 0.01065 0.96483 A23 2.11815 0.00018 -0.00129 -0.00305 -0.00512 2.11303 A24 2.37921 0.00008 -0.01726 -0.00149 -0.01939 2.35982 A25 2.79433 0.00008 0.02401 0.01038 0.03464 2.82898 A26 1.43379 -0.00008 -0.01348 -0.00706 -0.02082 1.41298 A27 1.56429 0.00007 -0.00105 -0.00172 -0.00320 1.56109 A28 3.81502 0.00002 0.01777 0.01194 0.02988 3.84490 A29 3.93293 -0.00006 0.00185 0.01047 0.01326 3.94619 A30 2.97877 0.00004 0.00236 0.00152 0.00344 2.98221 A31 3.82617 -0.00040 -0.05801 -0.02988 -0.08742 3.73875 D1 -0.00088 0.00005 0.00008 0.00009 0.00019 -0.00069 D2 3.13805 0.00006 0.00003 0.00049 0.00053 3.13858 D3 -3.13925 -0.00001 -0.00081 0.00022 -0.00058 -3.13983 D4 -0.00032 0.00000 -0.00086 0.00062 -0.00024 -0.00056 D5 0.00117 -0.00003 0.00013 0.00073 0.00085 0.00203 D6 -3.09277 -0.00013 0.00685 -0.00267 0.00420 -3.08857 D7 3.13965 0.00003 0.00100 0.00060 0.00160 3.14124 D8 0.04571 -0.00007 0.00771 -0.00280 0.00494 0.05065 D9 0.00000 -0.00004 -0.00002 -0.00126 -0.00129 -0.00129 D10 3.13848 0.00001 -0.00068 0.00126 0.00057 3.13905 D11 -3.13889 -0.00005 0.00003 -0.00167 -0.00164 -3.14052 D12 -0.00040 0.00000 -0.00062 0.00085 0.00023 -0.00018 D13 0.00056 0.00000 -0.00024 0.00160 0.00135 0.00191 D14 3.14014 0.00000 0.00017 0.00108 0.00125 3.14139 D15 -3.13792 -0.00004 0.00041 -0.00092 -0.00051 -3.13844 D16 0.00166 -0.00004 0.00082 -0.00144 -0.00062 0.00104 D17 -0.00028 0.00002 0.00047 -0.00080 -0.00032 -0.00060 D18 3.13958 0.00000 0.00074 -0.00009 0.00066 3.14024 D19 -3.13989 0.00002 0.00007 -0.00029 -0.00022 -3.14011 D20 -0.00004 0.00000 0.00033 0.00043 0.00076 0.00072 D21 -0.00059 -0.00001 -0.00042 -0.00036 -0.00079 -0.00137 D22 3.09358 0.00006 -0.00688 0.00295 -0.00391 3.08967 D23 -3.14049 0.00002 -0.00067 -0.00106 -0.00174 3.14096 D24 -0.04633 0.00008 -0.00713 0.00225 -0.00486 -0.05119 D25 -0.04813 -0.00002 -0.03343 -0.00487 -0.03840 -0.08653 D26 -2.01250 0.00017 -0.06518 -0.00595 -0.07097 -2.08348 D27 -3.14149 -0.00009 -0.02675 -0.00827 -0.03511 3.10658 D28 1.17733 0.00010 -0.05849 -0.00935 -0.06768 1.10964 D29 2.63293 0.00032 -0.01877 -0.00038 -0.01953 2.61339 D30 -2.59102 0.00024 0.01913 0.00317 0.02225 -2.56878 D31 0.14218 0.00029 0.04840 0.01687 0.06541 0.20759 D32 1.75132 -0.00009 -0.02197 -0.00491 -0.02657 1.72475 D33 -1.12817 0.00004 0.00406 0.00527 0.00907 -1.11910 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.149036 0.001800 NO RMS Displacement 0.044712 0.001200 NO Predicted change in Energy=-7.517789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 00:57:12 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361640 -0.348234 -0.814771 2 6 0 0.596117 -0.515807 0.556739 3 6 0 1.835202 -0.115707 1.093618 4 6 0 2.803359 0.440032 0.234915 5 6 0 2.505145 0.580728 -1.126757 6 7 0 1.301055 0.193545 -1.647783 7 1 0 2.040084 -0.232972 2.153411 8 1 0 -0.583502 -0.645509 -1.256187 9 1 0 -0.176374 -0.947194 1.184317 10 1 0 3.769817 0.760818 0.608913 11 1 0 3.230917 1.006588 -1.811512 12 47 0 0.862611 0.532342 -3.773709 13 47 0 -1.015906 0.200966 -5.935035 14 47 0 1.802461 -0.273812 -6.659247 15 47 0 0.682208 2.368720 -5.926443 16 47 0 3.223261 -0.613797 -9.082643 17 47 0 3.592608 -2.396585 -7.058497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401464 0.000000 3 C 2.422272 1.408421 0.000000 4 C 2.772219 2.426750 1.408384 0.000000 5 C 2.356887 2.771450 2.421552 1.401028 0.000000 6 N 1.367455 2.420751 2.810023 2.421203 1.367921 7 H 3.411827 2.171266 1.085767 2.171670 3.411436 8 H 1.084673 2.166801 3.413562 3.856503 3.325680 9 H 2.155125 1.084754 2.178539 3.421194 3.855665 10 H 3.856494 3.421238 2.178525 1.084813 2.155083 11 H 3.325927 3.855966 3.412822 2.166024 1.084893 12 Ag 3.127570 4.463453 5.005674 4.454671 3.115543 13 Ag 5.330699 6.727222 7.591512 7.260319 5.971729 14 Ag 6.019917 7.320129 7.754546 7.002917 5.642025 15 Ag 5.797740 7.096447 7.535452 6.795694 5.436635 16 Ag 8.753119 9.991455 10.282562 9.386361 8.077047 17 Ag 7.322500 8.396911 8.645684 7.865315 6.725511 6 7 8 9 10 6 N 0.000000 7 H 3.895787 0.000000 8 H 2.099742 4.321892 0.000000 9 H 3.391883 2.522289 2.492555 0.000000 10 H 3.392530 2.522909 4.940420 4.338297 0.000000 11 H 2.100527 4.321483 4.193758 4.939827 2.491842 12 Ag 2.196948 6.091215 3.133128 5.277360 5.264164 13 Ag 4.873284 8.657386 4.774422 7.260045 8.126490 14 Ag 5.058123 8.815956 5.918111 8.117310 7.600468 15 Ag 4.839555 8.596317 5.700780 7.892741 7.404699 16 Ag 7.721647 11.304594 8.703210 10.820311 9.803803 17 Ag 6.421513 9.589098 7.360228 9.178777 8.293960 11 12 13 14 15 11 H 0.000000 12 Ag 3.111913 0.000000 13 Ag 5.973941 2.882701 0.000000 14 Ag 5.213487 3.139990 2.948405 0.000000 15 Ag 5.028318 2.835330 2.753692 2.962253 0.000000 16 Ag 7.449500 5.922084 5.342454 2.829684 5.031297 17 Ag 6.264444 5.178931 5.408128 2.805386 5.697377 16 17 16 Ag 0.000000 17 Ag 2.722484 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2089239 0.0932673 0.0747823 Leave Link 202 at Sat May 24 00:57:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1443.8305513736 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 00:57:24 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= 3916 NPrTT= 24150 LenC2= 3701 LenP2D= 15614. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 00:57:42 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 00:57:47 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8831.12637541576 Leave Link 401 at Sat May 24 00:58:23 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53102438806 DIIS: error= 2.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53102438806 IErMin= 1 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.126 Goal= None Shift= 0.000 GapD= 0.126 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.27D-04 MaxDP=5.49D-03 OVMax= 9.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.27D-04 CP: 1.00D+00 E= -1122.53221748928 Delta-E= -0.001193101221 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53221748928 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 3.26D-04 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: -0.668D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=1.19D-03 DE=-1.19D-03 OVMax= 2.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.91D-05 CP: 1.00D+00 1.06D+00 E= -1122.53222014041 Delta-E= -0.000002651126 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53222014041 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 8.03D-06 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.521D-01 0.652D+00 0.400D+00 Coeff-En: 0.000D+00 0.448D+00 0.552D+00 Coeff: -0.167D-01 0.514D+00 0.503D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=1.09D-03 DE=-2.65D-06 OVMax= 2.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 1.07D+00 4.56D-01 E= -1122.53223466823 Delta-E= -0.000014527826 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53223466823 IErMin= 4 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 8.03D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.160D-01 0.161D+00 0.337D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.211D+00 0.789D+00 Coeff: -0.160D-01 0.161D+00 0.337D+00 0.518D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=4.02D-04 DE=-1.45D-05 OVMax= 8.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.22D-06 CP: 1.00D+00 1.08D+00 5.69D-01 6.60D-01 E= -1122.53223863209 Delta-E= -0.000003963861 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53223863209 IErMin= 5 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.245D-01 0.168D+00 0.324D+00 0.488D+00 Coeff: -0.392D-02 0.245D-01 0.168D+00 0.324D+00 0.488D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.35D-04 DE=-3.96D-06 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.08D+00 5.85D-01 6.73D-01 7.34D-01 E= -1122.53223880606 Delta-E= -0.000000173969 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53223880606 IErMin= 6 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04-0.975D-02 0.545D-01 0.121D+00 0.296D+00 0.538D+00 Coeff: -0.211D-04-0.975D-02 0.545D-01 0.121D+00 0.296D+00 0.538D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.44D-05 DE=-1.74D-07 OVMax= 6.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.08D+00 5.94D-01 6.80D-01 7.08D-01 CP: 6.97D-01 E= -1122.53223882822 Delta-E= -0.000000022161 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53223882822 IErMin= 7 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.859D-02 0.133D-01 0.350D-01 0.114D+00 0.299D+00 Coeff-Com: 0.547D+00 Coeff: 0.421D-03-0.859D-02 0.133D-01 0.350D-01 0.114D+00 0.299D+00 Coeff: 0.547D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=1.07D-05 DE=-2.22D-08 OVMax= 2.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.08D+00 5.95D-01 6.82D-01 7.20D-01 CP: 7.16D-01 6.92D-01 E= -1122.53223883078 Delta-E= -0.000000002556 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53223883078 IErMin= 8 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.343D-02-0.572D-03 0.232D-02 0.244D-01 0.973D-01 Coeff-Com: 0.300D+00 0.580D+00 Coeff: 0.233D-03-0.343D-02-0.572D-03 0.232D-02 0.244D-01 0.973D-01 Coeff: 0.300D+00 0.580D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.15D-06 DE=-2.56D-09 OVMax= 5.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.82D-08 CP: 1.00D+00 1.08D+00 5.95D-01 6.83D-01 7.23D-01 CP: 7.16D-01 7.18D-01 6.74D-01 E= -1122.53223883023 Delta-E= 0.000000000550 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53223883078 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 8.49D-12 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-04-0.108D-02-0.876D-03-0.580D-03 0.489D-02 0.272D-01 Coeff-Com: 0.106D+00 0.264D+00 0.601D+00 Coeff: 0.811D-04-0.108D-02-0.876D-03-0.580D-03 0.489D-02 0.272D-01 Coeff: 0.106D+00 0.264D+00 0.601D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=6.79D-07 DE= 5.50D-10 OVMax= 1.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.08D+00 5.95D-01 6.83D-01 7.24D-01 CP: 7.19D-01 7.11D-01 6.86D-01 8.50D-01 E= -1122.53223883125 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53223883125 IErMin=10 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 8.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-05-0.154D-04-0.281D-03-0.547D-03-0.993D-03-0.800D-03 Coeff-Com: 0.535D-02 0.293D-01 0.260D+00 0.708D+00 Coeff: 0.492D-05-0.154D-04-0.281D-03-0.547D-03-0.993D-03-0.800D-03 Coeff: 0.535D-02 0.293D-01 0.260D+00 0.708D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=4.18D-07 DE=-1.02D-09 OVMax= 9.37D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 1.08D+00 5.95D-01 6.83D-01 7.24D-01 CP: 7.19D-01 7.17D-01 6.86D-01 8.84D-01 7.94D-01 E= -1122.53223883116 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.53223883125 IErMin=11 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 5.17D-14 BMatP= 7.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.478D-04-0.784D-04-0.208D-03-0.692D-03-0.175D-02 Coeff-Com: -0.278D-02 0.678D-03 0.797D-01 0.318D+00 0.607D+00 Coeff: -0.186D-05 0.478D-04-0.784D-04-0.208D-03-0.692D-03-0.175D-02 Coeff: -0.278D-02 0.678D-03 0.797D-01 0.318D+00 0.607D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=9.83D-08 DE= 8.41D-11 OVMax= 2.24D-07 SCF Done: E(RB+HF-LYP) = -1122.53223883 A.U. after 11 cycles Convg = 0.2903D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708082158829D+02 PE=-5.303819605193D+03 EE= 2.166648599106D+03 Leave Link 502 at Sat May 24 01:07:32 2008, MaxMem= 62914560 cpu: 546.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3701 LenP2D= 15614. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 01:07:59 2008, MaxMem= 62914560 cpu: 25.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 01:07:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 01:10:37 2008, MaxMem= 62914560 cpu: 156.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.62672033D+00 8.38461336D-02-1.94030487D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060917 0.000033318 0.000011814 2 6 0.000199332 0.000031392 -0.000109587 3 6 -0.000183579 -0.000119772 0.000146397 4 6 -0.000059518 -0.000050638 -0.000057854 5 6 0.000130215 -0.000234874 0.000453357 6 7 0.000631595 0.000372331 -0.000569372 7 1 0.000020909 0.000004272 -0.000014879 8 1 -0.000028080 0.000062198 -0.000045843 9 1 -0.000019224 -0.000049453 -0.000002609 10 1 -0.000007969 0.000030398 0.000026746 11 1 -0.000134509 0.000067592 -0.000034729 12 47 -0.001515853 -0.000335582 -0.001837294 13 47 0.001686275 0.000401575 0.001059188 14 47 -0.000394010 0.000787419 0.000248220 15 47 -0.000051996 -0.000785434 0.000174457 16 47 -0.000155682 -0.000568795 0.001145592 17 47 -0.000056990 0.000354051 -0.000593605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837294 RMS 0.000539655 Leave Link 716 at Sat May 24 01:10:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001554019 RMS 0.000301499 Search for a local minimum. Step number 28 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 Trust test= 1.33D+00 RLast= 2.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00309 0.01208 0.01527 0.01734 Eigenvalues --- 0.01992 0.02020 0.02023 0.02042 0.02093 Eigenvalues --- 0.02106 0.02161 0.02405 0.02430 0.03424 Eigenvalues --- 0.03839 0.04447 0.06334 0.07553 0.08029 Eigenvalues --- 0.08698 0.11403 0.12378 0.15983 0.16001 Eigenvalues --- 0.16003 0.16038 0.16428 0.18848 0.21747 Eigenvalues --- 0.22090 0.22643 0.25032 0.29214 0.35286 Eigenvalues --- 0.35399 0.35405 0.35415 0.35429 0.40930 Eigenvalues --- 0.41998 0.44558 0.45833 0.51531 0.52730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.23988939D-05. Quartic linear search produced a step of 0.85014. Iteration 1 RMS(Cart)= 0.03971637 RMS(Int)= 0.00082427 Iteration 2 RMS(Cart)= 0.00058637 RMS(Int)= 0.00036352 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00036350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64838 -0.00002 -0.00005 0.00008 0.00005 2.64843 R2 2.58412 0.00001 -0.00004 0.00002 -0.00002 2.58410 R3 2.04973 0.00002 0.00003 0.00003 0.00005 2.04979 R4 2.66153 -0.00015 -0.00011 -0.00006 -0.00017 2.66136 R5 2.04989 0.00003 0.00000 0.00002 0.00002 2.04990 R6 2.66146 0.00003 0.00023 -0.00006 0.00016 2.66162 R7 2.05180 -0.00001 -0.00001 0.00000 -0.00001 2.05179 R8 2.64756 0.00001 -0.00020 0.00004 -0.00018 2.64738 R9 2.05000 0.00001 0.00001 0.00001 0.00002 2.05002 R10 2.58500 0.00006 0.00049 -0.00007 0.00041 2.58541 R11 2.05015 -0.00004 0.00004 -0.00004 -0.00001 2.05014 R12 4.15163 -0.00013 -0.00149 -0.00006 -0.00151 4.15012 R13 5.44752 -0.00155 0.01297 -0.01265 0.00003 5.44754 R14 5.93372 -0.00091 -0.09109 -0.00874 -0.09979 5.83393 R15 5.57168 -0.00036 -0.00866 -0.01021 -0.01856 5.55312 R16 5.20372 -0.00056 0.00119 -0.00097 0.00021 5.20394 R17 5.59785 -0.00042 0.02228 -0.00133 0.02100 5.61885 R18 5.34733 -0.00075 0.01672 -0.00482 0.01208 5.35941 R19 5.30141 0.00014 -0.00290 0.00184 -0.00079 5.30062 R20 9.50777 0.00015 0.06781 0.02093 0.08862 9.59639 R21 5.14475 -0.00076 -0.00364 -0.00420 -0.00823 5.13652 A1 2.12773 0.00010 0.00010 0.00005 0.00013 2.12786 A2 2.10747 -0.00001 0.00014 -0.00006 0.00008 2.10755 A3 2.04799 -0.00009 -0.00023 0.00001 -0.00022 2.04777 A4 2.07861 0.00008 0.00003 0.00010 0.00014 2.07875 A5 2.08815 -0.00004 -0.00016 -0.00001 -0.00017 2.08798 A6 2.11642 -0.00004 0.00013 -0.00009 0.00003 2.11645 A7 2.07653 -0.00011 0.00000 -0.00014 -0.00014 2.07639 A8 2.10296 0.00010 0.00000 0.00021 0.00022 2.10318 A9 2.10369 0.00001 0.00001 -0.00007 -0.00007 2.10361 A10 2.07817 0.00005 0.00001 0.00005 0.00005 2.07822 A11 2.11637 -0.00002 -0.00008 -0.00004 -0.00011 2.11626 A12 2.08864 -0.00003 0.00007 -0.00001 0.00006 2.08870 A13 2.12837 0.00006 0.00000 0.00014 0.00016 2.12852 A14 2.10652 0.00009 0.00004 0.00020 0.00024 2.10676 A15 2.04829 -0.00016 -0.00004 -0.00034 -0.00040 2.04790 A16 2.07695 -0.00019 -0.00014 -0.00019 -0.00033 2.07662 A17 2.11002 -0.00055 0.00290 -0.00174 0.00126 2.11128 A18 2.09508 0.00074 -0.00287 0.00201 -0.00096 2.09412 A19 2.56412 0.00015 0.01623 0.00121 0.01800 2.58212 A20 2.48149 -0.00047 -0.01203 -0.00165 -0.01420 2.46729 A21 1.05332 -0.00053 0.00009 0.00000 0.00056 1.05389 A22 0.96483 -0.00057 0.00906 -0.00043 0.00871 0.97354 A23 2.11303 0.00015 -0.00435 -0.00452 -0.01001 2.10301 A24 2.35982 0.00030 -0.01648 0.00214 -0.01563 2.34419 A25 2.82898 -0.00009 0.02945 0.00841 0.03804 2.86701 A26 1.41298 -0.00007 -0.01770 -0.00560 -0.02370 1.38928 A27 1.56109 -0.00003 -0.00272 -0.00194 -0.00522 1.55587 A28 3.84490 0.00006 0.02540 0.01192 0.03773 3.88264 A29 3.94619 0.00006 0.01128 0.01261 0.02607 3.97226 A30 2.98221 -0.00011 0.00293 -0.00073 0.00135 2.98356 A31 3.73875 -0.00012 -0.07432 -0.02522 -0.09886 3.63989 D1 -0.00069 0.00006 0.00016 0.00076 0.00094 0.00025 D2 3.13858 0.00006 0.00045 0.00035 0.00081 3.13939 D3 -3.13983 -0.00001 -0.00049 0.00044 -0.00005 -3.13988 D4 -0.00056 0.00000 -0.00020 0.00004 -0.00017 -0.00073 D5 0.00203 -0.00006 0.00072 -0.00153 -0.00081 0.00121 D6 -3.08857 -0.00016 0.00357 -0.00356 0.00001 -3.08856 D7 3.14124 0.00001 0.00136 -0.00122 0.00014 3.14138 D8 0.05065 -0.00010 0.00420 -0.00326 0.00096 0.05161 D9 -0.00129 -0.00001 -0.00110 0.00100 -0.00011 -0.00140 D10 3.13905 -0.00002 0.00049 -0.00130 -0.00082 3.13823 D11 -3.14052 -0.00001 -0.00139 0.00141 0.00002 -3.14051 D12 -0.00018 -0.00002 0.00019 -0.00089 -0.00070 -0.00087 D13 0.00191 -0.00004 0.00115 -0.00194 -0.00080 0.00111 D14 3.14139 -0.00004 0.00106 -0.00181 -0.00075 3.14064 D15 -3.13844 -0.00003 -0.00044 0.00036 -0.00008 -3.13852 D16 0.00104 -0.00003 -0.00053 0.00050 -0.00003 0.00101 D17 -0.00060 0.00004 -0.00027 0.00121 0.00095 0.00036 D18 3.14024 -0.00002 0.00056 -0.00052 0.00004 3.14028 D19 -3.14011 0.00004 -0.00018 0.00107 0.00090 -3.13921 D20 0.00072 -0.00002 0.00065 -0.00066 -0.00001 0.00072 D21 -0.00137 0.00000 -0.00067 0.00053 -0.00015 -0.00152 D22 3.08967 0.00007 -0.00333 0.00243 -0.00090 3.08877 D23 3.14096 0.00006 -0.00148 0.00220 0.00073 -3.14150 D24 -0.05119 0.00013 -0.00413 0.00411 -0.00001 -0.05120 D25 -0.08653 0.00000 -0.03265 -0.00125 -0.03393 -0.12047 D26 -2.08348 0.00029 -0.06034 -0.00003 -0.06021 -2.14369 D27 3.10658 -0.00008 -0.02985 -0.00324 -0.03312 3.07346 D28 1.10964 0.00021 -0.05754 -0.00202 -0.05940 1.05024 D29 2.61339 0.00039 -0.01660 0.00139 -0.01546 2.59793 D30 -2.56878 0.00043 0.01891 0.00263 0.02150 -2.54727 D31 0.20759 0.00034 0.05561 0.01461 0.07043 0.27802 D32 1.72475 0.00000 -0.02259 -0.00259 -0.02491 1.69984 D33 -1.11910 -0.00010 0.00771 0.00568 0.01301 -1.10609 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.153597 0.001800 NO RMS Displacement 0.039770 0.001200 NO Predicted change in Energy=-4.479310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 01:10:42 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352152 -0.341618 -0.815692 2 6 0 0.599700 -0.506006 0.553932 3 6 0 1.848964 -0.117993 1.075645 4 6 0 2.814070 0.422778 0.203914 5 6 0 2.503063 0.560062 -1.155145 6 7 0 1.288809 0.184706 -1.661602 7 1 0 2.063884 -0.232327 2.133763 8 1 0 -0.601098 -0.629892 -1.245564 9 1 0 -0.170929 -0.925681 1.191671 10 1 0 3.787918 0.734613 0.566158 11 1 0 3.226047 0.974416 -1.849833 12 47 0 0.833538 0.520256 -3.783677 13 47 0 -1.015753 0.181593 -5.968963 14 47 0 1.822230 -0.230591 -6.610232 15 47 0 0.620796 2.395329 -5.901705 16 47 0 3.274582 -0.612303 -9.016123 17 47 0 3.582729 -2.383219 -6.977217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401490 0.000000 3 C 2.422315 1.408332 0.000000 4 C 2.772173 2.426641 1.408467 0.000000 5 C 2.356836 2.771324 2.421575 1.400933 0.000000 6 N 1.367446 2.420856 2.810323 2.421414 1.368138 7 H 3.411929 2.171313 1.085761 2.171695 3.411404 8 H 1.084701 2.166898 3.413627 3.856484 3.325654 9 H 2.155052 1.084762 2.178483 3.421144 3.855543 10 H 3.856458 3.421113 2.178544 1.084823 2.155042 11 H 3.325758 3.855830 3.412936 2.166080 1.084890 12 Ag 3.127857 4.463490 5.005143 4.453413 3.114173 13 Ag 5.357342 6.755046 7.610707 7.268434 5.974793 14 Ag 5.979143 7.272942 7.686748 6.916880 5.553975 15 Ag 5.781918 7.077671 7.517220 6.780855 5.425953 16 Ag 8.709818 9.937417 10.203946 9.289378 7.985278 17 Ag 7.250458 8.315082 8.543171 7.748103 6.612496 6 7 8 9 10 6 N 0.000000 7 H 3.896081 0.000000 8 H 2.099620 4.322040 0.000000 9 H 3.391896 2.522433 2.492519 0.000000 10 H 3.392765 2.522826 4.940412 4.338238 0.000000 11 H 2.100467 4.321560 4.193564 4.939692 2.492031 12 Ag 2.196149 6.090667 3.134172 5.277667 5.262639 13 Ag 4.885119 8.678114 4.810504 7.294824 8.129508 14 Ag 4.994593 8.747334 5.900138 8.082421 7.503075 15 Ag 4.828206 8.576469 5.685476 7.872224 7.390662 16 Ag 7.659472 11.221860 8.683478 10.778164 9.690088 17 Ag 6.333409 9.483838 7.309610 9.107420 8.164893 11 12 13 14 15 11 H 0.000000 12 Ag 3.109681 0.000000 13 Ag 5.965624 2.882715 0.000000 14 Ag 5.107264 3.087183 2.938583 0.000000 15 Ag 5.022349 2.836759 2.753806 2.973368 0.000000 16 Ag 7.340010 5.883866 5.321883 2.836078 5.078192 17 Ag 6.139300 5.117315 5.361052 2.804967 5.724011 16 17 16 Ag 0.000000 17 Ag 2.718131 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2060023 0.0949347 0.0755065 Leave Link 202 at Sat May 24 01:10:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1447.2177529831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 01:10:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3704 LenP2D= 15648. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 01:11:02 2008, MaxMem= 62914560 cpu: 16.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 01:11:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8827.49179070109 Leave Link 401 at Sat May 24 01:11:39 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53156251433 DIIS: error= 1.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53156251433 IErMin= 1 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.97D-04 MaxDP=4.92D-03 OVMax= 6.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.97D-04 CP: 1.00D+00 E= -1122.53228479990 Delta-E= -0.000722285571 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53228479990 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.554D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.18D-05 MaxDP=9.34D-04 DE=-7.22D-04 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.94D-05 CP: 1.00D+00 1.05D+00 E= -1122.53228620822 Delta-E= -0.000001408314 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53228620822 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 5.42D-06 IDIUse=3 WtCom= 3.54D-01 WtEn= 6.46D-01 Coeff-Com: -0.474D-01 0.631D+00 0.416D+00 Coeff-En: 0.000D+00 0.460D+00 0.540D+00 Coeff: -0.168D-01 0.520D+00 0.496D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=8.43D-04 DE=-1.41D-06 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 1.07D+00 5.04D-01 E= -1122.53229612653 Delta-E= -0.000009918315 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53229612653 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 5.42D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.193D-01 0.216D+00 0.327D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: -0.193D-01 0.215D+00 0.327D+00 0.477D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.03D-06 MaxDP=3.39D-04 DE=-9.92D-06 OVMax= 6.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.07D-06 CP: 1.00D+00 1.07D+00 5.98D-01 6.67D-01 E= -1122.53229834074 Delta-E= -0.000002214210 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53229834074 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.330D-01 0.136D+00 0.289D+00 0.546D+00 Coeff: -0.437D-02 0.330D-01 0.136D+00 0.289D+00 0.546D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.11D-04 DE=-2.21D-06 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.07D+00 6.07D-01 6.84D-01 7.92D-01 E= -1122.53229843754 Delta-E= -0.000000096796 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53229843754 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03-0.864D-02 0.428D-01 0.116D+00 0.342D+00 0.508D+00 Coeff: -0.183D-03-0.864D-02 0.428D-01 0.116D+00 0.342D+00 0.508D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=3.83D-05 DE=-9.68D-08 OVMax= 5.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 1.00D+00 1.07D+00 6.13D-01 6.94D-01 7.90D-01 CP: 6.96D-01 E= -1122.53229845597 Delta-E= -0.000000018436 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53229845597 IErMin= 7 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.894D-02 0.842D-02 0.321D-01 0.129D+00 0.282D+00 Coeff-Com: 0.557D+00 Coeff: 0.411D-03-0.894D-02 0.842D-02 0.321D-01 0.129D+00 0.282D+00 Coeff: 0.557D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=9.21D-06 DE=-1.84D-08 OVMax= 1.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.07D+00 6.15D-01 6.97D-01 7.93D-01 CP: 7.01D-01 7.12D-01 E= -1122.53229845737 Delta-E= -0.000000001393 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53229845737 IErMin= 8 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.358D-02-0.704D-03 0.326D-02 0.282D-01 0.901D-01 Coeff-Com: 0.286D+00 0.596D+00 Coeff: 0.224D-03-0.358D-02-0.704D-03 0.326D-02 0.282D-01 0.901D-01 Coeff: 0.286D+00 0.596D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=2.63D-06 DE=-1.39D-09 OVMax= 4.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 1.07D+00 6.15D-01 6.98D-01 7.95D-01 CP: 7.04D-01 7.41D-01 7.40D-01 E= -1122.53229845680 Delta-E= 0.000000000567 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53229845737 IErMin= 9 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-04-0.103D-02-0.901D-03-0.674D-03 0.356D-02 0.210D-01 Coeff-Com: 0.941D-01 0.291D+00 0.593D+00 Coeff: 0.740D-04-0.103D-02-0.901D-03-0.674D-03 0.356D-02 0.210D-01 Coeff: 0.941D-01 0.291D+00 0.593D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=6.81D-07 DE= 5.67D-10 OVMax= 1.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.07D+00 6.15D-01 6.98D-01 7.97D-01 CP: 7.07D-01 7.34D-01 7.56D-01 8.09D-01 E= -1122.53229845782 Delta-E= -0.000000001024 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53229845782 IErMin=10 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 8.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-05-0.536D-04-0.298D-03-0.655D-03-0.137D-02-0.421D-03 Coeff-Com: 0.870D-02 0.500D-01 0.251D+00 0.693D+00 Coeff: 0.820D-05-0.536D-04-0.298D-03-0.655D-03-0.137D-02-0.421D-03 Coeff: 0.870D-02 0.500D-01 0.251D+00 0.693D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.97D-07 DE=-1.02D-09 OVMax= 9.13D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.76D-09 CP: 1.00D+00 1.07D+00 6.15D-01 6.98D-01 7.97D-01 CP: 7.08D-01 7.42D-01 7.58D-01 8.44D-01 7.75D-01 E= -1122.53229845724 Delta-E= 0.000000000582 Rises=F Damp=F DIIS: error= 9.22D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1122.53229845782 IErMin=11 ErrMin= 9.22D-09 ErrMax= 9.22D-09 EMaxC= 1.00D-01 BMatC= 4.52D-14 BMatP= 5.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.428D-04-0.745D-04-0.243D-03-0.843D-03-0.158D-02 Coeff-Com: -0.197D-02 0.538D-02 0.716D-01 0.311D+00 0.617D+00 Coeff: -0.107D-05 0.428D-04-0.745D-04-0.243D-03-0.843D-03-0.158D-02 Coeff: -0.197D-02 0.538D-02 0.716D-01 0.311D+00 0.617D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=7.90D-08 DE= 5.82D-10 OVMax= 1.78D-07 SCF Done: E(RB+HF-LYP) = -1122.53229846 A.U. after 11 cycles Convg = 0.2472D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708066823681D+02 PE=-5.310541313292D+03 EE= 2.169984579483D+03 Leave Link 502 at Sat May 24 01:20:48 2008, MaxMem= 62914560 cpu: 546.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3704 LenP2D= 15648. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 01:21:15 2008, MaxMem= 62914560 cpu: 26.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 01:21:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 01:23:57 2008, MaxMem= 62914560 cpu: 157.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.59030008D+00 1.14747545D-01-1.93314628D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081425 -0.000091158 -0.000085326 2 6 0.000124408 0.000011410 -0.000088118 3 6 -0.000145917 -0.000024509 0.000112446 4 6 -0.000034974 -0.000091624 -0.000024307 5 6 0.000008528 -0.000190602 0.000379079 6 7 0.000737674 0.000406907 -0.000340812 7 1 0.000016524 -0.000023237 -0.000014850 8 1 -0.000036874 0.000078564 -0.000020709 9 1 -0.000020719 -0.000033660 -0.000000751 10 1 -0.000003025 0.000013592 0.000020398 11 1 -0.000098092 0.000058607 -0.000015436 12 47 -0.001521279 -0.000079509 -0.001557491 13 47 0.001464684 0.000385283 0.001120412 14 47 -0.000277840 0.000518312 -0.000440909 15 47 0.000091253 -0.000853113 0.000197532 16 47 -0.000268886 -0.000283398 0.001139933 17 47 0.000045960 0.000198134 -0.000381092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557491 RMS 0.000492499 Leave Link 716 at Sat May 24 01:23:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001510893 RMS 0.000295994 Search for a local minimum. Step number 29 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 Trust test= 1.33D+00 RLast= 2.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00353 0.01154 0.01542 0.01707 Eigenvalues --- 0.01991 0.02020 0.02023 0.02041 0.02093 Eigenvalues --- 0.02106 0.02158 0.02346 0.02501 0.03403 Eigenvalues --- 0.03709 0.04448 0.06305 0.07012 0.07943 Eigenvalues --- 0.08727 0.11368 0.12375 0.15975 0.16001 Eigenvalues --- 0.16002 0.16035 0.16426 0.18650 0.21483 Eigenvalues --- 0.22090 0.22411 0.25035 0.27565 0.35286 Eigenvalues --- 0.35399 0.35405 0.35411 0.35427 0.40890 Eigenvalues --- 0.41986 0.44549 0.45833 0.51534 0.52736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92109260D-05. Quartic linear search produced a step of 0.35207. Iteration 1 RMS(Cart)= 0.01367185 RMS(Int)= 0.00018153 Iteration 2 RMS(Cart)= 0.00008767 RMS(Int)= 0.00015452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64843 -0.00001 0.00002 -0.00010 -0.00007 2.64836 R2 2.58410 0.00004 -0.00001 0.00015 0.00015 2.58424 R3 2.04979 0.00002 0.00002 0.00003 0.00005 2.04983 R4 2.66136 -0.00009 -0.00006 -0.00005 -0.00011 2.66125 R5 2.04990 0.00002 0.00001 0.00003 0.00003 2.04994 R6 2.66162 0.00001 0.00006 0.00004 0.00009 2.66171 R7 2.05179 -0.00001 0.00000 -0.00002 -0.00002 2.05177 R8 2.64738 0.00001 -0.00006 0.00000 -0.00007 2.64731 R9 2.05002 0.00001 0.00001 0.00001 0.00001 2.05003 R10 2.58541 -0.00002 0.00014 -0.00002 0.00012 2.58553 R11 2.05014 -0.00003 0.00000 -0.00002 -0.00002 2.05013 R12 4.15012 -0.00001 -0.00053 -0.00034 -0.00086 4.14926 R13 5.44754 -0.00151 0.00001 -0.01566 -0.01575 5.43180 R14 5.83393 -0.00050 -0.03513 0.00472 -0.03039 5.80354 R15 5.55312 -0.00022 -0.00653 -0.00663 -0.01306 5.54006 R16 5.20394 -0.00052 0.00008 -0.00133 -0.00129 5.20264 R17 5.61885 -0.00049 0.00739 -0.00592 0.00155 5.62040 R18 5.35941 -0.00095 0.00425 -0.00638 -0.00202 5.35739 R19 5.30062 0.00018 -0.00028 0.00237 0.00218 5.30280 R20 9.59639 0.00013 0.03120 0.00062 0.03175 9.62814 R21 5.13652 -0.00052 -0.00290 -0.00333 -0.00636 5.13016 A1 2.12786 0.00006 0.00005 0.00012 0.00016 2.12802 A2 2.10755 -0.00002 0.00003 -0.00012 -0.00008 2.10746 A3 2.04777 -0.00004 -0.00008 0.00000 -0.00007 2.04770 A4 2.07875 0.00005 0.00005 0.00003 0.00008 2.07883 A5 2.08798 -0.00002 -0.00006 -0.00003 -0.00009 2.08789 A6 2.11645 -0.00003 0.00001 0.00001 0.00001 2.11646 A7 2.07639 -0.00008 -0.00005 -0.00010 -0.00015 2.07624 A8 2.10318 0.00007 0.00008 0.00012 0.00019 2.10338 A9 2.10361 0.00000 -0.00003 -0.00001 -0.00004 2.10357 A10 2.07822 0.00003 0.00002 0.00009 0.00011 2.07833 A11 2.11626 -0.00001 -0.00004 0.00001 -0.00002 2.11624 A12 2.08870 -0.00003 0.00002 -0.00011 -0.00009 2.08862 A13 2.12852 0.00006 0.00006 0.00002 0.00008 2.12861 A14 2.10676 0.00006 0.00008 0.00018 0.00026 2.10702 A15 2.04790 -0.00012 -0.00014 -0.00020 -0.00034 2.04755 A16 2.07662 -0.00013 -0.00012 -0.00015 -0.00027 2.07635 A17 2.11128 -0.00057 0.00044 -0.00206 -0.00158 2.10970 A18 2.09412 0.00070 -0.00034 0.00240 0.00201 2.09613 A19 2.58212 0.00017 0.00634 -0.00033 0.00617 2.58829 A20 2.46729 -0.00046 -0.00500 -0.00114 -0.00629 2.46100 A21 1.05389 -0.00064 0.00020 0.00095 0.00125 1.05514 A22 0.97354 -0.00070 0.00307 -0.00087 0.00221 0.97575 A23 2.10301 0.00006 -0.00353 -0.00216 -0.00604 2.09697 A24 2.34419 0.00044 -0.00550 0.00285 -0.00319 2.34101 A25 2.86701 -0.00025 0.01339 0.00035 0.01368 2.88070 A26 1.38928 -0.00002 -0.00834 -0.00124 -0.00972 1.37955 A27 1.55587 -0.00008 -0.00184 -0.00050 -0.00249 1.55338 A28 3.88264 0.00003 0.01328 0.00312 0.01660 3.89923 A29 3.97226 0.00011 0.00918 0.00503 0.01531 3.98757 A30 2.98356 -0.00020 0.00048 0.00036 0.00050 2.98407 A31 3.63989 0.00009 -0.03481 -0.00973 -0.04432 3.59557 D1 0.00025 0.00004 0.00033 -0.00010 0.00023 0.00048 D2 3.13939 0.00004 0.00029 0.00015 0.00044 3.13983 D3 -3.13988 0.00000 -0.00002 0.00047 0.00045 -3.13942 D4 -0.00073 0.00001 -0.00006 0.00072 0.00066 -0.00007 D5 0.00121 -0.00003 -0.00029 0.00036 0.00007 0.00128 D6 -3.08856 -0.00015 0.00000 -0.00373 -0.00372 -3.09228 D7 3.14138 0.00000 0.00005 -0.00020 -0.00015 3.14124 D8 0.05161 -0.00011 0.00034 -0.00428 -0.00393 0.04768 D9 -0.00140 -0.00001 -0.00004 -0.00048 -0.00052 -0.00192 D10 3.13823 0.00000 -0.00029 0.00094 0.00065 3.13888 D11 -3.14051 -0.00002 0.00001 -0.00073 -0.00073 -3.14123 D12 -0.00087 -0.00001 -0.00025 0.00069 0.00044 -0.00044 D13 0.00111 -0.00002 -0.00028 0.00079 0.00051 0.00162 D14 3.14064 -0.00002 -0.00026 0.00044 0.00017 3.14082 D15 -3.13852 -0.00003 -0.00003 -0.00062 -0.00066 -3.13917 D16 0.00101 -0.00003 -0.00001 -0.00098 -0.00099 0.00002 D17 0.00036 0.00002 0.00033 -0.00056 -0.00021 0.00014 D18 3.14028 -0.00002 0.00001 -0.00041 -0.00040 3.13988 D19 -3.13921 0.00003 0.00032 -0.00021 0.00012 -3.13909 D20 0.00072 -0.00001 0.00000 -0.00006 -0.00007 0.00065 D21 -0.00152 0.00000 -0.00005 -0.00002 -0.00008 -0.00160 D22 3.08877 0.00008 -0.00032 0.00389 0.00357 3.09235 D23 -3.14150 0.00004 0.00026 -0.00016 0.00010 -3.14140 D24 -0.05120 0.00012 0.00000 0.00375 0.00375 -0.04745 D25 -0.12047 0.00002 -0.01195 0.00584 -0.00610 -0.12657 D26 -2.14369 0.00033 -0.02120 0.01064 -0.01050 -2.15419 D27 3.07346 -0.00007 -0.01166 0.00179 -0.00987 3.06359 D28 1.05024 0.00024 -0.02091 0.00659 -0.01427 1.03598 D29 2.59793 0.00041 -0.00544 0.00579 0.00032 2.59825 D30 -2.54727 0.00050 0.00757 0.00086 0.00843 -2.53885 D31 0.27802 0.00030 0.02480 0.00228 0.02717 0.30518 D32 1.69984 0.00003 -0.00877 0.00185 -0.00686 1.69298 D33 -1.10609 -0.00015 0.00458 0.00121 0.00570 -1.10040 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.064556 0.001800 NO RMS Displacement 0.013692 0.001200 NO Predicted change in Energy=-2.588243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 01:24:02 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351964 -0.341287 -0.820200 2 6 0 0.603309 -0.510217 0.548138 3 6 0 1.853473 -0.122793 1.067975 4 6 0 2.815903 0.421455 0.195368 5 6 0 2.501195 0.563205 -1.162340 6 7 0 1.285846 0.188732 -1.666995 7 1 0 2.071648 -0.241119 2.124976 8 1 0 -0.602329 -0.628683 -1.248404 9 1 0 -0.165196 -0.933117 1.186340 10 1 0 3.790476 0.732875 0.556039 11 1 0 3.221782 0.980607 -1.857679 12 47 0 0.823485 0.523374 -3.787209 13 47 0 -1.010211 0.180526 -5.974008 14 47 0 1.827874 -0.213368 -6.594356 15 47 0 0.607213 2.407039 -5.894902 16 47 0 3.285905 -0.626394 -8.990359 17 47 0 3.568363 -2.386712 -6.943055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401450 0.000000 3 C 2.422287 1.408275 0.000000 4 C 2.772030 2.426527 1.408517 0.000000 5 C 2.356769 2.771271 2.421660 1.400894 0.000000 6 N 1.367523 2.420993 2.810571 2.421494 1.368203 7 H 3.411951 2.171370 1.085750 2.171706 3.411436 8 H 1.084725 2.166832 3.413575 3.856368 3.325637 9 H 2.154976 1.084779 2.178453 3.421088 3.855505 10 H 3.856323 3.421019 2.178583 1.084831 2.154961 11 H 3.325601 3.855764 3.413094 2.166193 1.084881 12 Ag 3.126198 4.462290 5.005119 4.454328 3.115483 13 Ag 5.356262 6.754182 7.608036 7.263498 5.968967 14 Ag 5.961169 7.252786 7.662908 6.890540 5.528401 15 Ag 5.776768 7.072706 7.512315 6.775858 5.420705 16 Ag 8.685665 9.909225 10.172293 9.257239 7.956682 17 Ag 7.212374 8.272288 8.499575 7.707729 6.577045 6 7 8 9 10 6 N 0.000000 7 H 3.896319 0.000000 8 H 2.099664 4.322042 0.000000 9 H 3.391989 2.522572 2.492337 0.000000 10 H 3.392807 2.522815 4.940302 4.338219 0.000000 11 H 2.100303 4.321685 4.193430 4.939637 2.492151 12 Ag 2.195694 6.090673 3.131408 5.275893 5.264098 13 Ag 4.880810 8.675782 4.811707 7.295536 8.123620 14 Ag 4.973365 8.722783 5.887068 8.064093 7.474979 15 Ag 4.822513 8.571800 5.680541 7.867481 7.385840 16 Ag 7.635202 11.188097 8.663500 10.750320 9.655874 17 Ag 6.299174 9.437844 7.274228 9.063083 8.125119 11 12 13 14 15 11 H 0.000000 12 Ag 3.111909 0.000000 13 Ag 5.957689 2.874383 0.000000 14 Ag 5.079828 3.071100 2.931674 0.000000 15 Ag 5.016956 2.835020 2.753121 2.974185 0.000000 16 Ag 7.311749 5.870114 5.310941 2.835009 5.094993 17 Ag 6.109010 5.095323 5.337893 2.806121 5.731237 16 17 16 Ag 0.000000 17 Ag 2.714766 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2052651 0.0956066 0.0758338 Leave Link 202 at Sat May 24 01:24:04 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1449.1164516060 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 01:24:05 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= 3916 NPrTT= 24150 LenC2= 3705 LenP2D= 15660. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 01:24:23 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 01:24:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8825.28782408995 Leave Link 401 at Sat May 24 01:24:59 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53227368199 DIIS: error= 4.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53227368199 IErMin= 1 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=2.06D-03 OVMax= 2.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 E= -1122.53233876789 Delta-E= -0.000065085895 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53233876789 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 7.56D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.103D+01 Coeff: -0.264D-01 0.103D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.64D-04 DE=-6.51D-05 OVMax= 5.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.05D+00 E= -1122.53233943915 Delta-E= -0.000000671262 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53233943915 IErMin= 3 ErrMin= 4.81D-05 ErrMax= 4.81D-05 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 7.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.539D+00 0.501D+00 Coeff: -0.398D-01 0.539D+00 0.501D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=1.30D-04 DE=-6.71D-07 OVMax= 2.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 1.06D+00 7.29D-01 E= -1122.53234022897 Delta-E= -0.000000789822 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53234022897 IErMin= 4 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 7.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.221D+00 0.263D+00 0.534D+00 Coeff: -0.190D-01 0.221D+00 0.263D+00 0.534D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=9.03D-05 DE=-7.90D-07 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.06D+00 7.25D-01 7.50D-01 E= -1122.53234027064 Delta-E= -0.000000041674 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53234027064 IErMin= 5 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.327D-01 0.727D-01 0.383D+00 0.516D+00 Coeff: -0.432D-02 0.327D-01 0.727D-01 0.383D+00 0.516D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=4.38D-05 DE=-4.17D-08 OVMax= 5.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 1.00D+00 1.06D+00 7.20D-01 7.96D-01 7.89D-01 E= -1122.53234029018 Delta-E= -0.000000019533 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53234029018 IErMin= 6 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04-0.743D-02 0.472D-02 0.116D+00 0.236D+00 0.651D+00 Coeff: -0.527D-04-0.743D-02 0.472D-02 0.116D+00 0.236D+00 0.651D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=7.68D-06 DE=-1.95D-08 OVMax= 1.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.06D+00 7.30D-01 8.18D-01 7.70D-01 CP: 7.33D-01 E= -1122.53234029117 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53234029117 IErMin= 7 ErrMin= 4.65D-07 ErrMax= 4.65D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.784D-02-0.421D-02 0.332D-01 0.907D-01 0.375D+00 Coeff-Com: 0.513D+00 Coeff: 0.392D-03-0.784D-02-0.421D-02 0.332D-01 0.907D-01 0.375D+00 Coeff: 0.513D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.41D-08 MaxDP=2.11D-06 DE=-9.91D-10 OVMax= 3.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 1.00D+00 1.06D+00 7.31D-01 8.19D-01 7.81D-01 CP: 7.55D-01 7.02D-01 E= -1122.53234029094 Delta-E= 0.000000000226 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53234029117 IErMin= 8 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.273D-02-0.230D-02 0.364D-02 0.177D-01 0.110D+00 Coeff-Com: 0.211D+00 0.662D+00 Coeff: 0.168D-03-0.273D-02-0.230D-02 0.364D-02 0.177D-01 0.110D+00 Coeff: 0.211D+00 0.662D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=4.61D-07 DE= 2.26D-10 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.06D+00 7.31D-01 8.20D-01 7.83D-01 CP: 7.62D-01 6.95D-01 7.98D-01 E= -1122.53234029107 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53234029117 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 4.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-04-0.784D-03-0.854D-03-0.976D-03 0.169D-02 0.261D-01 Coeff-Com: 0.641D-01 0.343D+00 0.568D+00 Coeff: 0.568D-04-0.784D-03-0.854D-03-0.976D-03 0.169D-02 0.261D-01 Coeff: 0.641D-01 0.343D+00 0.568D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=2.86D-07 DE=-1.24D-10 OVMax= 5.59D-07 SCF Done: E(RB+HF-LYP) = -1122.53234029 A.U. after 9 cycles Convg = 0.7437D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708059920335D+02 PE=-5.314301782405D+03 EE= 2.171846998474D+03 Leave Link 502 at Sat May 24 01:32:33 2008, MaxMem= 62914560 cpu: 451.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3705 LenP2D= 15660. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 01:33:01 2008, MaxMem= 62914560 cpu: 26.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 01:33:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 01:35:40 2008, MaxMem= 62914560 cpu: 157.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57872383D+00 1.17841367D-01-1.92991130D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090725 -0.000063423 -0.000117806 2 6 0.000062105 0.000000895 -0.000049567 3 6 -0.000041377 -0.000099053 0.000042361 4 6 -0.000044668 -0.000032422 0.000027954 5 6 -0.000056322 -0.000173519 0.000246884 6 7 0.000702649 0.000279175 -0.000173095 7 1 -0.000006509 0.000009055 -0.000000990 8 1 -0.000029301 0.000067462 -0.000011437 9 1 -0.000019926 -0.000008301 0.000000354 10 1 -0.000005732 0.000007827 0.000021694 11 1 -0.000070365 0.000059578 0.000003490 12 47 -0.001260436 0.000023142 -0.001132855 13 47 0.001048392 0.000314774 0.000908958 14 47 -0.000142435 0.000273899 -0.000596561 15 47 0.000129585 -0.000660556 0.000133382 16 47 -0.000250229 -0.000087248 0.000892051 17 47 0.000075295 0.000088714 -0.000194816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260436 RMS 0.000383412 Leave Link 716 at Sat May 24 01:35:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001175153 RMS 0.000235534 Search for a local minimum. Step number 30 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 Trust test= 1.62D+00 RLast= 8.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00396 0.01139 0.01383 0.01543 Eigenvalues --- 0.01983 0.02005 0.02022 0.02026 0.02068 Eigenvalues --- 0.02099 0.02107 0.02171 0.02550 0.03307 Eigenvalues --- 0.03511 0.04104 0.05370 0.06423 0.07789 Eigenvalues --- 0.08769 0.11112 0.12482 0.15973 0.15999 Eigenvalues --- 0.16002 0.16031 0.16425 0.18601 0.20387 Eigenvalues --- 0.22009 0.22103 0.22408 0.25050 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40877 Eigenvalues --- 0.41981 0.44551 0.45831 0.51535 0.52731 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45823033D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02959990 RMS(Int)= 0.00051089 Iteration 2 RMS(Cart)= 0.00040343 RMS(Int)= 0.00027425 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 0.00001 -0.00015 0.00002 -0.00014 2.64821 R2 2.58424 0.00003 0.00029 0.00004 0.00033 2.58457 R3 2.04983 0.00001 0.00009 -0.00001 0.00008 2.04991 R4 2.66125 -0.00005 -0.00022 0.00002 -0.00020 2.66105 R5 2.04994 0.00001 0.00007 -0.00001 0.00006 2.05000 R6 2.66171 -0.00002 0.00019 -0.00012 0.00008 2.66179 R7 2.05177 0.00000 -0.00004 0.00001 -0.00003 2.05174 R8 2.64731 0.00003 -0.00015 0.00020 0.00007 2.64737 R9 2.05003 0.00001 0.00003 0.00000 0.00003 2.05006 R10 2.58553 -0.00007 0.00025 -0.00031 -0.00006 2.58547 R11 2.05013 -0.00002 -0.00003 -0.00003 -0.00007 2.05006 R12 4.14926 0.00006 -0.00172 0.00091 -0.00079 4.14847 R13 5.43180 -0.00118 -0.03149 -0.01257 -0.04437 5.38743 R14 5.80354 -0.00026 -0.06079 0.02698 -0.03370 5.76984 R15 5.54006 -0.00008 -0.02611 0.00047 -0.02536 5.51470 R16 5.20264 -0.00039 -0.00259 -0.00033 -0.00303 5.19962 R17 5.62040 -0.00037 0.00309 -0.00884 -0.00559 5.61481 R18 5.35739 -0.00081 -0.00404 -0.01101 -0.01482 5.34257 R19 5.30280 0.00015 0.00436 0.00355 0.00806 5.31086 R20 9.62814 0.00007 0.06350 -0.01393 0.04938 9.67752 R21 5.13016 -0.00029 -0.01272 0.00084 -0.01210 5.11806 A1 2.12802 0.00003 0.00031 0.00004 0.00037 2.12839 A2 2.10746 -0.00001 -0.00017 -0.00009 -0.00026 2.10720 A3 2.04770 -0.00002 -0.00014 0.00004 -0.00011 2.04759 A4 2.07883 0.00003 0.00016 -0.00005 0.00010 2.07892 A5 2.08789 0.00000 -0.00018 0.00010 -0.00008 2.08781 A6 2.11646 -0.00002 0.00002 -0.00005 -0.00002 2.11644 A7 2.07624 -0.00005 -0.00030 -0.00002 -0.00033 2.07591 A8 2.10338 0.00005 0.00039 0.00000 0.00039 2.10377 A9 2.10357 0.00000 -0.00008 0.00002 -0.00006 2.10351 A10 2.07833 0.00002 0.00021 0.00005 0.00027 2.07859 A11 2.11624 -0.00001 -0.00004 -0.00005 -0.00010 2.11615 A12 2.08862 -0.00002 -0.00017 0.00000 -0.00017 2.08844 A13 2.12861 0.00005 0.00017 -0.00004 0.00013 2.12873 A14 2.10702 0.00004 0.00051 0.00001 0.00053 2.10755 A15 2.04755 -0.00008 -0.00068 0.00002 -0.00066 2.04690 A16 2.07635 -0.00008 -0.00055 0.00003 -0.00053 2.07582 A17 2.10970 -0.00050 -0.00315 -0.00255 -0.00578 2.10392 A18 2.09613 0.00058 0.00402 0.00258 0.00665 2.10278 A19 2.58829 0.00017 0.01234 -0.00361 0.00868 2.59697 A20 2.46100 -0.00040 -0.01258 0.00118 -0.01141 2.44960 A21 1.05514 -0.00049 0.00251 0.00157 0.00418 1.05932 A22 0.97575 -0.00055 0.00441 -0.00181 0.00262 0.97837 A23 2.09697 -0.00002 -0.01208 -0.00264 -0.01542 2.08156 A24 2.34101 0.00041 -0.00637 0.00816 0.00050 2.34151 A25 2.88070 -0.00028 0.02736 -0.00566 0.02102 2.90171 A26 1.37955 0.00003 -0.01945 0.00403 -0.01577 1.36378 A27 1.55338 -0.00007 -0.00499 0.00057 -0.00465 1.54872 A28 3.89923 -0.00001 0.03319 -0.00209 0.03177 3.93100 A29 3.98757 0.00008 0.03063 0.00320 0.03249 4.02007 A30 2.98407 -0.00020 0.00101 -0.00196 -0.00183 2.98224 A31 3.59557 0.00011 -0.08864 0.00605 -0.08230 3.51326 D1 0.00048 0.00003 0.00047 0.00044 0.00090 0.00138 D2 3.13983 0.00003 0.00088 -0.00036 0.00051 3.14034 D3 -3.13942 0.00000 0.00091 0.00047 0.00139 -3.13803 D4 -0.00007 0.00000 0.00132 -0.00033 0.00100 0.00093 D5 0.00128 -0.00004 0.00014 -0.00187 -0.00173 -0.00045 D6 -3.09228 -0.00011 -0.00744 -0.00339 -0.01080 -3.10308 D7 3.14124 -0.00001 -0.00029 -0.00190 -0.00221 3.13903 D8 0.04768 -0.00008 -0.00787 -0.00342 -0.01127 0.03641 D9 -0.00192 0.00001 -0.00104 0.00192 0.00089 -0.00103 D10 3.13888 -0.00002 0.00129 -0.00192 -0.00063 3.13825 D11 -3.14123 0.00001 -0.00145 0.00273 0.00128 -3.13995 D12 -0.00044 -0.00002 0.00088 -0.00111 -0.00023 -0.00067 D13 0.00162 -0.00004 0.00102 -0.00281 -0.00180 -0.00017 D14 3.14082 -0.00004 0.00035 -0.00237 -0.00201 3.13880 D15 -3.13917 -0.00001 -0.00131 0.00103 -0.00028 -3.13945 D16 0.00002 -0.00001 -0.00198 0.00148 -0.00050 -0.00048 D17 0.00014 0.00003 -0.00043 0.00142 0.00099 0.00114 D18 3.13988 -0.00002 -0.00079 -0.00035 -0.00112 3.13876 D19 -3.13909 0.00003 0.00023 0.00099 0.00121 -3.13788 D20 0.00065 -0.00002 -0.00013 -0.00078 -0.00091 -0.00026 D21 -0.00160 0.00001 -0.00016 0.00092 0.00077 -0.00083 D22 3.09235 0.00005 0.00714 0.00228 0.00948 3.10182 D23 -3.14140 0.00005 0.00020 0.00264 0.00282 -3.13858 D24 -0.04745 0.00009 0.00750 0.00400 0.01152 -0.03593 D25 -0.12657 0.00002 -0.01220 0.01288 0.00060 -0.12597 D26 -2.15419 0.00027 -0.02101 0.02300 0.00200 -2.15219 D27 3.06359 -0.00004 -0.01973 0.01141 -0.00840 3.05519 D28 1.03598 0.00021 -0.02853 0.02154 -0.00700 1.02898 D29 2.59825 0.00038 0.00064 0.01002 0.01059 2.60885 D30 -2.53885 0.00043 0.01686 -0.00360 0.01308 -2.52576 D31 0.30518 0.00022 0.05433 -0.00905 0.04545 0.35063 D32 1.69298 0.00001 -0.01372 0.00504 -0.00853 1.68445 D33 -1.10040 -0.00012 0.01139 0.00142 0.01289 -1.08751 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.116310 0.001800 NO RMS Displacement 0.029787 0.001200 NO Predicted change in Energy=-4.082834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 01:35:45 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357796 -0.345772 -0.833963 2 6 0 0.613609 -0.531206 0.531330 3 6 0 1.860674 -0.138385 1.054263 4 6 0 2.815152 0.428789 0.187476 5 6 0 2.496719 0.585240 -1.167783 6 7 0 1.284688 0.204611 -1.675715 7 1 0 2.082256 -0.268560 2.109146 8 1 0 -0.594979 -0.635821 -1.263857 9 1 0 -0.149459 -0.970497 1.165021 10 1 0 3.786575 0.746875 0.550862 11 1 0 3.210546 1.021266 -1.858596 12 47 0 0.809310 0.540391 -3.792433 13 47 0 -0.995738 0.191416 -5.971348 14 47 0 1.834460 -0.183944 -6.575750 15 47 0 0.600914 2.430844 -5.890594 16 47 0 3.294056 -0.672363 -8.947226 17 47 0 3.524124 -2.408763 -6.881506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401375 0.000000 3 C 2.422199 1.408168 0.000000 4 C 2.771620 2.426235 1.408558 0.000000 5 C 2.356526 2.771199 2.421917 1.400930 0.000000 6 N 1.367698 2.421327 2.811083 2.421582 1.368172 7 H 3.411981 2.171500 1.085736 2.171692 3.411601 8 H 1.084766 2.166640 3.413408 3.856002 3.325480 9 H 2.154884 1.084811 2.178374 3.420894 3.855458 10 H 3.855923 3.420758 2.178576 1.084846 2.154900 11 H 3.325184 3.855645 3.413458 2.166513 1.084845 12 Ag 3.121169 4.458872 5.005653 4.458198 3.120600 13 Ag 5.339789 6.737730 7.591250 7.246402 5.952024 14 Ag 5.930838 7.219533 7.630194 6.861372 5.502393 15 Ag 5.773926 7.072129 7.511257 6.771559 5.413435 16 Ag 8.634427 9.851281 10.117782 9.213287 7.920671 17 Ag 7.131224 8.182082 8.420103 7.650154 6.531941 6 7 8 9 10 6 N 0.000000 7 H 3.896817 0.000000 8 H 2.099786 4.321993 0.000000 9 H 3.392262 2.522824 2.491977 0.000000 10 H 3.392806 2.522709 4.939946 4.338078 0.000000 11 H 2.099834 4.321998 4.193051 4.939536 2.492506 12 Ag 2.195273 6.091258 3.122370 5.270519 5.269814 13 Ag 4.863432 8.659100 4.796394 7.279698 8.106680 14 Ag 4.946066 8.688842 5.858547 8.029579 7.447534 15 Ag 4.815482 8.571873 5.678141 7.868538 7.380822 16 Ag 7.594835 11.129909 8.611625 10.686638 9.616157 17 Ag 6.240598 9.353678 7.188068 8.961609 8.078801 11 12 13 14 15 11 H 0.000000 12 Ag 3.120400 0.000000 13 Ag 5.941061 2.850904 0.000000 14 Ag 5.059416 3.053268 2.918255 0.000000 15 Ag 5.005407 2.831876 2.751519 2.971227 0.000000 16 Ag 7.288623 5.849498 5.291908 2.827167 5.121124 17 Ag 6.090408 5.060643 5.293248 2.810387 5.740111 16 17 16 Ag 0.000000 17 Ag 2.708360 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2042674 0.0967462 0.0764182 Leave Link 202 at Sat May 24 01:35:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.6578782042 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 01:35:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 01:36:06 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 01:36:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.06290093246 Leave Link 401 at Sat May 24 01:36:43 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53175691036 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53175691036 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.39D-04 MaxDP=4.58D-03 OVMax= 7.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-04 CP: 1.00D+00 E= -1122.53237127709 Delta-E= -0.000614366734 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53237127709 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.654D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.653D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=6.55D-04 DE=-6.14D-04 OVMax= 1.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 1.06D+00 E= -1122.53237840284 Delta-E= -0.000007125750 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53237840284 IErMin= 3 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.493D-01 0.552D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.551D+00 0.498D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=4.90D-04 DE=-7.13D-06 OVMax= 9.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.07D+00 7.22D-01 E= -1122.53238305108 Delta-E= -0.000004648241 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53238305108 IErMin= 4 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.163D+00 0.240D+00 0.614D+00 Coeff: -0.167D-01 0.163D+00 0.240D+00 0.614D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.91D-04 DE=-4.65D-06 OVMax= 4.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.12D-06 CP: 1.00D+00 1.08D+00 7.35D-01 7.09D-01 E= -1122.53238337217 Delta-E= -0.000000321087 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53238337217 IErMin= 5 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.179D-01 0.723D-01 0.370D+00 0.543D+00 Coeff: -0.299D-02 0.179D-01 0.723D-01 0.370D+00 0.543D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=6.66D-05 DE=-3.21D-07 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.08D+00 7.29D-01 7.78D-01 7.69D-01 E= -1122.53238345742 Delta-E= -0.000000085253 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53238345742 IErMin= 6 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 7.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.877D-02 0.263D-02 0.763D-01 0.208D+00 0.721D+00 Coeff: 0.439D-03-0.877D-02 0.263D-02 0.763D-01 0.208D+00 0.721D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=1.23D-05 DE=-8.53D-08 OVMax= 3.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 1.08D+00 7.38D-01 7.90D-01 7.60D-01 CP: 7.35D-01 E= -1122.53238346038 Delta-E= -0.000000002956 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53238346038 IErMin= 7 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.653D-02-0.268D-02 0.239D-01 0.910D-01 0.431D+00 Coeff-Com: 0.463D+00 Coeff: 0.443D-03-0.653D-02-0.268D-02 0.239D-01 0.910D-01 0.431D+00 Coeff: 0.463D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=6.24D-06 DE=-2.96D-09 OVMax= 9.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.08D+00 7.38D-01 7.89D-01 7.68D-01 CP: 7.61D-01 6.34D-01 E= -1122.53238346111 Delta-E= -0.000000000738 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53238346111 IErMin= 8 ErrMin= 8.12D-07 ErrMax= 8.12D-07 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 5.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.260D-02-0.199D-02 0.299D-02 0.236D-01 0.154D+00 Coeff-Com: 0.255D+00 0.569D+00 Coeff: 0.194D-03-0.260D-02-0.199D-02 0.299D-02 0.236D-01 0.154D+00 Coeff: 0.255D+00 0.569D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=2.32D-06 DE=-7.38D-10 OVMax= 3.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.08D+00 7.38D-01 7.90D-01 7.71D-01 CP: 7.72D-01 6.14D-01 7.10D-01 E= -1122.53238346044 Delta-E= 0.000000000673 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53238346111 IErMin= 9 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.106D-02-0.108D-02-0.620D-03 0.612D-02 0.578D-01 Coeff-Com: 0.121D+00 0.380D+00 0.437D+00 Coeff: 0.859D-04-0.106D-02-0.108D-02-0.620D-03 0.612D-02 0.578D-01 Coeff: 0.121D+00 0.380D+00 0.437D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=9.86D-07 DE= 6.73D-10 OVMax= 1.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.08D+00 7.38D-01 7.90D-01 7.72D-01 CP: 7.73D-01 6.24D-01 7.24D-01 7.31D-01 E= -1122.53238346175 Delta-E= -0.000000001313 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53238346175 IErMin=10 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-05-0.779D-04-0.161D-03-0.642D-03-0.737D-03 0.186D-02 Coeff-Com: 0.163D-01 0.793D-01 0.183D+00 0.721D+00 Coeff: 0.906D-05-0.779D-04-0.161D-03-0.642D-03-0.737D-03 0.186D-02 Coeff: 0.163D-01 0.793D-01 0.183D+00 0.721D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=1.32D-07 DE=-1.31D-09 OVMax= 3.94D-07 SCF Done: E(RB+HF-LYP) = -1122.53238346 A.U. after 10 cycles Convg = 0.6492D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708051826214D+02 PE=-5.321310905067D+03 EE= 2.175315460780D+03 Leave Link 502 at Sat May 24 01:45:07 2008, MaxMem= 62914560 cpu: 502.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 01:45:35 2008, MaxMem= 62914560 cpu: 27.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 01:45:36 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 Sat May 24 01:48:16 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56152773D+00 1.12156202D-01-1.92406888D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061608 -0.000098994 -0.000100881 2 6 -0.000066104 -0.000029544 -0.000006161 3 6 0.000035971 0.000053916 -0.000021835 4 6 0.000003050 -0.000038728 0.000049763 5 6 -0.000146391 -0.000012268 0.000020954 6 7 0.000442863 0.000025086 0.000094050 7 1 -0.000014224 -0.000023447 0.000002294 8 1 -0.000013400 0.000020448 0.000004434 9 1 -0.000011351 0.000008443 -0.000006424 10 1 -0.000001654 -0.000016729 0.000009254 11 1 0.000016049 0.000001366 0.000022931 12 47 -0.000427738 0.000253472 -0.000100786 13 47 -0.000016401 0.000146174 0.000220133 14 47 0.000107559 -0.000287693 -0.000554785 15 47 0.000151288 -0.000194485 0.000022648 16 47 -0.000083588 0.000259297 0.000171444 17 47 0.000085679 -0.000066314 0.000172968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554785 RMS 0.000153660 Leave Link 716 at Sat May 24 01:48:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303303 RMS 0.000102753 Search for a local minimum. Step number 31 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 Trust test= 1.06D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00249 0.00411 0.01109 0.01252 0.01541 Eigenvalues --- 0.01929 0.01994 0.02021 0.02024 0.02058 Eigenvalues --- 0.02095 0.02108 0.02167 0.02531 0.03241 Eigenvalues --- 0.03571 0.03942 0.05233 0.06411 0.07762 Eigenvalues --- 0.08863 0.11062 0.12519 0.15968 0.15999 Eigenvalues --- 0.16002 0.16030 0.16427 0.18582 0.19323 Eigenvalues --- 0.21801 0.22095 0.22389 0.25057 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40856 Eigenvalues --- 0.41986 0.44556 0.45829 0.51531 0.52724 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58267806D-05. Quartic linear search produced a step of -0.13096. Iteration 1 RMS(Cart)= 0.01748732 RMS(Int)= 0.00047485 Iteration 2 RMS(Cart)= 0.00015852 RMS(Int)= 0.00046549 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64821 -0.00001 0.00002 -0.00017 -0.00018 2.64803 R2 2.58457 0.00004 -0.00004 0.00022 0.00016 2.58474 R3 2.04991 0.00000 -0.00001 0.00003 0.00002 2.04993 R4 2.66105 0.00004 0.00003 0.00004 0.00005 2.66110 R5 2.05000 0.00000 -0.00001 0.00001 0.00001 2.05000 R6 2.66179 -0.00003 -0.00001 -0.00001 0.00000 2.66179 R7 2.05174 0.00000 0.00000 -0.00002 -0.00001 2.05173 R8 2.64737 0.00002 -0.00001 0.00000 0.00003 2.64740 R9 2.05006 0.00000 0.00000 0.00001 0.00000 2.05006 R10 2.58547 -0.00009 0.00001 -0.00004 -0.00002 2.58545 R11 2.05006 0.00000 0.00001 -0.00001 0.00000 2.05006 R12 4.14847 0.00012 0.00010 -0.00062 -0.00052 4.14795 R13 5.38743 -0.00022 0.00581 -0.01182 -0.00616 5.38127 R14 5.76984 0.00013 0.00441 0.03041 0.03492 5.80476 R15 5.51470 0.00021 0.00332 0.00480 0.00815 5.52285 R16 5.19962 -0.00008 0.00040 -0.00126 -0.00074 5.19888 R17 5.61481 -0.00009 0.00073 -0.01277 -0.01220 5.60261 R18 5.34257 -0.00030 0.00194 -0.00848 -0.00663 5.33594 R19 5.31086 0.00002 -0.00106 0.00111 0.00007 5.31094 R20 9.67752 -0.00003 -0.00647 -0.04262 -0.04903 9.62849 R21 5.11806 0.00017 0.00159 0.00103 0.00264 5.12070 A1 2.12839 -0.00001 -0.00005 0.00013 0.00012 2.12850 A2 2.10720 -0.00001 0.00003 -0.00007 -0.00004 2.10716 A3 2.04759 0.00002 0.00001 -0.00007 -0.00008 2.04752 A4 2.07892 -0.00002 -0.00001 -0.00002 -0.00004 2.07888 A5 2.08781 0.00002 0.00001 -0.00003 -0.00002 2.08779 A6 2.11644 0.00001 0.00000 0.00004 0.00006 2.11651 A7 2.07591 0.00001 0.00004 -0.00007 -0.00003 2.07588 A8 2.10377 -0.00001 -0.00005 0.00003 -0.00004 2.10373 A9 2.10351 0.00000 0.00001 0.00004 0.00006 2.10357 A10 2.07859 0.00000 -0.00003 0.00009 0.00007 2.07866 A11 2.11615 0.00000 0.00001 0.00002 0.00002 2.11616 A12 2.08844 0.00000 0.00002 -0.00011 -0.00009 2.08836 A13 2.12873 0.00000 -0.00002 0.00002 -0.00004 2.12870 A14 2.10755 -0.00002 -0.00007 0.00005 -0.00001 2.10754 A15 2.04690 0.00002 0.00009 -0.00006 0.00005 2.04694 A16 2.07582 0.00002 0.00007 -0.00015 -0.00008 2.07574 A17 2.10392 -0.00027 0.00076 -0.00217 -0.00161 2.10231 A18 2.10278 0.00024 -0.00087 0.00240 0.00173 2.10451 A19 2.59697 0.00012 -0.00114 -0.00507 -0.00644 2.59053 A20 2.44960 -0.00020 0.00149 0.00161 0.00329 2.45289 A21 1.05932 -0.00016 -0.00055 0.00075 0.00028 1.05961 A22 0.97837 -0.00018 -0.00034 -0.00253 -0.00283 0.97554 A23 2.08156 -0.00012 0.00202 0.00510 0.00688 2.08844 A24 2.34151 0.00027 -0.00007 0.00536 0.00527 2.34678 A25 2.90171 -0.00026 -0.00275 -0.01696 -0.01978 2.88194 A26 1.36378 0.00011 0.00207 0.00916 0.01119 1.37497 A27 1.54872 -0.00006 0.00061 0.00317 0.00363 1.55235 A28 3.93100 -0.00012 -0.00416 -0.01852 -0.02249 3.90851 A29 4.02007 -0.00004 -0.00426 -0.01447 -0.02295 3.99712 A30 2.98224 -0.00018 0.00024 0.00332 0.00351 2.98575 A31 3.51326 0.00018 0.01078 0.03019 0.04095 3.55421 D1 0.00138 -0.00001 -0.00012 -0.00017 -0.00032 0.00106 D2 3.14034 -0.00001 -0.00007 -0.00018 -0.00027 3.14007 D3 -3.13803 0.00001 -0.00018 0.00047 0.00029 -3.13774 D4 0.00093 0.00001 -0.00013 0.00047 0.00034 0.00127 D5 -0.00045 0.00001 0.00023 0.00025 0.00049 0.00004 D6 -3.10308 0.00000 0.00141 -0.00203 -0.00062 -3.10369 D7 3.13903 -0.00001 0.00029 -0.00038 -0.00010 3.13893 D8 0.03641 -0.00002 0.00148 -0.00265 -0.00121 0.03520 D9 -0.00103 0.00000 -0.00012 -0.00025 -0.00035 -0.00139 D10 3.13825 0.00001 0.00008 0.00061 0.00071 3.13895 D11 -3.13995 0.00000 -0.00017 -0.00025 -0.00040 -3.14035 D12 -0.00067 0.00001 0.00003 0.00061 0.00065 -0.00002 D13 -0.00017 0.00001 0.00024 0.00059 0.00083 0.00066 D14 3.13880 0.00000 0.00026 0.00029 0.00056 3.13936 D15 -3.13945 0.00000 0.00004 -0.00027 -0.00023 -3.13968 D16 -0.00048 0.00000 0.00007 -0.00057 -0.00049 -0.00097 D17 0.00114 -0.00001 -0.00013 -0.00052 -0.00068 0.00045 D18 3.13876 -0.00001 0.00015 -0.00040 -0.00025 3.13851 D19 -3.13788 -0.00001 -0.00016 -0.00023 -0.00042 -3.13830 D20 -0.00026 0.00000 0.00012 -0.00011 0.00002 -0.00024 D21 -0.00083 0.00000 -0.00010 0.00010 0.00002 -0.00081 D22 3.10182 0.00000 -0.00124 0.00227 0.00105 3.10287 D23 -3.13858 0.00000 -0.00037 -0.00002 -0.00040 -3.13898 D24 -0.03593 0.00000 -0.00151 0.00215 0.00063 -0.03530 D25 -0.12597 0.00001 -0.00008 0.01761 0.01741 -0.10856 D26 -2.15219 0.00010 -0.00026 0.02854 0.02817 -2.12402 D27 3.05519 0.00000 0.00110 0.01535 0.01633 3.07152 D28 1.02898 0.00009 0.00092 0.02628 0.02708 1.05606 D29 2.60885 0.00024 -0.00139 0.01111 0.00956 2.61841 D30 -2.52576 0.00020 -0.00171 -0.00481 -0.00676 -2.53252 D31 0.35063 -0.00001 -0.00595 -0.02776 -0.03382 0.31681 D32 1.68445 -0.00004 0.00112 0.01005 0.01116 1.69561 D33 -1.08751 -0.00006 -0.00169 -0.00973 -0.01135 -1.09885 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.059297 0.001800 NO RMS Displacement 0.017488 0.001200 NO Predicted change in Energy=-1.712680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 01:48:21 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362262 -0.348955 -0.835387 2 6 0 0.613089 -0.537607 0.530290 3 6 0 1.855422 -0.139004 1.060135 4 6 0 2.810376 0.436618 0.199463 5 6 0 2.496822 0.596431 -1.156555 6 7 0 1.289340 0.210379 -1.671154 7 1 0 2.073335 -0.272125 2.115407 8 1 0 -0.586916 -0.643067 -1.270470 9 1 0 -0.150098 -0.983813 1.158992 10 1 0 3.778430 0.758882 0.568122 11 1 0 3.211087 1.039151 -1.842642 12 47 0 0.818370 0.548099 -3.788263 13 47 0 -0.998315 0.205237 -5.954175 14 47 0 1.824280 -0.205486 -6.591099 15 47 0 0.632292 2.420458 -5.903011 16 47 0 3.265879 -0.678452 -8.972512 17 47 0 3.535046 -2.412626 -6.907814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401277 0.000000 3 C 2.422108 1.408194 0.000000 4 C 2.771516 2.426238 1.408557 0.000000 5 C 2.356533 2.771270 2.421977 1.400944 0.000000 6 N 1.367785 2.421395 2.811131 2.421559 1.368160 7 H 3.411871 2.171496 1.085729 2.171724 3.411667 8 H 1.084776 2.166535 3.413329 3.855907 3.325473 9 H 2.154787 1.084814 2.178438 3.420925 3.855531 10 H 3.855820 3.420774 2.178585 1.084847 2.154860 11 H 3.325238 3.855718 3.413500 2.166520 1.084846 12 Ag 3.119650 4.457668 5.005452 4.458977 3.121766 13 Ag 5.325438 6.722851 7.580426 7.240644 5.948627 14 Ag 5.940227 7.231284 7.651586 6.891765 5.534406 15 Ag 5.781296 7.080811 7.518796 6.776420 5.415939 16 Ag 8.645945 9.867136 10.145658 9.250729 7.956503 17 Ag 7.155394 8.208466 8.454507 7.691341 6.573378 6 7 8 9 10 6 N 0.000000 7 H 3.896859 0.000000 8 H 2.099822 4.321887 0.000000 9 H 3.392316 2.522873 2.491828 0.000000 10 H 3.392755 2.522779 4.939851 4.338139 0.000000 11 H 2.099853 4.322045 4.193097 4.939611 2.492430 12 Ag 2.194998 6.091061 3.119773 5.268778 5.271098 13 Ag 4.855683 8.647604 4.777651 7.261574 8.103343 14 Ag 4.966383 8.710323 5.857852 8.035414 7.483526 15 Ag 4.819209 8.580306 5.686131 7.878648 7.384754 16 Ag 7.616203 11.159266 8.612010 10.696238 9.661901 17 Ag 6.272635 9.388123 7.204273 8.983048 8.124488 11 12 13 14 15 11 H 0.000000 12 Ag 3.122766 0.000000 13 Ag 5.942995 2.847643 0.000000 14 Ag 5.101000 3.071748 2.922568 0.000000 15 Ag 5.004478 2.830638 2.751128 2.964773 0.000000 16 Ag 7.334044 5.862692 5.298548 2.823656 5.095180 17 Ag 6.138052 5.087024 5.321089 2.810426 5.726631 16 17 16 Ag 0.000000 17 Ag 2.709758 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2053406 0.0961799 0.0761564 Leave Link 202 at Sat May 24 01:48:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.6639738979 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 01:48:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3707 LenP2D= 15675. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 01:48:41 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 01:48:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8822.09349654230 Leave Link 401 at Sat May 24 01:49:18 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53222723948 DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53222723948 IErMin= 1 ErrMin= 7.46D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 6.53D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.46D-03 OVMax= 3.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 E= -1122.53240838436 Delta-E= -0.000181144874 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53240838436 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 6.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.655D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.654D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=4.30D-04 DE=-1.81D-04 OVMax= 9.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.06D+00 E= -1122.53240881928 Delta-E= -0.000000434927 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53240881928 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 1.12D-06 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: -0.516D-01 0.661D+00 0.391D+00 Coeff-En: 0.000D+00 0.441D+00 0.559D+00 Coeff: -0.222D-01 0.535D+00 0.487D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=4.02D-04 DE=-4.35D-07 OVMax= 9.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.58D-06 CP: 1.00D+00 1.08D+00 4.96D-01 E= -1122.53241101502 Delta-E= -0.000002195733 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53241101502 IErMin= 4 ErrMin= 7.92D-05 ErrMax= 7.92D-05 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.142D+00 0.323D+00 0.549D+00 Coeff: -0.141D-01 0.142D+00 0.323D+00 0.549D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=1.66D-04 DE=-2.20D-06 OVMax= 2.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.08D+00 5.94D-01 7.11D-01 E= -1122.53241151702 Delta-E= -0.000000502000 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53241151702 IErMin= 5 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.170D-01 0.169D+00 0.355D+00 0.462D+00 Coeff: -0.328D-02 0.170D-01 0.169D+00 0.355D+00 0.462D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=5.17D-05 DE=-5.02D-07 OVMax= 7.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.07D-07 CP: 1.00D+00 1.08D+00 6.14D-01 7.21D-01 7.22D-01 E= -1122.53241154672 Delta-E= -0.000000029702 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53241154672 IErMin= 6 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.120D-01 0.534D-01 0.127D+00 0.267D+00 0.565D+00 Coeff: 0.170D-03-0.120D-01 0.534D-01 0.127D+00 0.267D+00 0.565D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=1.42D-05 DE=-2.97D-08 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 1.08D+00 6.24D-01 7.25D-01 6.82D-01 CP: 7.04D-01 E= -1122.53241154991 Delta-E= -0.000000003191 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53241154991 IErMin= 7 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.876D-02 0.146D-01 0.395D-01 0.105D+00 0.310D+00 Coeff-Com: 0.540D+00 Coeff: 0.414D-03-0.876D-02 0.146D-01 0.395D-01 0.105D+00 0.310D+00 Coeff: 0.540D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=3.82D-06 DE=-3.19D-09 OVMax= 7.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.79D-08 CP: 1.00D+00 1.08D+00 6.24D-01 7.28D-01 6.96D-01 CP: 7.26D-01 7.13D-01 E= -1122.53241155023 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53241155023 IErMin= 8 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.316D-02-0.214D-03 0.273D-02 0.208D-01 0.969D-01 Coeff-Com: 0.297D+00 0.586D+00 Coeff: 0.207D-03-0.316D-02-0.214D-03 0.273D-02 0.208D-01 0.969D-01 Coeff: 0.297D+00 0.586D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=9.75D-07 DE=-3.22D-10 OVMax= 1.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.08D+00 6.24D-01 7.29D-01 6.99D-01 CP: 7.30D-01 7.35D-01 7.07D-01 E= -1122.53241155054 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53241155054 IErMin= 9 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D-01 BMatC= 8.91D-13 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.840D-03-0.765D-03-0.716D-03 0.323D-02 0.234D-01 Coeff-Com: 0.947D-01 0.240D+00 0.640D+00 Coeff: 0.624D-04-0.840D-03-0.765D-03-0.716D-03 0.323D-02 0.234D-01 Coeff: 0.947D-01 0.240D+00 0.640D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=2.07D-07 DE=-3.07D-10 OVMax= 4.98D-07 SCF Done: E(RB+HF-LYP) = -1122.53241155 A.U. after 9 cycles Convg = 0.9496D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053954822D+02 PE=-5.319335910497D+03 EE= 2.174334129566D+03 Leave Link 502 at Sat May 24 01:56:55 2008, MaxMem= 62914560 cpu: 454.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3707 LenP2D= 15675. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 01:57:23 2008, MaxMem= 62914560 cpu: 27.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 01:57:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:00:03 2008, MaxMem= 62914560 cpu: 158.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57710821D+00 1.01601084D-01-1.92633265D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066618 -0.000011933 -0.000152755 2 6 -0.000047433 -0.000020479 0.000035882 3 6 0.000071251 -0.000040752 -0.000054441 4 6 -0.000019928 0.000009961 0.000082929 5 6 -0.000154373 -0.000044480 -0.000040530 6 7 0.000404726 -0.000041172 0.000182063 7 1 -0.000019444 0.000009414 0.000011517 8 1 -0.000002365 0.000004075 0.000009116 9 1 -0.000004266 0.000010559 0.000000022 10 1 -0.000005794 -0.000011615 0.000012117 11 1 0.000005339 0.000006837 0.000021134 12 47 -0.000272252 0.000158314 -0.000201641 13 47 -0.000031712 0.000122355 0.000108165 14 47 0.000035765 -0.000177983 -0.000241864 15 47 0.000088662 -0.000088887 -0.000004959 16 47 -0.000031699 0.000145326 0.000123998 17 47 0.000050142 -0.000029540 0.000109246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404726 RMS 0.000108853 Leave Link 716 at Sat May 24 02:00:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211283 RMS 0.000076137 Search for a local minimum. Step number 32 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 Trust test= 1.64D+00 RLast= 1.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00388 0.01033 0.01207 0.01545 Eigenvalues --- 0.01923 0.01993 0.02023 0.02024 0.02060 Eigenvalues --- 0.02094 0.02108 0.02164 0.02518 0.03200 Eigenvalues --- 0.03670 0.03934 0.05133 0.06249 0.07747 Eigenvalues --- 0.08519 0.10178 0.12433 0.15966 0.15999 Eigenvalues --- 0.16002 0.16030 0.16426 0.17906 0.19548 Eigenvalues --- 0.21837 0.22096 0.22467 0.25046 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35426 0.40865 Eigenvalues --- 0.41985 0.44551 0.45835 0.51511 0.52744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.59489978D-06. Quartic linear search produced a step of 0.65279. Iteration 1 RMS(Cart)= 0.01347078 RMS(Int)= 0.00040869 Iteration 2 RMS(Cart)= 0.00010503 RMS(Int)= 0.00035264 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00035264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00004 -0.00012 0.00005 -0.00005 2.64798 R2 2.58474 0.00000 0.00011 0.00003 0.00015 2.58489 R3 2.04993 -0.00001 0.00001 -0.00001 0.00000 2.04993 R4 2.66110 0.00003 0.00003 0.00001 0.00005 2.66116 R5 2.05000 -0.00001 0.00000 -0.00001 -0.00001 2.04999 R6 2.66179 -0.00005 0.00000 -0.00007 -0.00009 2.66170 R7 2.05173 0.00001 -0.00001 0.00002 0.00001 2.05174 R8 2.64740 0.00004 0.00002 0.00015 0.00014 2.64754 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58545 -0.00012 -0.00001 -0.00023 -0.00025 2.58520 R11 2.05006 0.00000 0.00000 -0.00002 -0.00002 2.05004 R12 4.14795 0.00016 -0.00034 0.00145 0.00112 4.14907 R13 5.38127 -0.00011 -0.00402 -0.00646 -0.01041 5.37085 R14 5.80476 -0.00004 0.02280 -0.00690 0.01583 5.82059 R15 5.52285 0.00015 0.00532 0.00250 0.00786 5.53071 R16 5.19888 -0.00004 -0.00048 -0.00009 -0.00069 5.19819 R17 5.60261 -0.00003 -0.00796 -0.00322 -0.01104 5.59157 R18 5.33594 -0.00020 -0.00433 -0.00524 -0.00947 5.32647 R19 5.31094 0.00000 0.00005 0.00152 0.00164 5.31258 R20 9.62849 -0.00002 -0.03200 -0.01094 -0.04302 9.58548 R21 5.12070 0.00011 0.00172 -0.00007 0.00154 5.12224 A1 2.12850 -0.00002 0.00008 0.00002 0.00007 2.12857 A2 2.10716 0.00000 -0.00003 -0.00010 -0.00012 2.10704 A3 2.04752 0.00003 -0.00005 0.00008 0.00005 2.04757 A4 2.07888 -0.00002 -0.00003 -0.00006 -0.00007 2.07881 A5 2.08779 0.00002 -0.00001 0.00006 0.00005 2.08784 A6 2.11651 0.00000 0.00004 -0.00001 0.00002 2.11653 A7 2.07588 0.00001 -0.00002 0.00000 -0.00002 2.07587 A8 2.10373 -0.00001 -0.00002 0.00001 -0.00001 2.10372 A9 2.10357 0.00000 0.00004 -0.00001 0.00002 2.10359 A10 2.07866 -0.00001 0.00005 0.00003 0.00007 2.07873 A11 2.11616 0.00000 0.00001 -0.00007 -0.00004 2.11612 A12 2.08836 0.00001 -0.00006 0.00004 -0.00002 2.08833 A13 2.12870 0.00001 -0.00002 -0.00004 -0.00003 2.12866 A14 2.10754 -0.00002 -0.00001 0.00000 -0.00001 2.10753 A15 2.04694 0.00001 0.00003 0.00003 0.00004 2.04699 A16 2.07574 0.00003 -0.00005 0.00004 -0.00002 2.07572 A17 2.10231 -0.00021 -0.00105 -0.00204 -0.00294 2.09937 A18 2.10451 0.00017 0.00113 0.00201 0.00298 2.10749 A19 2.59053 0.00010 -0.00421 0.00092 -0.00309 2.58744 A20 2.45289 -0.00018 0.00215 -0.00460 -0.00267 2.45022 A21 1.05961 -0.00006 0.00018 0.00160 0.00183 1.06144 A22 0.97554 -0.00007 -0.00185 0.00172 -0.00012 0.97542 A23 2.08844 -0.00014 0.00449 -0.00120 0.00325 2.09169 A24 2.34678 0.00021 0.00344 0.00004 0.00317 2.34995 A25 2.88194 -0.00017 -0.01291 -0.00303 -0.01611 2.86583 A26 1.37497 0.00009 0.00730 0.00143 0.00867 1.38365 A27 1.55235 -0.00004 0.00237 0.00128 0.00355 1.55590 A28 3.90851 -0.00010 -0.01468 -0.00385 -0.01852 3.88999 A29 3.99712 -0.00010 -0.01498 -0.00860 -0.02041 3.97671 A30 2.98575 -0.00018 0.00229 0.00080 0.00307 2.98882 A31 3.55421 0.00006 0.02673 -0.00346 0.02343 3.57764 D1 0.00106 0.00000 -0.00021 0.00018 0.00000 0.00106 D2 3.14007 0.00000 -0.00017 -0.00014 -0.00030 3.13977 D3 -3.13774 0.00000 0.00019 0.00008 0.00027 -3.13746 D4 0.00127 0.00000 0.00022 -0.00024 -0.00002 0.00125 D5 0.00004 -0.00001 0.00032 -0.00095 -0.00064 -0.00060 D6 -3.10369 0.00000 -0.00040 -0.00116 -0.00156 -3.10525 D7 3.13893 -0.00001 -0.00007 -0.00086 -0.00091 3.13802 D8 0.03520 0.00000 -0.00079 -0.00106 -0.00183 0.03337 D9 -0.00139 0.00001 -0.00023 0.00101 0.00077 -0.00062 D10 3.13895 -0.00001 0.00046 -0.00094 -0.00049 3.13846 D11 -3.14035 0.00002 -0.00026 0.00134 0.00107 -3.13928 D12 -0.00002 -0.00001 0.00043 -0.00061 -0.00019 -0.00021 D13 0.00066 -0.00002 0.00054 -0.00142 -0.00088 -0.00023 D14 3.13936 -0.00001 0.00037 -0.00110 -0.00074 3.13862 D15 -3.13968 0.00001 -0.00015 0.00053 0.00038 -3.13930 D16 -0.00097 0.00001 -0.00032 0.00085 0.00052 -0.00045 D17 0.00045 0.00001 -0.00045 0.00067 0.00024 0.00070 D18 3.13851 0.00000 -0.00016 -0.00006 -0.00022 3.13829 D19 -3.13830 0.00000 -0.00027 0.00036 0.00010 -3.13820 D20 -0.00024 -0.00001 0.00001 -0.00037 -0.00036 -0.00060 D21 -0.00081 0.00000 0.00001 0.00052 0.00052 -0.00029 D22 3.10287 -0.00001 0.00069 0.00063 0.00131 3.10418 D23 -3.13898 0.00001 -0.00026 0.00122 0.00097 -3.13801 D24 -0.03530 0.00000 0.00041 0.00133 0.00176 -0.03354 D25 -0.10856 -0.00001 0.01136 0.00056 0.01202 -0.09655 D26 -2.12402 0.00007 0.01839 0.00420 0.02268 -2.10134 D27 3.07152 0.00000 0.01066 0.00040 0.01115 3.08267 D28 1.05606 0.00008 0.01768 0.00404 0.02182 1.07788 D29 2.61841 0.00020 0.00624 0.00683 0.01318 2.63158 D30 -2.53252 0.00012 -0.00441 0.00029 -0.00400 -2.53652 D31 0.31681 -0.00001 -0.02208 -0.00339 -0.02528 0.29153 D32 1.69561 -0.00009 0.00728 -0.00130 0.00600 1.70161 D33 -1.09885 0.00000 -0.00741 -0.00300 -0.01043 -1.10928 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.043955 0.001800 NO RMS Displacement 0.013482 0.001200 NO Predicted change in Energy=-1.146709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:00:08 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366641 -0.351801 -0.839485 2 6 0 0.615040 -0.546567 0.525753 3 6 0 1.853829 -0.143931 1.060895 4 6 0 2.807270 0.442561 0.205981 5 6 0 2.496300 0.607935 -1.150041 6 7 0 1.292695 0.217313 -1.669897 7 1 0 2.069684 -0.281200 2.116064 8 1 0 -0.579907 -0.648609 -1.278450 9 1 0 -0.147309 -1.000216 1.150124 10 1 0 3.772306 0.768845 0.578994 11 1 0 3.209460 1.059224 -1.831662 12 47 0 0.820143 0.558894 -3.786649 13 47 0 -1.003025 0.222106 -5.940797 14 47 0 1.815011 -0.220100 -6.595665 15 47 0 0.655552 2.416483 -5.917900 16 47 0 3.244237 -0.691253 -8.978960 17 47 0 3.542775 -2.415562 -6.908978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401253 0.000000 3 C 2.422061 1.408223 0.000000 4 C 2.771404 2.426211 1.408510 0.000000 5 C 2.356478 2.771336 2.422047 1.401016 0.000000 6 N 1.367864 2.421489 2.811156 2.421486 1.368029 7 H 3.411834 2.171520 1.085734 2.171700 3.411745 8 H 1.084777 2.166440 3.413255 3.855796 3.325424 9 H 2.154792 1.084810 2.178472 3.420899 3.855591 10 H 3.855708 3.420741 2.178518 1.084848 2.154912 11 H 3.325210 3.855773 3.413533 2.166569 1.084834 12 Ag 3.117821 4.456560 5.006112 4.461312 3.124678 13 Ag 5.313073 6.710087 7.570951 7.235318 5.945207 14 Ag 5.937064 7.229184 7.657037 6.905511 5.550191 15 Ag 5.791129 7.092389 7.529620 6.784407 5.421410 16 Ag 8.639840 9.862716 10.150442 9.264967 7.971152 17 Ag 7.154417 8.206095 8.457643 7.702758 6.588019 6 7 8 9 10 6 N 0.000000 7 H 3.896887 0.000000 8 H 2.099926 4.321812 0.000000 9 H 3.392419 2.522912 2.491735 0.000000 10 H 3.392664 2.522717 4.939741 4.338104 0.000000 11 H 2.099755 4.322079 4.193094 4.939660 2.492465 12 Ag 2.195591 6.091727 3.115969 5.266737 5.274295 13 Ag 4.848808 8.637585 4.761790 7.246205 8.100024 14 Ag 4.972659 8.715665 5.847395 8.028482 7.502316 15 Ag 4.825746 8.591964 5.696108 7.891476 7.391786 16 Ag 7.619475 11.164554 8.597892 10.686271 9.683245 17 Ag 6.280355 9.390255 7.198713 8.976026 8.140200 11 12 13 14 15 11 H 0.000000 12 Ag 3.127481 0.000000 13 Ag 5.943970 2.842133 0.000000 14 Ag 5.126097 3.080124 2.926726 0.000000 15 Ag 5.006190 2.831953 2.750762 2.958932 0.000000 16 Ag 7.358616 5.865082 5.301310 2.818646 5.072415 17 Ag 6.161523 5.099907 5.344059 2.811296 5.715500 16 17 16 Ag 0.000000 17 Ag 2.710570 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2054906 0.0961229 0.0760816 Leave Link 202 at Sat May 24 02:00:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.4963915754 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:00:11 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= 3916 NPrTT= 24150 LenC2= 3707 LenP2D= 15673. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:00:30 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:00:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8822.21552938134 Leave Link 401 at Sat May 24 02:01:07 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53225974845 DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53225974845 IErMin= 1 ErrMin= 7.46D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 5.74D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.22D-03 OVMax= 3.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -1122.53242207893 Delta-E= -0.000162330480 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53242207893 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 5.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.732D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.731D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=4.36D-04 DE=-1.62D-04 OVMax= 9.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 1.07D+00 E= -1122.53242281148 Delta-E= -0.000000732555 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53242281148 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.00D-06 IDIUse=3 WtCom= 4.35D-01 WtEn= 5.65D-01 Coeff-Com: -0.545D-01 0.655D+00 0.400D+00 Coeff-En: 0.000D+00 0.371D+00 0.629D+00 Coeff: -0.237D-01 0.495D+00 0.529D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=3.86D-04 DE=-7.33D-07 OVMax= 9.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.27D-06 CP: 1.00D+00 1.08D+00 4.76D-01 E= -1122.53242431159 Delta-E= -0.000001500104 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53242431159 IErMin= 4 ErrMin= 9.58D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.117D+00 0.367D+00 0.529D+00 Coeff: -0.128D-01 0.117D+00 0.367D+00 0.529D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=1.55D-04 DE=-1.50D-06 OVMax= 3.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.08D+00 5.98D-01 6.56D-01 E= -1122.53242494984 Delta-E= -0.000000638251 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53242494984 IErMin= 5 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 5.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.205D-01 0.199D+00 0.326D+00 0.458D+00 Coeff: -0.362D-02 0.205D-01 0.199D+00 0.326D+00 0.458D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=4.34D-05 DE=-6.38D-07 OVMax= 6.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.08D+00 6.22D-01 6.60D-01 7.03D-01 E= -1122.53242497184 Delta-E= -0.000000021998 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53242497184 IErMin= 6 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.110D-01 0.583D-01 0.105D+00 0.280D+00 0.567D+00 Coeff: 0.213D-03-0.110D-01 0.583D-01 0.105D+00 0.280D+00 0.567D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.47D-05 DE=-2.20D-08 OVMax= 2.35D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.08D+00 6.33D-01 6.64D-01 6.66D-01 CP: 6.99D-01 E= -1122.53242497453 Delta-E= -0.000000002690 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53242497453 IErMin= 7 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.810D-02 0.156D-01 0.318D-01 0.111D+00 0.300D+00 Coeff-Com: 0.549D+00 Coeff: 0.429D-03-0.810D-02 0.156D-01 0.318D-01 0.111D+00 0.300D+00 Coeff: 0.549D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=4.15D-06 DE=-2.69D-09 OVMax= 8.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 1.08D+00 6.32D-01 6.66D-01 6.90D-01 CP: 7.20D-01 6.85D-01 E= -1122.53242497472 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53242497472 IErMin= 8 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.321D-02-0.542D-03 0.155D-02 0.262D-01 0.991D-01 Coeff-Com: 0.314D+00 0.563D+00 Coeff: 0.227D-03-0.321D-02-0.542D-03 0.155D-02 0.262D-01 0.991D-01 Coeff: 0.314D+00 0.563D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=9.32D-07 DE=-1.91D-10 OVMax= 1.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.08D+00 6.32D-01 6.67D-01 6.91D-01 CP: 7.23D-01 7.06D-01 6.67D-01 E= -1122.53242497461 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53242497472 IErMin= 9 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-04-0.769D-03-0.754D-03-0.599D-03 0.452D-02 0.205D-01 Coeff-Com: 0.870D-01 0.201D+00 0.689D+00 Coeff: 0.605D-04-0.769D-03-0.754D-03-0.599D-03 0.452D-02 0.205D-01 Coeff: 0.870D-01 0.201D+00 0.689D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=2.15D-07 DE= 1.13D-10 OVMax= 5.70D-07 SCF Done: E(RB+HF-LYP) = -1122.53242497 A.U. after 9 cycles Convg = 0.8244D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054401905D+02 PE=-5.319000156082D+03 EE= 2.174165899341D+03 Leave Link 502 at Sat May 24 02:08:43 2008, MaxMem= 62914560 cpu: 454.2 (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= 3916 NPrTT= 24150 LenC2= 3707 LenP2D= 15673. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 02:09:10 2008, MaxMem= 62914560 cpu: 26.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 02:09:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:11:52 2008, MaxMem= 62914560 cpu: 158.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58464118D+00 9.71800644D-02-1.92681658D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022846 -0.000012826 -0.000099428 2 6 -0.000032141 -0.000016255 0.000019629 3 6 0.000012685 0.000047522 -0.000023621 4 6 0.000007162 -0.000024613 0.000054028 5 6 -0.000113481 -0.000002834 -0.000068363 6 7 0.000192719 -0.000073741 0.000133157 7 1 -0.000006317 -0.000019256 0.000001778 8 1 0.000003710 -0.000012218 0.000004755 9 1 -0.000000155 -0.000004949 0.000000842 10 1 -0.000004960 -0.000009356 0.000004498 11 1 0.000010863 -0.000010511 0.000008823 12 47 0.000008425 0.000177200 -0.000080482 13 47 -0.000128927 0.000077877 -0.000078118 14 47 -0.000049044 -0.000152812 0.000015063 15 47 0.000041346 -0.000026677 0.000063577 16 47 0.000070760 0.000057155 -0.000038566 17 47 0.000010201 0.000006294 0.000082428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192719 RMS 0.000064720 Leave Link 716 at Sat May 24 02:11:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168101 RMS 0.000055852 Search for a local minimum. Step number 33 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 Trust test= 1.17D+00 RLast= 8.04D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00365 0.01017 0.01167 0.01529 Eigenvalues --- 0.01930 0.01994 0.02023 0.02023 0.02085 Eigenvalues --- 0.02094 0.02117 0.02167 0.02431 0.03042 Eigenvalues --- 0.03616 0.03962 0.05155 0.06175 0.07762 Eigenvalues --- 0.08409 0.10066 0.12021 0.15961 0.15997 Eigenvalues --- 0.16002 0.16030 0.16425 0.17149 0.19178 Eigenvalues --- 0.21889 0.22101 0.22563 0.25043 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40876 Eigenvalues --- 0.41986 0.44547 0.45831 0.51496 0.52720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45828829D-06. Quartic linear search produced a step of 0.51456. Iteration 1 RMS(Cart)= 0.00857640 RMS(Int)= 0.00017800 Iteration 2 RMS(Cart)= 0.00005354 RMS(Int)= 0.00014991 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64798 0.00002 -0.00002 -0.00003 -0.00004 2.64794 R2 2.58489 -0.00002 0.00008 -0.00002 0.00006 2.58495 R3 2.04993 -0.00001 0.00000 0.00000 0.00000 2.04993 R4 2.66116 0.00002 0.00003 0.00002 0.00006 2.66121 R5 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R6 2.66170 -0.00003 -0.00005 0.00001 -0.00004 2.66166 R7 2.05174 0.00000 0.00000 0.00000 0.00001 2.05174 R8 2.64754 0.00003 0.00007 0.00006 0.00012 2.64765 R9 2.05006 0.00000 0.00000 -0.00001 -0.00001 2.05006 R10 2.58520 -0.00009 -0.00013 -0.00011 -0.00024 2.58496 R11 2.05004 0.00000 -0.00001 0.00001 0.00000 2.05004 R12 4.14907 0.00007 0.00058 0.00045 0.00103 4.15010 R13 5.37085 0.00006 -0.00536 0.00293 -0.00239 5.36847 R14 5.82059 -0.00012 0.00815 -0.00365 0.00447 5.82506 R15 5.53071 0.00010 0.00404 0.00400 0.00805 5.53876 R16 5.19819 0.00000 -0.00036 0.00035 -0.00006 5.19812 R17 5.59157 -0.00007 -0.00568 -0.00072 -0.00632 5.58525 R18 5.32647 -0.00008 -0.00487 0.00080 -0.00401 5.32246 R19 5.31258 -0.00004 0.00085 -0.00066 0.00023 5.31280 R20 9.58548 0.00008 -0.02214 -0.00825 -0.03044 9.55504 R21 5.12224 0.00010 0.00079 0.00148 0.00221 5.12445 A1 2.12857 -0.00002 0.00004 -0.00002 0.00001 2.12858 A2 2.10704 0.00000 -0.00006 -0.00003 -0.00009 2.10695 A3 2.04757 0.00002 0.00003 0.00004 0.00008 2.04765 A4 2.07881 -0.00002 -0.00004 -0.00006 -0.00009 2.07872 A5 2.08784 0.00002 0.00003 0.00004 0.00007 2.08791 A6 2.11653 0.00000 0.00001 0.00002 0.00002 2.11655 A7 2.07587 0.00001 -0.00001 0.00006 0.00005 2.07592 A8 2.10372 -0.00001 0.00000 -0.00007 -0.00007 2.10365 A9 2.10359 0.00000 0.00001 0.00002 0.00002 2.10362 A10 2.07873 -0.00001 0.00003 -0.00003 0.00000 2.07873 A11 2.11612 0.00001 -0.00002 0.00002 0.00001 2.11612 A12 2.08833 0.00001 -0.00001 0.00001 0.00000 2.08833 A13 2.12866 0.00000 -0.00002 -0.00006 -0.00006 2.12860 A14 2.10753 -0.00001 -0.00001 -0.00002 -0.00003 2.10749 A15 2.04699 0.00001 0.00002 0.00008 0.00010 2.04708 A16 2.07572 0.00004 -0.00001 0.00011 0.00010 2.07582 A17 2.09937 -0.00007 -0.00151 -0.00032 -0.00176 2.09761 A18 2.10749 0.00003 0.00153 0.00020 0.00167 2.10916 A19 2.58744 0.00005 -0.00159 -0.00032 -0.00185 2.58559 A20 2.45022 -0.00011 -0.00137 -0.00265 -0.00413 2.44609 A21 1.06144 -0.00011 0.00094 -0.00090 0.00004 1.06147 A22 0.97542 -0.00007 -0.00006 -0.00005 -0.00013 0.97530 A23 2.09169 -0.00012 0.00167 0.00138 0.00304 2.09473 A24 2.34995 0.00015 0.00163 -0.00095 0.00054 2.35050 A25 2.86583 -0.00012 -0.00829 -0.00409 -0.01247 2.85336 A26 1.38365 0.00005 0.00446 0.00193 0.00637 1.39002 A27 1.55590 -0.00007 0.00183 0.00047 0.00224 1.55814 A28 3.88999 -0.00003 -0.00953 -0.00565 -0.01519 3.87481 A29 3.97671 -0.00017 -0.01050 -0.01081 -0.01996 3.95675 A30 2.98882 -0.00016 0.00158 0.00095 0.00253 2.99134 A31 3.57764 0.00006 0.01206 0.00732 0.01943 3.59707 D1 0.00106 0.00000 0.00000 -0.00019 -0.00018 0.00088 D2 3.13977 0.00000 -0.00016 0.00002 -0.00012 3.13965 D3 -3.13746 0.00000 0.00014 -0.00007 0.00008 -3.13739 D4 0.00125 0.00000 -0.00001 0.00015 0.00013 0.00138 D5 -0.00060 0.00001 -0.00033 0.00083 0.00050 -0.00011 D6 -3.10525 0.00001 -0.00080 0.00113 0.00033 -3.10493 D7 3.13802 0.00001 -0.00047 0.00071 0.00025 3.13826 D8 0.03337 0.00001 -0.00094 0.00101 0.00008 0.03345 D9 -0.00062 -0.00001 0.00040 -0.00092 -0.00053 -0.00115 D10 3.13846 0.00001 -0.00025 0.00090 0.00064 3.13909 D11 -3.13928 -0.00001 0.00055 -0.00114 -0.00059 -3.13987 D12 -0.00021 0.00001 -0.00010 0.00068 0.00058 0.00037 D13 -0.00023 0.00001 -0.00046 0.00137 0.00091 0.00069 D14 3.13862 0.00001 -0.00038 0.00106 0.00068 3.13930 D15 -3.13930 0.00000 0.00020 -0.00045 -0.00025 -3.13955 D16 -0.00045 0.00000 0.00027 -0.00076 -0.00049 -0.00094 D17 0.00070 -0.00001 0.00013 -0.00075 -0.00062 0.00008 D18 3.13829 0.00000 -0.00011 -0.00012 -0.00023 3.13806 D19 -3.13820 0.00000 0.00005 -0.00045 -0.00039 -3.13858 D20 -0.00060 0.00000 -0.00019 0.00019 0.00000 -0.00060 D21 -0.00029 0.00000 0.00027 -0.00035 -0.00009 -0.00038 D22 3.10418 -0.00001 0.00067 -0.00066 0.00001 3.10419 D23 -3.13801 -0.00001 0.00050 -0.00097 -0.00046 -3.13848 D24 -0.03354 -0.00001 0.00090 -0.00128 -0.00037 -0.03391 D25 -0.09655 -0.00003 0.00618 -0.00021 0.00602 -0.09053 D26 -2.10134 0.00005 0.01167 0.00390 0.01561 -2.08573 D27 3.08267 -0.00003 0.00574 0.00010 0.00588 3.08855 D28 1.07788 0.00006 0.01123 0.00420 0.01547 1.09335 D29 2.63158 0.00012 0.00678 0.00397 0.01080 2.64238 D30 -2.53652 0.00006 -0.00206 -0.00179 -0.00380 -2.54032 D31 0.29153 -0.00002 -0.01301 -0.00740 -0.02033 0.27121 D32 1.70161 -0.00008 0.00309 -0.00013 0.00295 1.70456 D33 -1.10928 -0.00001 -0.00537 -0.00407 -0.00942 -1.11870 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026935 0.001800 NO RMS Displacement 0.008586 0.001200 NO Predicted change in Energy=-4.228779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:11:57 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369299 -0.353714 -0.842632 2 6 0 0.616566 -0.552101 0.522265 3 6 0 1.853230 -0.146705 1.060312 4 6 0 2.805883 0.445466 0.208477 5 6 0 2.495881 0.614632 -1.147363 6 7 0 1.294328 0.221707 -1.669886 7 1 0 2.068411 -0.287221 2.115194 8 1 0 -0.575633 -0.652460 -1.283763 9 1 0 -0.144903 -1.010622 1.144143 10 1 0 3.769488 0.773434 0.583699 11 1 0 3.208409 1.070520 -1.826582 12 47 0 0.819505 0.567687 -3.785982 13 47 0 -1.009562 0.235282 -5.934136 14 47 0 1.807752 -0.231095 -6.594371 15 47 0 0.669805 2.413857 -5.927434 16 47 0 3.231509 -0.699317 -8.979005 17 47 0 3.550733 -2.415230 -6.903607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401229 0.000000 3 C 2.422004 1.408254 0.000000 4 C 2.771365 2.426255 1.408488 0.000000 5 C 2.356461 2.771416 2.422079 1.401079 0.000000 6 N 1.367895 2.421501 2.811064 2.421387 1.367900 7 H 3.411765 2.171506 1.085736 2.171696 3.411796 8 H 1.084777 2.166367 3.413188 3.855759 3.325406 9 H 2.154811 1.084809 2.178513 3.420937 3.855671 10 H 3.855668 3.420780 2.178500 1.084845 2.154964 11 H 3.325229 3.855857 3.413547 2.166606 1.084835 12 Ag 3.116885 4.456018 5.006546 4.462772 3.126459 13 Ag 5.307691 6.704430 7.567284 7.234189 5.945185 14 Ag 5.930150 7.222775 7.655283 6.908888 5.555058 15 Ag 5.796978 7.099180 7.535619 6.788725 5.424097 16 Ag 8.632048 9.855644 10.148542 9.268306 7.975100 17 Ag 7.148901 8.199034 8.452912 7.701956 6.589926 6 7 8 9 10 6 N 0.000000 7 H 3.896799 0.000000 8 H 2.100003 4.321722 0.000000 9 H 3.392460 2.522897 2.491694 0.000000 10 H 3.392561 2.522722 4.939703 4.338135 0.000000 11 H 2.099701 4.322112 4.193124 4.939743 2.492493 12 Ag 2.196137 6.092168 3.113883 5.265669 5.276253 13 Ag 4.846846 8.633576 4.754193 7.238919 8.100067 14 Ag 4.971839 8.713645 5.836149 8.019048 7.508806 15 Ag 4.829312 8.598592 5.702376 7.899241 7.395530 16 Ag 7.617360 11.162610 8.585644 10.675917 9.690393 17 Ag 6.279859 9.384267 7.191446 8.966434 8.140957 11 12 13 14 15 11 H 0.000000 12 Ag 3.130328 0.000000 13 Ag 5.946503 2.840870 0.000000 14 Ag 5.136911 3.082488 2.930985 0.000000 15 Ag 5.006601 2.831355 2.750728 2.955587 0.000000 16 Ag 7.368175 5.864346 5.303903 2.816522 5.056309 17 Ag 6.167968 5.106563 5.362963 2.811415 5.707253 16 17 16 Ag 0.000000 17 Ag 2.711741 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2052940 0.0962034 0.0760642 Leave Link 202 at Sat May 24 02:11:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.4707259145 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:12:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3708 LenP2D= 15672. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:12:18 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:12:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8822.25504068904 Leave Link 401 at Sat May 24 02:12:54 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53236688093 DIIS: error= 4.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53236688093 IErMin= 1 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=1.37D-03 OVMax= 2.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.22D-05 CP: 1.00D+00 E= -1122.53242937221 Delta-E= -0.000062491280 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53242937221 IErMin= 2 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-01 0.108D+01 Coeff: -0.754D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.34D-04 DE=-6.25D-05 OVMax= 5.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.07D+00 E= -1122.53242986005 Delta-E= -0.000000487841 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53242986005 IErMin= 2 ErrMin= 6.81D-05 ErrMax= 8.90D-05 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.626D+00 0.426D+00 Coeff: -0.520D-01 0.626D+00 0.426D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.64D-04 DE=-4.88D-07 OVMax= 3.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.08D+00 6.70D-01 E= -1122.53243038978 Delta-E= -0.000000529727 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53243038978 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.103D+00 0.211D+00 0.697D+00 Coeff: -0.106D-01 0.103D+00 0.211D+00 0.697D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.06D-05 DE=-5.30D-07 OVMax= 7.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.08D+00 6.68D-01 8.49D-01 E= -1122.53243041746 Delta-E= -0.000000027682 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53243041746 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.164D-01 0.943D-01 0.391D+00 0.501D+00 Coeff: -0.258D-02 0.164D-01 0.943D-01 0.391D+00 0.501D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=2.05D-05 DE=-2.77D-08 OVMax= 3.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 1.00D+00 1.08D+00 6.92D-01 8.53D-01 6.99D-01 E= -1122.53243042246 Delta-E= -0.000000005000 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53243042246 IErMin= 6 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.897D-02 0.266D-01 0.137D+00 0.326D+00 0.520D+00 Coeff: 0.240D-03-0.897D-02 0.266D-01 0.137D+00 0.326D+00 0.520D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=9.53D-06 DE=-5.00D-09 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.08D+00 6.99D-01 8.59D-01 6.80D-01 CP: 7.02D-01 E= -1122.53243042311 Delta-E= -0.000000000650 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53243042311 IErMin= 7 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 8.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.709D-02 0.538D-02 0.379D-01 0.130D+00 0.291D+00 Coeff-Com: 0.542D+00 Coeff: 0.413D-03-0.709D-02 0.538D-02 0.379D-01 0.130D+00 0.291D+00 Coeff: 0.542D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=2.06D-06 DE=-6.50D-10 OVMax= 4.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.08D+00 6.98D-01 8.62D-01 7.03D-01 CP: 7.10D-01 7.06D-01 E= -1122.53243042311 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53243042311 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 6.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.297D-02-0.104D-02 0.190D-02 0.341D-01 0.102D+00 Coeff-Com: 0.312D+00 0.553D+00 Coeff: 0.211D-03-0.297D-02-0.104D-02 0.190D-02 0.341D-01 0.102D+00 Coeff: 0.312D+00 0.553D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=5.56D-07 DE=-4.55D-13 OVMax= 8.72D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.08D+00 6.99D-01 8.63D-01 7.03D-01 CP: 7.16D-01 7.15D-01 6.71D-01 E= -1122.53243042414 Delta-E= -0.000000001036 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53243042414 IErMin= 9 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-04-0.643D-03-0.561D-03-0.865D-03 0.530D-02 0.186D-01 Coeff-Com: 0.782D-01 0.189D+00 0.711D+00 Coeff: 0.502D-04-0.643D-03-0.561D-03-0.865D-03 0.530D-02 0.186D-01 Coeff: 0.782D-01 0.189D+00 0.711D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=1.54D-07 DE=-1.04D-09 OVMax= 3.62D-07 SCF Done: E(RB+HF-LYP) = -1122.53243042 A.U. after 9 cycles Convg = 0.5072D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054998618D+02 PE=-5.318948822882D+03 EE= 2.174140166682D+03 Leave Link 502 at Sat May 24 02:20:24 2008, MaxMem= 62914560 cpu: 447.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3708 LenP2D= 15672. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 02:20:51 2008, MaxMem= 62914560 cpu: 26.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 02:20:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:23:32 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58768544D+00 9.64875809D-02-1.92681916D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017633 0.000023162 -0.000048885 2 6 -0.000013976 0.000008836 0.000016000 3 6 0.000043215 -0.000063040 -0.000030247 4 6 -0.000022614 0.000024838 0.000043923 5 6 -0.000043572 -0.000011465 -0.000055660 6 7 0.000040143 -0.000107868 0.000028159 7 1 -0.000014874 0.000014951 0.000007096 8 1 0.000006562 -0.000013039 -0.000001044 9 1 -0.000001209 -0.000000823 0.000003353 10 1 -0.000007042 -0.000000339 0.000005088 11 1 -0.000002640 -0.000000629 0.000006020 12 47 0.000129794 0.000116119 0.000017770 13 47 -0.000091180 0.000060489 -0.000126703 14 47 -0.000111265 -0.000101706 0.000109833 15 47 0.000004522 0.000035393 0.000059953 16 47 0.000117670 -0.000027546 -0.000064997 17 47 -0.000015901 0.000042668 0.000030342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129794 RMS 0.000054905 Leave Link 716 at Sat May 24 02:23:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198322 RMS 0.000047424 Search for a local minimum. Step number 34 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 Trust test= 1.29D+00 RLast= 5.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00338 0.00873 0.01148 0.01532 Eigenvalues --- 0.01949 0.01994 0.02023 0.02027 0.02089 Eigenvalues --- 0.02094 0.02110 0.02171 0.02351 0.02813 Eigenvalues --- 0.03410 0.03990 0.05229 0.06023 0.07780 Eigenvalues --- 0.08253 0.09900 0.11616 0.15974 0.15994 Eigenvalues --- 0.16001 0.16030 0.16337 0.16474 0.19911 Eigenvalues --- 0.21916 0.22101 0.22778 0.25000 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40885 Eigenvalues --- 0.41982 0.44537 0.45825 0.51486 0.52655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73445307D-06. Quartic linear search produced a step of 0.58606. Iteration 1 RMS(Cart)= 0.00830167 RMS(Int)= 0.00024637 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00023729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64794 0.00003 -0.00003 0.00004 0.00003 2.64797 R2 2.58495 -0.00002 0.00004 -0.00004 0.00000 2.58495 R3 2.04993 -0.00001 0.00000 -0.00001 -0.00001 2.04992 R4 2.66121 0.00001 0.00003 0.00000 0.00004 2.66126 R5 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R6 2.66166 -0.00002 -0.00002 -0.00004 -0.00007 2.66158 R7 2.05174 0.00000 0.00000 0.00001 0.00001 2.05176 R8 2.64765 0.00001 0.00007 0.00008 0.00013 2.64779 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58496 -0.00005 -0.00014 -0.00011 -0.00026 2.58470 R11 2.05004 0.00000 0.00000 -0.00001 -0.00001 2.05004 R12 4.15010 -0.00001 0.00060 0.00037 0.00098 4.15107 R13 5.36847 0.00010 -0.00140 0.00121 -0.00010 5.36836 R14 5.82506 -0.00011 0.00262 -0.00734 -0.00478 5.82028 R15 5.53876 0.00002 0.00472 0.00120 0.00591 5.54467 R16 5.19812 0.00002 -0.00004 0.00052 0.00040 5.19852 R17 5.58525 -0.00005 -0.00370 0.00013 -0.00347 5.58178 R18 5.32246 -0.00001 -0.00235 0.00000 -0.00228 5.32018 R19 5.31280 -0.00006 0.00013 -0.00036 -0.00020 5.31260 R20 9.55504 0.00011 -0.01784 0.00099 -0.01691 9.53813 R21 5.12445 0.00005 0.00130 0.00055 0.00179 5.12623 A1 2.12858 -0.00002 0.00000 -0.00001 -0.00003 2.12855 A2 2.10695 0.00001 -0.00005 -0.00001 -0.00005 2.10690 A3 2.04765 0.00002 0.00005 0.00002 0.00008 2.04773 A4 2.07872 0.00000 -0.00005 -0.00001 -0.00006 2.07867 A5 2.08791 0.00001 0.00004 0.00005 0.00009 2.08800 A6 2.11655 -0.00001 0.00001 -0.00004 -0.00003 2.11652 A7 2.07592 0.00000 0.00003 0.00001 0.00004 2.07596 A8 2.10365 0.00000 -0.00004 -0.00001 -0.00004 2.10361 A9 2.10362 0.00000 0.00001 0.00000 0.00000 2.10362 A10 2.07873 -0.00001 0.00000 -0.00001 -0.00002 2.07870 A11 2.11612 0.00000 0.00000 -0.00002 0.00000 2.11612 A12 2.08833 0.00000 0.00000 0.00003 0.00003 2.08836 A13 2.12860 0.00001 -0.00004 -0.00001 -0.00002 2.12858 A14 2.10749 0.00000 -0.00002 0.00000 -0.00002 2.10747 A15 2.04708 0.00000 0.00006 0.00000 0.00004 2.04713 A16 2.07582 0.00002 0.00006 0.00004 0.00010 2.07591 A17 2.09761 0.00004 -0.00103 -0.00043 -0.00135 2.09626 A18 2.10916 -0.00006 0.00098 0.00036 0.00122 2.11038 A19 2.58559 0.00002 -0.00108 -0.00012 -0.00110 2.58448 A20 2.44609 -0.00006 -0.00242 -0.00343 -0.00600 2.44009 A21 1.06147 -0.00005 0.00002 0.00004 0.00004 1.06151 A22 0.97530 -0.00002 -0.00007 0.00094 0.00084 0.97613 A23 2.09473 -0.00013 0.00178 -0.00148 0.00036 2.09509 A24 2.35050 0.00013 0.00032 -0.00006 0.00016 2.35066 A25 2.85336 -0.00007 -0.00731 -0.00007 -0.00743 2.84592 A26 1.39002 0.00004 0.00373 -0.00001 0.00372 1.39374 A27 1.55814 -0.00006 0.00131 -0.00031 0.00100 1.55914 A28 3.87481 -0.00001 -0.00890 -0.00034 -0.00929 3.86551 A29 3.95675 -0.00020 -0.01170 -0.00535 -0.01491 3.94184 A30 2.99134 -0.00016 0.00148 -0.00055 0.00095 2.99230 A31 3.59707 0.00001 0.01139 -0.00277 0.00866 3.60573 D1 0.00088 0.00000 -0.00011 0.00002 -0.00007 0.00080 D2 3.13965 0.00000 -0.00007 -0.00010 -0.00016 3.13949 D3 -3.13739 0.00000 0.00004 -0.00018 -0.00014 -3.13753 D4 0.00138 -0.00001 0.00008 -0.00030 -0.00023 0.00116 D5 -0.00011 -0.00001 0.00029 -0.00059 -0.00030 -0.00041 D6 -3.10493 0.00001 0.00019 0.00051 0.00070 -3.10423 D7 3.13826 0.00000 0.00014 -0.00039 -0.00024 3.13803 D8 0.03345 0.00001 0.00005 0.00070 0.00076 0.03421 D9 -0.00115 0.00001 -0.00031 0.00083 0.00051 -0.00063 D10 3.13909 -0.00001 0.00037 -0.00081 -0.00044 3.13865 D11 -3.13987 0.00001 -0.00035 0.00095 0.00060 -3.13927 D12 0.00037 -0.00001 0.00034 -0.00069 -0.00035 0.00002 D13 0.00069 -0.00002 0.00054 -0.00111 -0.00058 0.00011 D14 3.13930 -0.00001 0.00040 -0.00086 -0.00047 3.13883 D15 -3.13955 0.00001 -0.00015 0.00053 0.00038 -3.13918 D16 -0.00094 0.00001 -0.00029 0.00077 0.00048 -0.00046 D17 0.00008 0.00001 -0.00036 0.00056 0.00021 0.00029 D18 3.13806 0.00000 -0.00014 0.00013 -0.00001 3.13805 D19 -3.13858 0.00001 -0.00023 0.00032 0.00011 -3.13848 D20 -0.00060 0.00000 0.00000 -0.00011 -0.00011 -0.00072 D21 -0.00038 0.00000 -0.00005 0.00029 0.00023 -0.00015 D22 3.10419 -0.00001 0.00000 -0.00082 -0.00083 3.10336 D23 -3.13848 0.00001 -0.00027 0.00071 0.00044 -3.13803 D24 -0.03391 0.00000 -0.00022 -0.00041 -0.00062 -0.03453 D25 -0.09053 -0.00003 0.00353 -0.00261 0.00099 -0.08954 D26 -2.08573 0.00003 0.00915 0.00283 0.01203 -2.07370 D27 3.08855 -0.00002 0.00345 -0.00149 0.00203 3.09058 D28 1.09335 0.00005 0.00907 0.00395 0.01307 1.10642 D29 2.64238 0.00008 0.00633 0.00497 0.01139 2.65377 D30 -2.54032 0.00001 -0.00222 -0.00226 -0.00436 -2.54468 D31 0.27121 -0.00003 -0.01191 -0.00192 -0.01374 0.25746 D32 1.70456 -0.00009 0.00173 -0.00227 -0.00053 1.70403 D33 -1.11870 0.00003 -0.00552 -0.00034 -0.00587 -1.12457 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.031815 0.001800 NO RMS Displacement 0.008318 0.001200 NO Predicted change in Energy=-2.618909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:23:37 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371765 -0.355759 -0.846687 2 6 0 0.619211 -0.558347 0.517578 3 6 0 1.854550 -0.151207 1.057409 4 6 0 2.805415 0.447405 0.208145 5 6 0 2.495288 0.620446 -1.147250 6 7 0 1.295327 0.225464 -1.671520 7 1 0 2.069685 -0.294520 2.111930 8 1 0 -0.572111 -0.655839 -1.289160 9 1 0 -0.141057 -1.021282 1.137650 10 1 0 3.767755 0.777284 0.584927 11 1 0 3.206461 1.081324 -1.824512 12 47 0 0.816889 0.577793 -3.786289 13 47 0 -1.016309 0.247573 -5.931182 14 47 0 1.801958 -0.236374 -6.588596 15 47 0 0.676999 2.415600 -5.935790 16 47 0 3.226087 -0.709817 -8.970554 17 47 0 3.552790 -2.415624 -6.886771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401246 0.000000 3 C 2.421998 1.408277 0.000000 4 C 2.771353 2.426268 1.408449 0.000000 5 C 2.356409 2.771439 2.422089 1.401149 0.000000 6 N 1.367895 2.421496 2.810990 2.421314 1.367762 7 H 3.411759 2.171506 1.085743 2.171670 3.411826 8 H 1.084773 2.166346 3.413169 3.855743 3.325354 9 H 2.154878 1.084806 2.178512 3.420923 3.855691 10 H 3.855652 3.420786 2.178460 1.084842 2.155043 11 H 3.325185 3.855875 3.413542 2.166653 1.084832 12 Ag 3.116234 4.455689 5.006954 4.463937 3.127837 13 Ag 5.304984 6.701562 7.565795 7.234421 5.946120 14 Ag 5.918550 7.211122 7.646660 6.904359 5.551855 15 Ag 5.802807 7.105889 7.541880 6.793518 5.427602 16 Ag 8.617989 9.840904 10.136725 9.260920 7.969175 17 Ag 7.130539 8.178004 8.433362 7.687220 6.578612 6 7 8 9 10 6 N 0.000000 7 H 3.896731 0.000000 8 H 2.100053 4.321696 0.000000 9 H 3.392494 2.522852 2.491740 0.000000 10 H 3.392485 2.522686 4.939685 4.338105 0.000000 11 H 2.099604 4.322128 4.193083 4.939761 2.492567 12 Ag 2.196653 6.092570 3.112366 5.264967 5.277777 13 Ag 4.846532 8.631853 4.749929 7.234946 8.101082 14 Ag 4.964636 8.704839 5.822042 8.005390 7.506750 15 Ag 4.833531 8.605239 5.708343 7.906638 7.399770 16 Ag 7.607791 11.150390 8.569307 10.658821 9.685664 17 Ag 6.266605 9.363510 7.172510 8.943156 8.128170 11 12 13 14 15 11 H 0.000000 12 Ag 3.132437 0.000000 13 Ag 5.949090 2.840815 0.000000 14 Ag 5.138624 3.079960 2.934114 0.000000 15 Ag 5.008101 2.831512 2.750937 2.953753 0.000000 16 Ag 7.367122 5.859930 5.305874 2.815318 5.047363 17 Ag 6.162391 5.104771 5.374238 2.811308 5.702216 16 17 16 Ag 0.000000 17 Ag 2.712686 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2046452 0.0964944 0.0761323 Leave Link 202 at Sat May 24 02:23:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1451.7399339594 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:23:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3708 LenP2D= 15673. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:23:58 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:23:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8822.00854134243 Leave Link 401 at Sat May 24 02:24:34 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53238278225 DIIS: error= 4.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53238278225 IErMin= 1 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.30D-05 MaxDP=1.26D-03 OVMax= 2.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.30D-05 CP: 1.00D+00 E= -1122.53243321761 Delta-E= -0.000050435360 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53243321761 IErMin= 2 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-01 0.108D+01 Coeff: -0.840D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.95D-04 DE=-5.04D-05 OVMax= 4.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 1.08D+00 E= -1122.53243381337 Delta-E= -0.000000595756 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53243381337 IErMin= 3 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.557D+00 0.492D+00 Coeff: -0.492D-01 0.557D+00 0.492D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=1.28D-04 DE=-5.96D-07 OVMax= 2.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 1.09D+00 7.03D-01 E= -1122.53243401896 Delta-E= -0.000000205593 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53243401896 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-02 0.902D-01 0.291D+00 0.629D+00 Coeff: -0.999D-02 0.902D-01 0.291D+00 0.629D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=4.21D-05 DE=-2.06D-07 OVMax= 9.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.09D+00 7.18D-01 7.59D-01 E= -1122.53243405286 Delta-E= -0.000000033907 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53243405286 IErMin= 5 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.103D-01 0.114D+00 0.299D+00 0.579D+00 Coeff: -0.198D-02 0.103D-01 0.114D+00 0.299D+00 0.579D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=1.43D-05 DE=-3.39D-08 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.09D+00 7.42D-01 7.65D-01 7.06D-01 E= -1122.53243405489 Delta-E= -0.000000002022 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53243405489 IErMin= 6 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.871D-02 0.303D-01 0.964D-01 0.364D+00 0.518D+00 Coeff: 0.342D-03-0.871D-02 0.303D-01 0.964D-01 0.364D+00 0.518D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=6.42D-06 DE=-2.02D-09 OVMax= 9.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.09D+00 7.46D-01 7.69D-01 7.21D-01 CP: 7.42D-01 E= -1122.53243405475 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 8.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53243405489 IErMin= 7 ErrMin= 8.91D-07 ErrMax= 8.91D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.656D-02 0.534D-02 0.247D-01 0.157D+00 0.310D+00 Coeff-Com: 0.509D+00 Coeff: 0.426D-03-0.656D-02 0.534D-02 0.247D-01 0.157D+00 0.310D+00 Coeff: 0.509D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=2.58D-06 DE= 1.33D-10 OVMax= 3.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.09D+00 7.45D-01 7.71D-01 7.41D-01 CP: 7.29D-01 6.60D-01 E= -1122.53243405544 Delta-E= -0.000000000683 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53243405544 IErMin= 8 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.302D-02-0.141D-02 0.151D-02 0.512D-01 0.126D+00 Coeff-Com: 0.323D+00 0.502D+00 Coeff: 0.227D-03-0.302D-02-0.141D-02 0.151D-02 0.512D-01 0.126D+00 Coeff: 0.323D+00 0.502D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=5.40D-07 DE=-6.83D-10 OVMax= 9.42D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.09D+00 7.45D-01 7.72D-01 7.42D-01 CP: 7.27D-01 6.64D-01 5.88D-01 E= -1122.53243405480 Delta-E= 0.000000000639 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53243405544 IErMin= 9 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 8.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-04-0.494D-03-0.672D-03-0.650D-03 0.552D-02 0.173D-01 Coeff-Com: 0.607D-01 0.155D+00 0.763D+00 Coeff: 0.419D-04-0.494D-03-0.672D-03-0.650D-03 0.552D-02 0.173D-01 Coeff: 0.607D-01 0.155D+00 0.763D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=9.25D-08 DE= 6.39D-10 OVMax= 2.15D-07 SCF Done: E(RB+HF-LYP) = -1122.53243405 A.U. after 9 cycles Convg = 0.4790D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055306009D+02 PE=-5.319483797324D+03 EE= 2.174405898709D+03 Leave Link 502 at Sat May 24 02:32:03 2008, MaxMem= 62914560 cpu: 446.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3708 LenP2D= 15673. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 02:32:30 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 02:32:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:35:10 2008, MaxMem= 62914560 cpu: 158.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58500492D+00 9.95580965D-02-1.92593691D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002003 -0.000007631 0.000025436 2 6 0.000003079 0.000001830 -0.000012326 3 6 -0.000007446 0.000006183 0.000008442 4 6 -0.000010130 -0.000004083 -0.000004108 5 6 0.000032123 0.000021302 -0.000018167 6 7 -0.000121302 -0.000079008 -0.000076499 7 1 -0.000003885 -0.000008393 -0.000002027 8 1 0.000004131 -0.000009582 -0.000004292 9 1 -0.000002530 -0.000009027 -0.000000882 10 1 -0.000004489 0.000000893 0.000000572 11 1 -0.000002098 -0.000003883 0.000001917 12 47 0.000202853 0.000069939 0.000087923 13 47 -0.000032889 0.000066456 -0.000133005 14 47 -0.000157408 -0.000072306 0.000134276 15 47 -0.000025342 0.000047215 0.000080251 16 47 0.000149758 -0.000088102 -0.000070926 17 47 -0.000026428 0.000068198 -0.000016584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202853 RMS 0.000063447 Leave Link 716 at Sat May 24 02:35:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211012 RMS 0.000048142 Search for a local minimum. Step number 35 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 Trust test= 1.39D+00 RLast= 3.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00351 0.00665 0.01067 0.01456 Eigenvalues --- 0.01840 0.01993 0.02021 0.02024 0.02073 Eigenvalues --- 0.02096 0.02102 0.02170 0.02227 0.02790 Eigenvalues --- 0.03311 0.03867 0.05127 0.06000 0.07741 Eigenvalues --- 0.08274 0.09875 0.11462 0.15693 0.15980 Eigenvalues --- 0.16000 0.16011 0.16034 0.16434 0.20077 Eigenvalues --- 0.21959 0.22104 0.23440 0.25006 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40895 Eigenvalues --- 0.41990 0.44543 0.45832 0.51527 0.52776 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28060798D-06. Quartic linear search produced a step of 0.84410. Iteration 1 RMS(Cart)= 0.00988482 RMS(Int)= 0.00019376 Iteration 2 RMS(Cart)= 0.00004716 RMS(Int)= 0.00019128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64797 0.00000 0.00003 -0.00001 0.00003 2.64800 R2 2.58495 0.00001 0.00000 -0.00001 -0.00001 2.58494 R3 2.04992 0.00000 -0.00001 0.00000 -0.00001 2.04991 R4 2.66126 0.00001 0.00004 0.00001 0.00005 2.66131 R5 2.04999 0.00000 0.00000 0.00000 0.00000 2.04998 R6 2.66158 0.00000 -0.00006 0.00002 -0.00005 2.66153 R7 2.05176 0.00000 0.00001 0.00000 0.00001 2.05177 R8 2.64779 -0.00002 0.00011 0.00000 0.00010 2.64789 R9 2.05006 0.00000 0.00000 0.00000 -0.00001 2.05005 R10 2.58470 0.00002 -0.00022 0.00001 -0.00021 2.58449 R11 2.05004 0.00000 -0.00001 0.00001 0.00000 2.05004 R12 4.15107 -0.00009 0.00082 -0.00012 0.00071 4.15178 R13 5.36836 0.00009 -0.00009 0.00293 0.00291 5.37128 R14 5.82028 -0.00008 -0.00403 -0.00507 -0.00915 5.81113 R15 5.54467 -0.00003 0.00499 -0.00010 0.00488 5.54955 R16 5.19852 0.00002 0.00033 0.00038 0.00064 5.19916 R17 5.58178 -0.00006 -0.00293 0.00152 -0.00132 5.58046 R18 5.32018 0.00001 -0.00192 0.00154 -0.00032 5.31986 R19 5.31260 -0.00005 -0.00017 -0.00047 -0.00062 5.31198 R20 9.53813 0.00014 -0.01427 0.00916 -0.00515 9.53298 R21 5.12623 0.00000 0.00151 0.00026 0.00172 5.12796 A1 2.12855 -0.00002 -0.00002 -0.00003 -0.00007 2.12848 A2 2.10690 0.00001 -0.00005 0.00000 -0.00005 2.10685 A3 2.04773 0.00001 0.00007 0.00003 0.00012 2.04785 A4 2.07867 0.00001 -0.00005 -0.00001 -0.00005 2.07862 A5 2.08800 0.00000 0.00008 0.00001 0.00009 2.08809 A6 2.11652 -0.00001 -0.00003 -0.00001 -0.00004 2.11648 A7 2.07596 0.00000 0.00003 0.00003 0.00006 2.07601 A8 2.10361 0.00000 -0.00004 -0.00002 -0.00005 2.10355 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07870 0.00000 -0.00002 -0.00002 -0.00004 2.07866 A11 2.11612 0.00001 0.00000 0.00002 0.00003 2.11615 A12 2.08836 0.00000 0.00002 0.00000 0.00002 2.08838 A13 2.12858 0.00000 -0.00002 -0.00003 -0.00003 2.12855 A14 2.10747 0.00000 -0.00002 -0.00002 -0.00004 2.10743 A15 2.04713 0.00000 0.00004 0.00005 0.00007 2.04720 A16 2.07591 0.00000 0.00008 0.00005 0.00013 2.07605 A17 2.09626 0.00012 -0.00114 0.00030 -0.00075 2.09551 A18 2.11038 -0.00013 0.00103 -0.00036 0.00058 2.11096 A19 2.58448 0.00000 -0.00093 -0.00045 -0.00134 2.58315 A20 2.44009 -0.00001 -0.00506 -0.00190 -0.00709 2.43301 A21 1.06151 -0.00004 0.00003 -0.00054 -0.00053 1.06097 A22 0.97613 -0.00002 0.00071 0.00023 0.00091 0.97705 A23 2.09509 -0.00011 0.00030 -0.00214 -0.00178 2.09330 A24 2.35066 0.00012 0.00014 0.00080 0.00088 2.35154 A25 2.84592 -0.00006 -0.00627 0.00237 -0.00393 2.84200 A26 1.39374 0.00002 0.00314 -0.00103 0.00211 1.39585 A27 1.55914 -0.00006 0.00084 -0.00115 -0.00030 1.55884 A28 3.86551 0.00001 -0.00784 0.00297 -0.00494 3.86058 A29 3.94184 -0.00021 -0.01258 -0.00038 -0.01123 3.93061 A30 2.99230 -0.00015 0.00080 -0.00173 -0.00089 2.99140 A31 3.60573 0.00000 0.00731 -0.00462 0.00273 3.60846 D1 0.00080 0.00000 -0.00006 0.00003 -0.00002 0.00078 D2 3.13949 0.00000 -0.00014 0.00010 -0.00003 3.13946 D3 -3.13753 0.00000 -0.00012 0.00007 -0.00005 -3.13758 D4 0.00116 0.00000 -0.00019 0.00014 -0.00006 0.00110 D5 -0.00041 0.00000 -0.00025 0.00050 0.00024 -0.00017 D6 -3.10423 0.00001 0.00059 0.00067 0.00126 -3.10297 D7 3.13803 0.00000 -0.00020 0.00046 0.00027 3.13830 D8 0.03421 0.00001 0.00064 0.00063 0.00128 0.03549 D9 -0.00063 0.00000 0.00043 -0.00077 -0.00034 -0.00098 D10 3.13865 0.00000 -0.00037 0.00062 0.00024 3.13890 D11 -3.13927 0.00000 0.00051 -0.00084 -0.00034 -3.13961 D12 0.00002 0.00000 -0.00030 0.00055 0.00025 0.00027 D13 0.00011 0.00000 -0.00049 0.00098 0.00049 0.00060 D14 3.13883 0.00000 -0.00040 0.00078 0.00038 3.13921 D15 -3.13918 0.00000 0.00032 -0.00041 -0.00010 -3.13928 D16 -0.00046 0.00000 0.00041 -0.00061 -0.00021 -0.00067 D17 0.00029 0.00000 0.00018 -0.00047 -0.00028 0.00001 D18 3.13805 0.00000 -0.00001 -0.00010 -0.00011 3.13794 D19 -3.13848 0.00000 0.00009 -0.00027 -0.00017 -3.13865 D20 -0.00072 0.00000 -0.00010 0.00009 -0.00001 -0.00072 D21 -0.00015 0.00000 0.00019 -0.00028 -0.00009 -0.00024 D22 3.10336 0.00000 -0.00070 -0.00044 -0.00114 3.10222 D23 -3.13803 0.00000 0.00037 -0.00063 -0.00025 -3.13828 D24 -0.03453 0.00000 -0.00052 -0.00079 -0.00130 -0.03583 D25 -0.08954 -0.00002 0.00083 -0.00263 -0.00174 -0.09128 D26 -2.07370 0.00003 0.01015 0.00176 0.01195 -2.06175 D27 3.09058 -0.00002 0.00171 -0.00247 -0.00069 3.08989 D28 1.10642 0.00003 0.01103 0.00192 0.01300 1.11942 D29 2.65377 0.00003 0.00961 0.00265 0.01235 2.66612 D30 -2.54468 -0.00001 -0.00368 -0.00238 -0.00595 -2.55063 D31 0.25746 -0.00003 -0.01160 0.00132 -0.01020 0.24726 D32 1.70403 -0.00007 -0.00045 -0.00249 -0.00293 1.70110 D33 -1.12457 0.00004 -0.00495 0.00214 -0.00282 -1.12739 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.046847 0.001800 NO RMS Displacement 0.009910 0.001200 NO Predicted change in Energy=-2.496455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:35:15 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374400 -0.358359 -0.851571 2 6 0 0.622749 -0.565470 0.511867 3 6 0 1.856704 -0.155949 1.053133 4 6 0 2.805435 0.449105 0.206098 5 6 0 2.494392 0.626558 -1.148571 6 7 0 1.295787 0.229532 -1.674103 7 1 0 2.072568 -0.302878 2.107013 8 1 0 -0.568422 -0.660173 -1.295099 9 1 0 -0.135696 -1.033621 1.130249 10 1 0 3.766756 0.780662 0.583997 11 1 0 3.203890 1.092526 -1.824107 12 47 0 0.813503 0.590132 -3.786994 13 47 0 -1.023589 0.259798 -5.930580 14 47 0 1.796702 -0.237829 -6.580585 15 47 0 0.679695 2.420400 -5.942902 16 47 0 3.226655 -0.722745 -8.956538 17 47 0 3.549172 -2.417569 -6.861981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401262 0.000000 3 C 2.422002 1.408304 0.000000 4 C 2.771388 2.426308 1.408420 0.000000 5 C 2.356403 2.771468 2.422079 1.401202 0.000000 6 N 1.367892 2.421461 2.810879 2.421241 1.367651 7 H 3.411755 2.171502 1.085748 2.171646 3.411835 8 H 1.084768 2.166329 3.413161 3.855774 3.325354 9 H 2.154945 1.084805 2.178511 3.420932 3.855720 10 H 3.855685 3.420827 2.178446 1.084839 2.155099 11 H 3.325192 3.855906 3.413518 2.166677 1.084832 12 Ag 3.115951 4.455559 5.007168 4.464579 3.128576 13 Ag 5.304038 6.700493 7.565790 7.235750 5.947967 14 Ag 5.904157 7.196415 7.634393 6.895541 5.544431 15 Ag 5.808300 7.112151 7.547677 6.798160 5.431077 16 Ag 8.599919 9.821188 10.118870 9.246867 7.957460 17 Ag 7.102432 8.146647 8.404070 7.663466 6.559140 6 7 8 9 10 6 N 0.000000 7 H 3.896625 0.000000 8 H 2.100117 4.321672 0.000000 9 H 3.392505 2.522793 2.491792 0.000000 10 H 3.392411 2.522679 4.939714 4.338104 0.000000 11 H 2.099551 4.322122 4.193106 4.939792 2.492597 12 Ag 2.197029 6.092785 3.111675 5.264678 5.278595 13 Ag 4.847475 8.631668 4.747758 7.233021 8.102988 14 Ag 4.954080 8.692220 5.805906 7.989018 7.499978 15 Ag 4.837573 8.611473 5.714000 7.913570 7.403992 16 Ag 7.594007 11.131503 8.550097 10.636979 9.673352 17 Ag 6.244915 9.332477 7.143752 8.908945 8.106702 11 12 13 14 15 11 H 0.000000 12 Ag 3.133572 0.000000 13 Ag 5.952153 2.842356 0.000000 14 Ag 5.135573 3.075119 2.936696 0.000000 15 Ag 5.009918 2.831205 2.751277 2.953054 0.000000 16 Ag 7.359844 5.854155 5.309085 2.815148 5.044638 17 Ag 6.149810 5.097617 5.380143 2.810979 5.699522 16 17 16 Ag 0.000000 17 Ag 2.713598 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2036864 0.0969085 0.0762491 Leave Link 202 at Sat May 24 02:35:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.1423765196 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:35:19 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15681. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:35:37 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:35:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.66370023388 Leave Link 401 at Sat May 24 02:36:14 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53237875703 DIIS: error= 4.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53237875703 IErMin= 1 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.45D-03 OVMax= 2.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.25D-05 CP: 1.00D+00 E= -1122.53243645790 Delta-E= -0.000057700874 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53243645790 IErMin= 2 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.877D-01 0.109D+01 Coeff: -0.877D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.01D-04 DE=-5.77D-05 OVMax= 3.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.10D-06 CP: 1.00D+00 1.09D+00 E= -1122.53243724531 Delta-E= -0.000000787403 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53243724531 IErMin= 3 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.494D+00 0.551D+00 Coeff: -0.450D-01 0.494D+00 0.551D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=9.23D-05 DE=-7.87D-07 OVMax= 2.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.10D+00 7.30D-01 E= -1122.53243735950 Delta-E= -0.000000114192 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53243735950 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.995D-01 0.373D+00 0.538D+00 Coeff: -0.111D-01 0.995D-01 0.373D+00 0.538D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=5.53D-05 DE=-1.14D-07 OVMax= 9.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 7.57D-01 6.91D-01 E= -1122.53243740922 Delta-E= -0.000000049719 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53243740922 IErMin= 5 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.208D-01 0.181D+00 0.316D+00 0.485D+00 Coeff: -0.315D-02 0.208D-01 0.181D+00 0.316D+00 0.485D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=2.26D-05 DE=-4.97D-08 OVMax= 3.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.10D+00 7.77D-01 6.90D-01 7.14D-01 E= -1122.53243741317 Delta-E= -0.000000003951 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53243741317 IErMin= 6 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 4.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.832D-02 0.378D-01 0.841D-01 0.288D+00 0.598D+00 Coeff: 0.315D-03-0.832D-02 0.378D-01 0.841D-01 0.288D+00 0.598D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.82D-06 DE=-3.95D-09 OVMax= 9.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.10D+00 7.84D-01 6.95D-01 7.02D-01 CP: 7.41D-01 E= -1122.53243741314 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53243741317 IErMin= 7 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.630D-02 0.465D-02 0.179D-01 0.111D+00 0.315D+00 Coeff-Com: 0.558D+00 Coeff: 0.429D-03-0.630D-02 0.465D-02 0.179D-01 0.111D+00 0.315D+00 Coeff: 0.558D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.95D-06 DE= 3.09D-11 OVMax= 4.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.10D+00 7.84D-01 6.98D-01 7.25D-01 CP: 7.51D-01 6.39D-01 E= -1122.53243741356 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53243741356 IErMin= 8 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 8.11D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.308D-02-0.182D-02 0.162D-02 0.389D-01 0.133D+00 Coeff-Com: 0.342D+00 0.489D+00 Coeff: 0.238D-03-0.308D-02-0.182D-02 0.162D-02 0.389D-01 0.133D+00 Coeff: 0.342D+00 0.489D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=6.19D-07 DE=-4.24D-10 OVMax= 1.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.10D+00 7.84D-01 6.98D-01 7.27D-01 CP: 7.47D-01 6.52D-01 6.11D-01 E= -1122.53243741345 Delta-E= 0.000000000108 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53243741356 IErMin= 9 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 9.48D-14 BMatP= 8.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-04-0.378D-03-0.762D-03-0.511D-03 0.233D-02 0.119D-01 Coeff-Com: 0.498D-01 0.132D+00 0.805D+00 Coeff: 0.342D-04-0.378D-03-0.762D-03-0.511D-03 0.233D-02 0.119D-01 Coeff: 0.498D-01 0.132D+00 0.805D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=9.12D-08 DE= 1.08D-10 OVMax= 2.34D-07 SCF Done: E(RB+HF-LYP) = -1122.53243741 A.U. after 9 cycles Convg = 0.4739D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054880309D+02 PE=-5.320284264066D+03 EE= 2.174803962102D+03 Leave Link 502 at Sat May 24 02:43:42 2008, MaxMem= 62914560 cpu: 446.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15681. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 02:44:09 2008, MaxMem= 62914560 cpu: 26.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 02:44:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:46:50 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57857520D+00 1.03688703D-01-1.92444355D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019699 -0.000011460 0.000094836 2 6 0.000015053 0.000020145 -0.000028075 3 6 -0.000001735 -0.000055839 0.000017054 4 6 -0.000024936 0.000018855 -0.000031801 5 6 0.000101837 0.000025965 0.000023042 6 7 -0.000246058 -0.000051553 -0.000179413 7 1 -0.000009828 0.000008259 -0.000000830 8 1 0.000001340 -0.000001047 -0.000011513 9 1 -0.000007721 -0.000006828 -0.000003060 10 1 -0.000005156 0.000007050 0.000001431 11 1 -0.000010515 0.000004729 -0.000000363 12 47 0.000209442 -0.000005183 0.000122511 13 47 0.000065555 0.000092990 -0.000088874 14 47 -0.000187545 -0.000053265 0.000111138 15 47 -0.000051128 0.000048189 0.000080393 16 47 0.000159047 -0.000133525 -0.000036302 17 47 -0.000027353 0.000092519 -0.000070173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246058 RMS 0.000079719 Leave Link 716 at Sat May 24 02:46:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204243 RMS 0.000051300 Search for a local minimum. Step number 36 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.35D+00 RLast= 3.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00417 0.00450 0.00982 0.01430 Eigenvalues --- 0.01741 0.01993 0.02020 0.02024 0.02075 Eigenvalues --- 0.02099 0.02108 0.02162 0.02235 0.02862 Eigenvalues --- 0.03230 0.03830 0.05154 0.06043 0.07696 Eigenvalues --- 0.08326 0.09810 0.11464 0.15399 0.15980 Eigenvalues --- 0.16000 0.16008 0.16044 0.16434 0.20286 Eigenvalues --- 0.21992 0.22107 0.23617 0.25164 0.35286 Eigenvalues --- 0.35399 0.35405 0.35409 0.35425 0.40917 Eigenvalues --- 0.42012 0.44560 0.45847 0.51580 0.53041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36479434D-06. Quartic linear search produced a step of 0.68106. Iteration 1 RMS(Cart)= 0.00817006 RMS(Int)= 0.00009287 Iteration 2 RMS(Cart)= 0.00003521 RMS(Int)= 0.00009305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 -0.00001 0.00002 -0.00001 0.00002 2.64803 R2 2.58494 0.00002 0.00000 -0.00002 -0.00002 2.58492 R3 2.04991 0.00000 -0.00001 0.00000 -0.00001 2.04990 R4 2.66131 0.00000 0.00004 -0.00003 0.00001 2.66132 R5 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R6 2.66153 0.00001 -0.00004 0.00002 -0.00003 2.66150 R7 2.05177 0.00000 0.00001 0.00000 0.00000 2.05177 R8 2.64789 -0.00004 0.00007 -0.00002 0.00004 2.64792 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58449 0.00007 -0.00014 0.00010 -0.00005 2.58444 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15178 -0.00014 0.00048 -0.00062 -0.00014 4.15165 R13 5.37128 0.00002 0.00198 0.00167 0.00369 5.37497 R14 5.81113 -0.00002 -0.00623 -0.00166 -0.00791 5.80322 R15 5.54955 -0.00008 0.00332 -0.00162 0.00170 5.55125 R16 5.19916 0.00000 0.00044 0.00001 0.00041 5.19957 R17 5.58046 -0.00006 -0.00090 0.00174 0.00088 5.58134 R18 5.31986 0.00003 -0.00022 0.00163 0.00143 5.32129 R19 5.31198 -0.00004 -0.00042 -0.00048 -0.00090 5.31108 R20 9.53298 0.00015 -0.00351 0.01109 0.00757 9.54056 R21 5.12796 -0.00007 0.00117 -0.00049 0.00066 5.12862 A1 2.12848 0.00000 -0.00005 0.00002 -0.00004 2.12845 A2 2.10685 0.00001 -0.00003 0.00004 0.00001 2.10686 A3 2.04785 -0.00001 0.00008 -0.00006 0.00003 2.04787 A4 2.07862 0.00002 -0.00003 0.00003 0.00000 2.07862 A5 2.08809 -0.00001 0.00006 -0.00002 0.00004 2.08813 A6 2.11648 -0.00001 -0.00003 -0.00002 -0.00005 2.11643 A7 2.07601 -0.00001 0.00004 -0.00003 0.00001 2.07603 A8 2.10355 0.00001 -0.00004 0.00002 -0.00002 2.10353 A9 2.10362 0.00000 0.00000 0.00001 0.00001 2.10362 A10 2.07866 0.00001 -0.00003 0.00001 -0.00002 2.07864 A11 2.11615 0.00000 0.00002 0.00000 0.00002 2.11616 A12 2.08838 -0.00001 0.00001 -0.00001 0.00000 2.08838 A13 2.12855 0.00000 -0.00002 0.00001 0.00000 2.12855 A14 2.10743 0.00001 -0.00003 0.00002 -0.00001 2.10742 A15 2.04720 -0.00001 0.00005 -0.00003 0.00001 2.04722 A16 2.07605 -0.00002 0.00009 -0.00005 0.00004 2.07609 A17 2.09551 0.00019 -0.00051 0.00070 0.00023 2.09574 A18 2.11096 -0.00017 0.00040 -0.00066 -0.00031 2.11065 A19 2.58315 -0.00001 -0.00091 -0.00044 -0.00135 2.58180 A20 2.43301 0.00002 -0.00483 0.00017 -0.00472 2.42828 A21 1.06097 -0.00002 -0.00036 -0.00027 -0.00063 1.06034 A22 0.97705 -0.00001 0.00062 -0.00005 0.00057 0.97762 A23 2.09330 -0.00009 -0.00121 -0.00197 -0.00317 2.09014 A24 2.35154 0.00012 0.00060 0.00118 0.00175 2.35329 A25 2.84200 -0.00005 -0.00267 0.00324 0.00055 2.84255 A26 1.39585 0.00001 0.00144 -0.00146 -0.00002 1.39583 A27 1.55884 -0.00005 -0.00020 -0.00125 -0.00144 1.55740 A28 3.86058 0.00001 -0.00336 0.00427 0.00089 3.86146 A29 3.93061 -0.00020 -0.00765 0.00306 -0.00374 3.92686 A30 2.99140 -0.00013 -0.00061 -0.00188 -0.00248 2.98892 A31 3.60846 -0.00001 0.00186 -0.00510 -0.00320 3.60526 D1 0.00078 0.00000 -0.00001 -0.00001 -0.00002 0.00076 D2 3.13946 0.00000 -0.00002 -0.00004 -0.00006 3.13940 D3 -3.13758 0.00000 -0.00003 -0.00008 -0.00011 -3.13769 D4 0.00110 0.00000 -0.00004 -0.00010 -0.00014 0.00096 D5 -0.00017 -0.00001 0.00016 -0.00030 -0.00014 -0.00030 D6 -3.10297 0.00000 0.00086 0.00025 0.00111 -3.10187 D7 3.13830 0.00000 0.00018 -0.00024 -0.00005 3.13824 D8 0.03549 0.00000 0.00087 0.00031 0.00119 0.03668 D9 -0.00098 0.00001 -0.00023 0.00050 0.00026 -0.00072 D10 3.13890 -0.00001 0.00017 -0.00046 -0.00030 3.13860 D11 -3.13961 0.00001 -0.00023 0.00052 0.00029 -3.13932 D12 0.00027 -0.00001 0.00017 -0.00044 -0.00027 0.00000 D13 0.00060 -0.00001 0.00033 -0.00066 -0.00033 0.00027 D14 3.13921 -0.00001 0.00026 -0.00055 -0.00030 3.13891 D15 -3.13928 0.00000 -0.00007 0.00030 0.00023 -3.13905 D16 -0.00067 0.00000 -0.00014 0.00041 0.00026 -0.00040 D17 0.00001 0.00001 -0.00019 0.00036 0.00017 0.00019 D18 3.13794 0.00000 -0.00008 0.00011 0.00003 3.13797 D19 -3.13865 0.00001 -0.00012 0.00025 0.00014 -3.13851 D20 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D21 -0.00024 0.00000 -0.00006 0.00013 0.00006 -0.00018 D22 3.10222 0.00000 -0.00078 -0.00040 -0.00118 3.10103 D23 -3.13828 0.00001 -0.00017 0.00036 0.00020 -3.13808 D24 -0.03583 0.00001 -0.00089 -0.00016 -0.00104 -0.03687 D25 -0.09128 0.00000 -0.00118 -0.00126 -0.00240 -0.09368 D26 -2.06175 0.00001 0.00814 0.00001 0.00817 -2.05358 D27 3.08989 0.00000 -0.00047 -0.00071 -0.00114 3.08875 D28 1.11942 0.00002 0.00885 0.00056 0.00943 1.12884 D29 2.66612 -0.00001 0.00841 -0.00043 0.00803 2.67415 D30 -2.55063 -0.00001 -0.00405 -0.00127 -0.00527 -2.55590 D31 0.24726 -0.00003 -0.00695 0.00347 -0.00344 0.24382 D32 1.70110 -0.00005 -0.00200 -0.00172 -0.00371 1.69738 D33 -1.12739 0.00005 -0.00192 0.00320 0.00126 -1.12614 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.038995 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-1.849999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:46:55 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376502 -0.360922 -0.855385 2 6 0 0.625895 -0.571303 0.507374 3 6 0 1.858851 -0.159820 1.049449 4 6 0 2.805443 0.450712 0.203976 5 6 0 2.493475 0.631141 -1.150107 6 7 0 1.295940 0.232041 -1.676438 7 1 0 2.075350 -0.308965 2.102890 8 1 0 -0.565546 -0.664236 -1.299520 9 1 0 -0.130982 -1.043407 1.124672 10 1 0 3.765819 0.784181 0.582593 11 1 0 3.201333 1.101307 -1.824454 12 47 0 0.811700 0.599544 -3.787617 13 47 0 -1.027893 0.268049 -5.931472 14 47 0 1.793783 -0.235609 -6.574848 15 47 0 0.678878 2.426162 -5.946182 16 47 0 3.231562 -0.733610 -8.944258 17 47 0 3.540594 -2.421144 -6.841345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401275 0.000000 3 C 2.422022 1.408312 0.000000 4 C 2.771417 2.426313 1.408407 0.000000 5 C 2.356401 2.771457 2.422068 1.401221 0.000000 6 N 1.367881 2.421437 2.810851 2.421234 1.367624 7 H 3.411770 2.171499 1.085750 2.171639 3.411835 8 H 1.084762 2.166341 3.413179 3.855798 3.325348 9 H 2.154983 1.084805 2.178490 3.420916 3.855711 10 H 3.855712 3.420835 2.178444 1.084838 2.155118 11 H 3.325188 3.855895 3.413505 2.166686 1.084832 12 Ag 3.116067 4.455598 5.007031 4.464300 3.128230 13 Ag 5.304205 6.700617 7.566348 7.236820 5.949228 14 Ag 5.893780 7.185717 7.624951 6.888175 5.537927 15 Ag 5.811667 7.115897 7.551059 6.800671 5.432973 16 Ag 8.586043 9.805570 10.103848 9.234413 7.947081 17 Ag 7.077267 8.119179 8.378930 7.643596 6.542407 6 7 8 9 10 6 N 0.000000 7 H 3.896599 0.000000 8 H 2.100122 4.321682 0.000000 9 H 3.392505 2.522739 2.491851 0.000000 10 H 3.392401 2.522688 4.939735 4.338085 0.000000 11 H 2.099537 4.322121 4.193099 4.939784 2.492607 12 Ag 2.196957 6.092640 3.112005 5.264838 5.278224 13 Ag 4.848382 8.632151 4.747410 7.232810 8.104265 14 Ag 4.945803 8.682615 5.794760 7.977460 7.493856 15 Ag 4.840004 8.615022 5.717571 7.917750 7.406093 16 Ag 7.582897 11.115603 8.536092 10.620077 9.661781 17 Ag 6.225282 9.306319 7.117510 8.878968 8.089481 11 12 13 14 15 11 H 0.000000 12 Ag 3.133069 0.000000 13 Ag 5.953845 2.844311 0.000000 14 Ag 5.131744 3.070933 2.937594 0.000000 15 Ag 5.010655 2.830827 2.751497 2.953517 0.000000 16 Ag 7.352513 5.850127 5.312547 2.815904 5.048645 17 Ag 6.139378 5.088878 5.378727 2.810504 5.699747 16 17 16 Ag 0.000000 17 Ag 2.713948 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029014 0.0972392 0.0763546 Leave Link 202 at Sat May 24 02:47:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.4832134937 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:47:02 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:47:20 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:47:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.38503664431 Leave Link 401 at Sat May 24 02:47:57 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53240296360 DIIS: error= 3.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53240296360 IErMin= 1 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.00D-05 MaxDP=1.12D-03 OVMax= 1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-05 CP: 1.00D+00 E= -1122.53243930913 Delta-E= -0.000036345537 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53243930913 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-01 0.109D+01 Coeff: -0.893D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=1.63D-04 DE=-3.63D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.97D-06 CP: 1.00D+00 1.09D+00 E= -1122.53243980742 Delta-E= -0.000000498284 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53243980742 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.511D+00 0.536D+00 Coeff: -0.466D-01 0.511D+00 0.536D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=1.24D-04 DE=-4.98D-07 OVMax= 1.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 1.10D+00 7.45D-01 E= -1122.53243986711 Delta-E= -0.000000059692 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53243986711 IErMin= 4 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.973D-01 0.399D+00 0.515D+00 Coeff: -0.110D-01 0.973D-01 0.399D+00 0.515D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=5.96D-05 DE=-5.97D-08 OVMax= 8.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.69D-07 CP: 1.00D+00 1.10D+00 7.70D-01 6.87D-01 E= -1122.53243990840 Delta-E= -0.000000041294 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53243990840 IErMin= 5 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.159D-01 0.178D+00 0.273D+00 0.535D+00 Coeff: -0.267D-02 0.159D-01 0.178D+00 0.273D+00 0.535D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=1.10D-05 DE=-4.13D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.10D+00 7.96D-01 6.62D-01 7.21D-01 E= -1122.53243990991 Delta-E= -0.000000001505 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53243990991 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.938D-02 0.323D-01 0.632D-01 0.289D+00 0.624D+00 Coeff: 0.463D-03-0.938D-02 0.323D-01 0.632D-01 0.289D+00 0.624D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.78D-06 DE=-1.51D-09 OVMax= 3.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 1.10D+00 8.01D-01 6.71D-01 7.27D-01 CP: 7.74D-01 E= -1122.53243990984 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53243990991 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.508D-02-0.157D-02 0.439D-02 0.782D-01 0.244D+00 Coeff-Com: 0.680D+00 Coeff: 0.384D-03-0.508D-02-0.157D-02 0.439D-02 0.782D-01 0.244D+00 Coeff: 0.680D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=7.72D-07 DE= 7.32D-11 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.10D+00 8.00D-01 6.75D-01 7.48D-01 CP: 7.63D-01 6.86D-01 E= -1122.53243991078 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53243991078 IErMin= 8 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.132D-02-0.142D-02-0.107D-03 0.164D-01 0.569D-01 Coeff-Com: 0.207D+00 0.722D+00 Coeff: 0.107D-03-0.132D-02-0.142D-02-0.107D-03 0.164D-01 0.569D-01 Coeff: 0.207D+00 0.722D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=1.27D-07 DE=-9.42D-10 OVMax= 3.72D-07 SCF Done: E(RB+HF-LYP) = -1122.53243991 A.U. after 8 cycles Convg = 0.6880D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054548161D+02 PE=-5.320962423143D+03 EE= 2.175141314922D+03 Leave Link 502 at Sat May 24 02:54:40 2008, MaxMem= 62914560 cpu: 401.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 02:55:07 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 02:55:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 02:57:47 2008, MaxMem= 62914560 cpu: 158.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57182028D+00 1.07407184D-01-1.92304526D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030156 -0.000028873 0.000114211 2 6 0.000021650 0.000008295 -0.000036793 3 6 -0.000028884 -0.000012143 0.000034901 4 6 -0.000015332 0.000000638 -0.000054118 5 6 0.000122385 0.000035858 0.000051869 6 7 -0.000276279 -0.000000908 -0.000186201 7 1 -0.000003423 -0.000005631 -0.000005340 8 1 -0.000002974 0.000004365 -0.000012893 9 1 -0.000009565 -0.000009403 -0.000007273 10 1 -0.000003263 0.000004913 0.000001249 11 1 -0.000009883 0.000004816 -0.000000325 12 47 0.000156609 -0.000069733 0.000088353 13 47 0.000141566 0.000122320 -0.000032057 14 47 -0.000191980 -0.000048517 0.000068257 15 47 -0.000059496 0.000039060 0.000068753 16 47 0.000142832 -0.000139319 0.000007143 17 47 -0.000014120 0.000094263 -0.000099736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276279 RMS 0.000081462 Leave Link 716 at Sat May 24 02:57:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189737 RMS 0.000049900 Search for a local minimum. Step number 37 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 Trust test= 1.35D+00 RLast= 2.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00317 0.00508 0.00993 0.01418 Eigenvalues --- 0.01705 0.01992 0.02018 0.02025 0.02066 Eigenvalues --- 0.02098 0.02107 0.02157 0.02262 0.02907 Eigenvalues --- 0.03153 0.03807 0.05378 0.06089 0.07639 Eigenvalues --- 0.08280 0.09853 0.11452 0.14685 0.15976 Eigenvalues --- 0.16000 0.16007 0.16044 0.16432 0.19734 Eigenvalues --- 0.22010 0.22112 0.22812 0.25151 0.35286 Eigenvalues --- 0.35399 0.35405 0.35410 0.35425 0.40922 Eigenvalues --- 0.42011 0.44564 0.45862 0.51578 0.53158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94942895D-06. Quartic linear search produced a step of 1.15443. Iteration 1 RMS(Cart)= 0.01190794 RMS(Int)= 0.00007194 Iteration 2 RMS(Cart)= 0.00007089 RMS(Int)= 0.00005699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 -0.00002 0.00003 -0.00004 -0.00001 2.64802 R2 2.58492 0.00003 -0.00002 0.00003 0.00001 2.58493 R3 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R4 2.66132 0.00000 0.00002 -0.00001 0.00001 2.66134 R5 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R6 2.66150 0.00002 -0.00003 0.00003 0.00000 2.66150 R7 2.05177 0.00000 0.00001 -0.00001 0.00000 2.05177 R8 2.64792 -0.00005 0.00004 -0.00005 -0.00001 2.64791 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58444 0.00010 -0.00006 0.00012 0.00006 2.58449 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15165 -0.00013 -0.00016 -0.00043 -0.00058 4.15106 R13 5.37497 -0.00004 0.00426 -0.00113 0.00315 5.37812 R14 5.80322 0.00002 -0.00913 0.00268 -0.00646 5.79677 R15 5.55125 -0.00010 0.00196 -0.00065 0.00130 5.55255 R16 5.19957 -0.00002 0.00048 -0.00039 0.00007 5.19964 R17 5.58134 -0.00004 0.00101 -0.00070 0.00032 5.58166 R18 5.32129 0.00002 0.00165 0.00030 0.00196 5.32325 R19 5.31108 -0.00002 -0.00104 0.00005 -0.00098 5.31010 R20 9.54056 0.00012 0.00874 0.00241 0.01116 9.55172 R21 5.12862 -0.00010 0.00076 -0.00069 0.00006 5.12868 A1 2.12845 0.00000 -0.00004 0.00003 -0.00002 2.12843 A2 2.10686 0.00001 0.00001 0.00001 0.00002 2.10688 A3 2.04787 -0.00001 0.00003 -0.00004 0.00000 2.04787 A4 2.07862 0.00002 0.00001 0.00002 0.00003 2.07865 A5 2.08813 -0.00002 0.00005 -0.00004 0.00001 2.08813 A6 2.11643 0.00000 -0.00005 0.00002 -0.00003 2.11640 A7 2.07603 -0.00001 0.00002 -0.00002 -0.00001 2.07602 A8 2.10353 0.00001 -0.00002 0.00002 0.00000 2.10353 A9 2.10362 0.00000 0.00001 0.00000 0.00001 2.10363 A10 2.07864 0.00001 -0.00003 0.00002 0.00000 2.07863 A11 2.11616 0.00000 0.00002 0.00000 0.00003 2.11619 A12 2.08838 -0.00001 0.00000 -0.00003 -0.00002 2.08836 A13 2.12855 0.00000 0.00000 0.00000 0.00001 2.12856 A14 2.10742 0.00001 -0.00002 0.00000 -0.00001 2.10740 A15 2.04722 -0.00001 0.00002 -0.00001 0.00000 2.04722 A16 2.07609 -0.00003 0.00005 -0.00006 -0.00001 2.07608 A17 2.09574 0.00019 0.00026 0.00031 0.00060 2.09634 A18 2.11065 -0.00016 -0.00036 -0.00024 -0.00063 2.11002 A19 2.58180 -0.00001 -0.00156 -0.00110 -0.00269 2.57911 A20 2.42828 0.00004 -0.00545 0.00051 -0.00501 2.42327 A21 1.06034 0.00000 -0.00073 0.00008 -0.00061 1.05973 A22 0.97762 0.00000 0.00066 -0.00029 0.00040 0.97802 A23 2.09014 -0.00007 -0.00366 -0.00092 -0.00458 2.08555 A24 2.35329 0.00011 0.00202 0.00175 0.00373 2.35702 A25 2.84255 -0.00005 0.00063 -0.00029 0.00032 2.84287 A26 1.39583 0.00001 -0.00003 0.00028 0.00023 1.39606 A27 1.55740 -0.00004 -0.00166 -0.00059 -0.00225 1.55514 A28 3.86146 0.00000 0.00102 0.00034 0.00136 3.86282 A29 3.92686 -0.00018 -0.00432 -0.00117 -0.00499 3.92187 A30 2.98892 -0.00011 -0.00286 -0.00113 -0.00398 2.98494 A31 3.60526 0.00000 -0.00370 0.00026 -0.00339 3.60187 D1 0.00076 0.00001 -0.00003 0.00005 0.00003 0.00079 D2 3.13940 0.00000 -0.00006 0.00004 -0.00002 3.13938 D3 -3.13769 0.00000 -0.00013 0.00018 0.00005 -3.13764 D4 0.00096 0.00000 -0.00017 0.00016 0.00000 0.00095 D5 -0.00030 0.00000 -0.00016 0.00024 0.00008 -0.00023 D6 -3.10187 -0.00001 0.00128 -0.00025 0.00103 -3.10084 D7 3.13824 0.00000 -0.00006 0.00012 0.00006 3.13830 D8 0.03668 0.00000 0.00138 -0.00037 0.00101 0.03769 D9 -0.00072 0.00000 0.00030 -0.00046 -0.00016 -0.00089 D10 3.13860 0.00000 -0.00035 0.00040 0.00005 3.13865 D11 -3.13932 0.00000 0.00033 -0.00045 -0.00011 -3.13943 D12 0.00000 0.00000 -0.00031 0.00042 0.00010 0.00010 D13 0.00027 0.00000 -0.00038 0.00058 0.00019 0.00046 D14 3.13891 0.00000 -0.00034 0.00046 0.00011 3.13903 D15 -3.13905 0.00000 0.00027 -0.00029 -0.00002 -3.13907 D16 -0.00040 0.00000 0.00030 -0.00041 -0.00010 -0.00051 D17 0.00019 0.00000 0.00020 -0.00029 -0.00009 0.00010 D18 3.13797 0.00000 0.00004 -0.00010 -0.00007 3.13790 D19 -3.13851 0.00000 0.00016 -0.00018 -0.00001 -3.13852 D20 -0.00072 0.00000 0.00000 0.00002 0.00001 -0.00071 D21 -0.00018 0.00000 0.00007 -0.00011 -0.00005 -0.00022 D22 3.10103 0.00001 -0.00137 0.00039 -0.00098 3.10006 D23 -3.13808 0.00000 0.00023 -0.00030 -0.00007 -3.13815 D24 -0.03687 0.00001 -0.00121 0.00020 -0.00100 -0.03787 D25 -0.09368 0.00003 -0.00278 0.00402 0.00128 -0.09241 D26 -2.05358 0.00001 0.00943 0.00589 0.01532 -2.03827 D27 3.08875 0.00002 -0.00132 0.00352 0.00223 3.09098 D28 1.12884 0.00000 0.01088 0.00539 0.01627 1.14512 D29 2.67415 -0.00004 0.00927 0.00077 0.01009 2.68424 D30 -2.55590 0.00000 -0.00608 -0.00150 -0.00754 -2.56344 D31 0.24382 -0.00003 -0.00397 -0.00142 -0.00534 0.23849 D32 1.69738 -0.00003 -0.00429 0.00001 -0.00428 1.69310 D33 -1.12614 0.00005 0.00145 0.00097 0.00240 -1.12374 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.045969 0.001800 NO RMS Displacement 0.011943 0.001200 NO Predicted change in Energy=-1.550412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 02:57:52 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380446 -0.365799 -0.861062 2 6 0 0.630660 -0.581034 0.500783 3 6 0 1.860996 -0.164819 1.045210 4 6 0 2.804323 0.455030 0.202877 5 6 0 2.491716 0.639952 -1.150445 6 7 0 1.296649 0.236361 -1.679040 7 1 0 2.078042 -0.317635 2.098010 8 1 0 -0.559669 -0.672551 -1.306924 9 1 0 -0.123623 -1.060418 1.115645 10 1 0 3.762646 0.792299 0.583328 11 1 0 3.197051 1.117337 -1.822360 12 47 0 0.811465 0.613065 -3.788057 13 47 0 -1.032187 0.281688 -5.930658 14 47 0 1.789148 -0.233317 -6.569681 15 47 0 0.681793 2.434080 -5.950782 16 47 0 3.236069 -0.751116 -8.930498 17 47 0 3.525178 -2.429003 -6.817019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401270 0.000000 3 C 2.422043 1.408319 0.000000 4 C 2.771445 2.426312 1.408404 0.000000 5 C 2.356425 2.771442 2.422058 1.401214 0.000000 6 N 1.367886 2.421426 2.810866 2.421262 1.367655 7 H 3.411783 2.171504 1.085749 2.171641 3.411827 8 H 1.084760 2.166347 3.413201 3.855824 3.325372 9 H 2.154984 1.084807 2.178479 3.420906 3.855700 10 H 3.855740 3.420848 2.178459 1.084839 2.155097 11 H 3.325215 3.855882 3.413491 2.166673 1.084834 12 Ag 3.116287 4.455638 5.006703 4.463632 3.127452 13 Ag 5.302411 6.698715 7.565223 7.236651 5.949510 14 Ag 5.881353 7.173177 7.615537 6.882728 5.533924 15 Ag 5.816819 7.121532 7.555706 6.803624 5.434883 16 Ag 8.568480 9.786018 10.087086 9.222784 7.938410 17 Ag 7.044116 8.083530 8.349292 7.623400 6.526607 6 7 8 9 10 6 N 0.000000 7 H 3.896613 0.000000 8 H 2.100121 4.321696 0.000000 9 H 3.392503 2.522716 2.491870 0.000000 10 H 3.392420 2.522719 4.939762 4.338089 0.000000 11 H 2.099568 4.322110 4.193128 4.939774 2.492565 12 Ag 2.196648 6.092307 3.112690 5.265095 5.277366 13 Ag 4.847864 8.630888 4.744761 7.230292 8.104514 14 Ag 4.937765 8.672914 5.779834 7.962853 7.490802 15 Ag 4.843119 8.620006 5.723443 7.924305 7.408218 16 Ag 7.571004 11.097609 8.516612 10.597556 9.652580 17 Ag 6.202366 9.275227 7.080413 8.838209 8.074547 11 12 13 14 15 11 H 0.000000 12 Ag 3.131976 0.000000 13 Ag 5.955072 2.845980 0.000000 14 Ag 5.132594 3.067516 2.938284 0.000000 15 Ag 5.010410 2.830246 2.751532 2.953688 0.000000 16 Ag 7.349712 5.846742 5.318246 2.816941 5.054553 17 Ag 6.134396 5.078684 5.376157 2.809985 5.699542 16 17 16 Ag 0.000000 17 Ag 2.713978 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2020295 0.0976035 0.0764724 Leave Link 202 at Sat May 24 02:57:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8738769013 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 02:57:55 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 02:58:12 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 02:58:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.06695017442 Leave Link 401 at Sat May 24 02:58:49 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53233271181 DIIS: error= 6.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53233271181 IErMin= 1 ErrMin= 6.87D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=2.06D-03 OVMax= 3.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.00D-05 CP: 1.00D+00 E= -1122.53244029530 Delta-E= -0.000107583481 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53244029530 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.945D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.944D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.80D-04 DE=-1.08D-04 OVMax= 4.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.10D+00 E= -1122.53244189950 Delta-E= -0.000001604210 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53244189950 IErMin= 3 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-01 0.343D+00 0.690D+00 Coeff: -0.332D-01 0.343D+00 0.690D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=1.37D-04 DE=-1.60D-06 OVMax= 2.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 1.10D+00 8.31D-01 E= -1122.53244190829 Delta-E= -0.000000008784 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53244190829 IErMin= 3 ErrMin= 2.93D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-02 0.738D-01 0.505D+00 0.430D+00 Coeff: -0.878D-02 0.738D-01 0.505D+00 0.430D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=8.38D-05 DE=-8.78D-09 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.11D+00 8.63D-01 6.00D-01 E= -1122.53244200944 Delta-E= -0.000000101149 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53244200944 IErMin= 5 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.649D-02 0.190D+00 0.209D+00 0.596D+00 Coeff: -0.155D-02 0.649D-02 0.190D+00 0.209D+00 0.596D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.84D-05 DE=-1.01D-07 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.11D+00 8.80D-01 5.82D-01 7.53D-01 E= -1122.53244201174 Delta-E= -0.000000002304 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53244201174 IErMin= 6 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-03-0.951D-02 0.305D-01 0.545D-01 0.372D+00 0.552D+00 Coeff: 0.571D-03-0.951D-02 0.305D-01 0.545D-01 0.372D+00 0.552D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=7.00D-06 DE=-2.30D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.11D+00 8.84D-01 5.94D-01 7.73D-01 CP: 7.10D-01 E= -1122.53244201182 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53244201182 IErMin= 7 ErrMin= 8.32D-07 ErrMax= 8.32D-07 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.574D-02-0.363D-03 0.112D-01 0.149D+00 0.291D+00 Coeff-Com: 0.555D+00 Coeff: 0.439D-03-0.574D-02-0.363D-03 0.112D-01 0.149D+00 0.291D+00 Coeff: 0.555D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.06D-08 MaxDP=2.16D-06 DE=-7.82D-11 OVMax= 4.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.11D+00 8.84D-01 5.98D-01 7.94D-01 CP: 6.89D-01 5.89D-01 E= -1122.53244201130 Delta-E= 0.000000000519 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53244201182 IErMin= 8 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.282D-02-0.236D-02 0.330D-02 0.656D-01 0.137D+00 Coeff-Com: 0.323D+00 0.476D+00 Coeff: 0.227D-03-0.282D-02-0.236D-02 0.330D-02 0.656D-01 0.137D+00 Coeff: 0.323D+00 0.476D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=6.62D-07 DE= 5.19D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.11D+00 8.84D-01 5.98D-01 7.95D-01 CP: 6.88D-01 6.17D-01 7.32D-01 E= -1122.53244201198 Delta-E= -0.000000000683 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53244201198 IErMin= 9 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.906D-04-0.637D-03-0.458D-03-0.977D-03 0.210D-02 Coeff-Com: 0.291D-01 0.162D+00 0.809D+00 Coeff: 0.117D-04-0.906D-04-0.637D-03-0.458D-03-0.977D-03 0.210D-02 Coeff: 0.291D-01 0.162D+00 0.809D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=9.06D-08 DE=-6.83D-10 OVMax= 1.90D-07 SCF Done: E(RB+HF-LYP) = -1122.53244201 A.U. after 9 cycles Convg = 0.4590D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053770280D+02 PE=-5.321739011423D+03 EE= 2.175527315481D+03 Leave Link 502 at Sat May 24 03:06:19 2008, MaxMem= 62914560 cpu: 447.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 03:06:46 2008, MaxMem= 62914560 cpu: 26.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 03:06:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 03:09:27 2008, MaxMem= 62914560 cpu: 159.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56429649D+00 1.10721726D-01-1.92133417D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038258 -0.000020990 0.000100887 2 6 0.000020788 0.000010009 -0.000026955 3 6 -0.000023140 -0.000033231 0.000027551 4 6 -0.000015680 0.000007716 -0.000050205 5 6 0.000111072 0.000025557 0.000051572 6 7 -0.000257650 0.000047321 -0.000135538 7 1 -0.000006279 0.000000866 -0.000003046 8 1 -0.000004712 0.000007677 -0.000012686 9 1 -0.000010710 -0.000007268 -0.000008161 10 1 -0.000004204 0.000005230 0.000003753 11 1 -0.000011504 0.000008923 0.000000925 12 47 0.000096971 -0.000153846 0.000035565 13 47 0.000192330 0.000146291 0.000009020 14 47 -0.000180594 -0.000053014 0.000036603 15 47 -0.000063758 0.000053690 0.000046460 16 47 0.000113421 -0.000125084 0.000041403 17 47 0.000005392 0.000080152 -0.000117149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257650 RMS 0.000078101 Leave Link 716 at Sat May 24 03:09:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172068 RMS 0.000046517 Search for a local minimum. Step number 38 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 Trust test= 1.36D+00 RLast= 3.21D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00264 0.00547 0.01052 0.01360 Eigenvalues --- 0.01655 0.01992 0.02018 0.02025 0.02063 Eigenvalues --- 0.02098 0.02108 0.02157 0.02270 0.02883 Eigenvalues --- 0.03121 0.03782 0.05449 0.06101 0.07585 Eigenvalues --- 0.08221 0.09911 0.11466 0.13002 0.15975 Eigenvalues --- 0.16000 0.16004 0.16035 0.16428 0.18957 Eigenvalues --- 0.22065 0.22126 0.22267 0.25080 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40922 Eigenvalues --- 0.41991 0.44550 0.45845 0.51530 0.52864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97884133D-06. Quartic linear search produced a step of 0.56399. Iteration 1 RMS(Cart)= 0.00785627 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00002607 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64802 -0.00002 -0.00001 -0.00002 -0.00003 2.64799 R2 2.58493 0.00002 0.00001 0.00000 0.00000 2.58493 R3 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R4 2.66134 -0.00001 0.00001 -0.00003 -0.00002 2.66132 R5 2.04999 0.00000 0.00000 0.00000 0.00001 2.05000 R6 2.66150 0.00002 0.00000 0.00003 0.00002 2.66152 R7 2.05177 0.00000 0.00000 -0.00001 -0.00001 2.05176 R8 2.64791 -0.00004 -0.00001 -0.00005 -0.00005 2.64786 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58449 0.00009 0.00003 0.00012 0.00015 2.58465 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15106 -0.00009 -0.00033 -0.00050 -0.00083 4.15024 R13 5.37812 -0.00009 0.00178 -0.00085 0.00093 5.37905 R14 5.79677 0.00006 -0.00364 0.00281 -0.00083 5.79593 R15 5.55255 -0.00012 0.00074 -0.00105 -0.00032 5.55223 R16 5.19964 -0.00003 0.00004 -0.00037 -0.00034 5.19931 R17 5.58166 0.00000 0.00018 0.00003 0.00021 5.58187 R18 5.32325 0.00002 0.00110 0.00060 0.00170 5.32495 R19 5.31010 0.00001 -0.00055 -0.00002 -0.00057 5.30953 R20 9.55172 0.00008 0.00630 0.00271 0.00901 9.56073 R21 5.12868 -0.00012 0.00003 -0.00086 -0.00083 5.12784 A1 2.12843 0.00001 -0.00001 0.00004 0.00003 2.12846 A2 2.10688 0.00000 0.00001 0.00002 0.00003 2.10692 A3 2.04787 -0.00001 0.00000 -0.00007 -0.00007 2.04780 A4 2.07865 0.00002 0.00002 0.00003 0.00004 2.07869 A5 2.08813 -0.00002 0.00000 -0.00004 -0.00004 2.08809 A6 2.11640 0.00000 -0.00002 0.00001 0.00000 2.11639 A7 2.07602 -0.00001 0.00000 -0.00004 -0.00004 2.07598 A8 2.10353 0.00001 0.00000 0.00003 0.00003 2.10356 A9 2.10363 0.00000 0.00000 0.00001 0.00001 2.10364 A10 2.07863 0.00001 0.00000 0.00003 0.00002 2.07866 A11 2.11619 0.00000 0.00002 -0.00001 0.00001 2.11620 A12 2.08836 -0.00001 -0.00001 -0.00002 -0.00003 2.08832 A13 2.12856 0.00001 0.00001 0.00002 0.00002 2.12858 A14 2.10740 0.00001 -0.00001 0.00002 0.00001 2.10742 A15 2.04722 -0.00001 0.00000 -0.00004 -0.00003 2.04719 A16 2.07608 -0.00003 -0.00001 -0.00008 -0.00008 2.07600 A17 2.09634 0.00017 0.00034 0.00055 0.00090 2.09723 A18 2.11002 -0.00014 -0.00035 -0.00047 -0.00082 2.10920 A19 2.57911 0.00001 -0.00152 -0.00053 -0.00207 2.57704 A20 2.42327 0.00005 -0.00283 0.00181 -0.00104 2.42223 A21 1.05973 0.00004 -0.00035 0.00010 -0.00023 1.05949 A22 0.97802 0.00002 0.00022 -0.00032 -0.00008 0.97793 A23 2.08555 -0.00005 -0.00258 -0.00036 -0.00295 2.08260 A24 2.35702 0.00009 0.00210 0.00106 0.00314 2.36016 A25 2.84287 -0.00004 0.00018 0.00007 0.00024 2.84311 A26 1.39606 0.00001 0.00013 -0.00009 0.00003 1.39609 A27 1.55514 -0.00001 -0.00127 -0.00042 -0.00169 1.55345 A28 3.86282 -0.00002 0.00077 0.00062 0.00139 3.86421 A29 3.92187 -0.00016 -0.00282 -0.00043 -0.00317 3.91870 A30 2.98494 -0.00009 -0.00225 -0.00078 -0.00302 2.98192 A31 3.60187 -0.00001 -0.00191 0.00018 -0.00171 3.60016 D1 0.00079 0.00001 0.00002 -0.00002 0.00000 0.00078 D2 3.13938 0.00000 -0.00001 -0.00002 -0.00003 3.13935 D3 -3.13764 0.00000 0.00003 0.00001 0.00003 -3.13761 D4 0.00095 0.00000 0.00000 0.00001 0.00001 0.00096 D5 -0.00023 -0.00001 0.00004 -0.00011 -0.00007 -0.00030 D6 -3.10084 -0.00001 0.00058 -0.00032 0.00026 -3.10058 D7 3.13830 0.00000 0.00003 -0.00014 -0.00011 3.13820 D8 0.03769 -0.00001 0.00057 -0.00035 0.00022 0.03791 D9 -0.00089 0.00000 -0.00009 0.00022 0.00013 -0.00076 D10 3.13865 0.00000 0.00003 -0.00017 -0.00014 3.13851 D11 -3.13943 0.00000 -0.00006 0.00022 0.00015 -3.13928 D12 0.00010 0.00000 0.00006 -0.00017 -0.00011 -0.00001 D13 0.00046 -0.00001 0.00011 -0.00029 -0.00018 0.00029 D14 3.13903 -0.00001 0.00006 -0.00026 -0.00019 3.13883 D15 -3.13907 0.00000 -0.00001 0.00010 0.00009 -3.13899 D16 -0.00051 0.00000 -0.00006 0.00013 0.00007 -0.00044 D17 0.00010 0.00001 -0.00005 0.00016 0.00011 0.00021 D18 3.13790 0.00000 -0.00004 0.00003 0.00000 3.13790 D19 -3.13852 0.00001 -0.00001 0.00013 0.00012 -3.13839 D20 -0.00071 0.00000 0.00001 0.00001 0.00001 -0.00070 D21 -0.00022 0.00000 -0.00003 0.00004 0.00001 -0.00021 D22 3.10006 0.00001 -0.00055 0.00028 -0.00027 3.09979 D23 -3.13815 0.00001 -0.00004 0.00016 0.00012 -3.13803 D24 -0.03787 0.00002 -0.00056 0.00040 -0.00016 -0.03804 D25 -0.09241 0.00005 0.00072 0.00461 0.00534 -0.08707 D26 -2.03827 -0.00001 0.00864 0.00290 0.01154 -2.02673 D27 3.09098 0.00005 0.00126 0.00438 0.00565 3.09663 D28 1.14512 -0.00002 0.00918 0.00268 0.01185 1.15697 D29 2.68424 -0.00007 0.00569 -0.00233 0.00337 2.68761 D30 -2.56344 0.00002 -0.00426 0.00003 -0.00423 -2.56767 D31 0.23849 -0.00002 -0.00301 0.00033 -0.00266 0.23583 D32 1.69310 -0.00002 -0.00241 0.00030 -0.00212 1.69098 D33 -1.12374 0.00004 0.00135 0.00082 0.00217 -1.12157 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.024024 0.001800 NO RMS Displacement 0.007865 0.001200 NO Predicted change in Energy=-1.065651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 03:09:32 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383558 -0.370050 -0.864439 2 6 0 0.633767 -0.587897 0.496978 3 6 0 1.861664 -0.167364 1.043562 4 6 0 2.802606 0.459481 0.203721 5 6 0 2.490208 0.646650 -1.149311 6 7 0 1.297465 0.238764 -1.680061 7 1 0 2.078574 -0.321983 2.096124 8 1 0 -0.554746 -0.679995 -1.311905 9 1 0 -0.118720 -1.072577 1.109892 10 1 0 3.758949 0.800421 0.585884 11 1 0 3.193727 1.129383 -1.819309 12 47 0 0.813701 0.620191 -3.788100 13 47 0 -1.033048 0.291616 -5.929120 14 47 0 1.786229 -0.232347 -6.569164 15 47 0 0.686908 2.438979 -5.952359 16 47 0 3.237395 -0.762794 -8.925637 17 47 0 3.512465 -2.436354 -6.807427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401256 0.000000 3 C 2.422054 1.408309 0.000000 4 C 2.771440 2.426286 1.408417 0.000000 5 C 2.356439 2.771416 2.422061 1.401185 0.000000 6 N 1.367888 2.421438 2.810940 2.421322 1.367736 7 H 3.411792 2.171508 1.085746 2.171658 3.411824 8 H 1.084761 2.166357 3.413218 3.855819 3.325382 9 H 2.154951 1.084811 2.178470 3.420891 3.855677 10 H 3.855736 3.420832 2.178478 1.084841 2.155053 11 H 3.325225 3.855856 3.413498 2.166654 1.084835 12 Ag 3.116631 4.455754 5.006338 4.462757 3.126432 13 Ag 5.300524 6.696756 7.563617 7.235478 5.948609 14 Ag 5.876251 7.168329 7.613377 6.883575 5.535614 15 Ag 5.819759 7.124517 7.557512 6.803816 5.434482 16 Ag 8.560464 9.777277 10.081275 9.221072 7.938266 17 Ag 7.027003 8.065855 8.337355 7.618789 6.524124 6 7 8 9 10 6 N 0.000000 7 H 3.896684 0.000000 8 H 2.100082 4.321714 0.000000 9 H 3.392497 2.522726 2.491855 0.000000 10 H 3.392472 2.522752 4.939757 4.338090 0.000000 11 H 2.099619 4.322111 4.193132 4.939752 2.492517 12 Ag 2.196211 6.091936 3.113627 5.265472 5.276239 13 Ag 4.846502 8.629208 4.742517 7.228050 8.103541 14 Ag 4.936006 8.670681 5.772289 7.956300 7.493526 15 Ag 4.844198 8.621933 5.727435 7.928143 7.407491 16 Ag 7.567352 11.091276 8.506239 10.586374 9.653221 17 Ag 6.192928 9.262820 7.058878 8.816424 8.074559 11 12 13 14 15 11 H 0.000000 12 Ag 3.130485 0.000000 13 Ag 5.954664 2.846473 0.000000 14 Ag 5.137750 3.067075 2.938114 0.000000 15 Ag 5.008122 2.829856 2.751354 2.953800 0.000000 16 Ag 7.354056 5.846471 5.322366 2.817840 5.059320 17 Ag 6.139820 5.073670 5.373540 2.809681 5.699455 16 17 16 Ag 0.000000 17 Ag 2.713537 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017182 0.0977219 0.0765156 Leave Link 202 at Sat May 24 03:09:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0154683638 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 03:09:39 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 03:09:57 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 03:09:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.95992727414 Leave Link 401 at Sat May 24 03:10:34 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53238316817 DIIS: error= 5.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53238316817 IErMin= 1 ErrMin= 5.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=1.52D-03 OVMax= 2.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 1.00D+00 E= -1122.53244286139 Delta-E= -0.000059693219 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53244286139 IErMin= 2 ErrMin= 8.65D-05 ErrMax= 8.65D-05 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-01 0.110D+01 Coeff: -0.967D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.19D-06 MaxDP=2.04D-04 DE=-5.97D-05 OVMax= 3.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.25D-06 CP: 1.00D+00 1.10D+00 E= -1122.53244375990 Delta-E= -0.000000898512 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53244375990 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.268D+00 0.759D+00 Coeff: -0.268D-01 0.268D+00 0.759D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.40D-05 DE=-8.99D-07 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.10D+00 8.86D-01 E= -1122.53244376105 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53244376105 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-02 0.585D-01 0.514D+00 0.435D+00 Coeff: -0.721D-02 0.585D-01 0.514D+00 0.435D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=4.09D-05 DE=-1.15D-09 OVMax= 8.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.87D-07 CP: 1.00D+00 1.11D+00 9.07D-01 5.93D-01 E= -1122.53244379484 Delta-E= -0.000000033788 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53244379484 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.350D-02 0.184D+00 0.217D+00 0.596D+00 Coeff: -0.115D-02 0.350D-02 0.184D+00 0.217D+00 0.596D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.37D-05 DE=-3.38D-08 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.11D+00 9.17D-01 6.07D-01 7.82D-01 E= -1122.53244379610 Delta-E= -0.000000001269 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53244379610 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-03-0.100D-01 0.152D-01 0.535D-01 0.404D+00 0.537D+00 Coeff: 0.701D-03-0.100D-01 0.152D-01 0.535D-01 0.404D+00 0.537D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.20D-06 DE=-1.27D-09 OVMax= 9.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 1.11D+00 9.21D-01 6.20D-01 8.14D-01 CP: 6.04D-01 E= -1122.53244379541 Delta-E= 0.000000000690 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53244379610 IErMin= 7 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.627D-02-0.227D-02 0.185D-01 0.205D+00 0.319D+00 Coeff-Com: 0.466D+00 Coeff: 0.492D-03-0.627D-02-0.227D-02 0.185D-01 0.205D+00 0.319D+00 Coeff: 0.466D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=1.61D-06 DE= 6.90D-10 OVMax= 2.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.11D+00 9.22D-01 6.20D-01 8.27D-01 CP: 6.10D-01 5.88D-01 E= -1122.53244379517 Delta-E= 0.000000000240 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1122.53244379610 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.247D-02-0.241D-02 0.536D-02 0.743D-01 0.123D+00 Coeff-Com: 0.243D+00 0.559D+00 Coeff: 0.202D-03-0.247D-02-0.241D-02 0.536D-02 0.743D-01 0.123D+00 Coeff: 0.243D+00 0.559D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=3.73D-07 DE= 2.40D-10 OVMax= 6.04D-07 SCF Done: E(RB+HF-LYP) = -1122.53244380 A.U. after 8 cycles Convg = 0.9910D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053440601D+02 PE=-5.322020118522D+03 EE= 2.175666862302D+03 Leave Link 502 at Sat May 24 03:17:16 2008, MaxMem= 62914560 cpu: 400.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 03:17:43 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 03:17:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 03:20:24 2008, MaxMem= 62914560 cpu: 158.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56130780D+00 1.12027311D-01-1.92056095D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032567 -0.000012694 0.000054936 2 6 0.000014767 -0.000003455 -0.000012766 3 6 -0.000025070 -0.000005202 0.000019973 4 6 -0.000006352 -0.000002293 -0.000034795 5 6 0.000066006 0.000017983 0.000032627 6 7 -0.000178984 0.000075150 -0.000041673 7 1 -0.000003541 -0.000005401 -0.000002788 8 1 -0.000005346 0.000006210 -0.000008434 9 1 -0.000008420 -0.000006818 -0.000008189 10 1 -0.000003718 0.000001148 0.000004716 11 1 -0.000007563 0.000007174 0.000003544 12 47 0.000046935 -0.000196734 -0.000020209 13 47 0.000188886 0.000148653 0.000014797 14 47 -0.000158076 -0.000057885 0.000028333 15 47 -0.000056525 0.000074792 0.000025429 16 47 0.000083665 -0.000092153 0.000047203 17 47 0.000020769 0.000051526 -0.000102703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196734 RMS 0.000065959 Leave Link 716 at Sat May 24 03:20:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147253 RMS 0.000040301 Search for a local minimum. Step number 39 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Trust test= 1.67D+00 RLast= 2.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00093 0.00220 0.00522 0.01174 0.01278 Eigenvalues --- 0.01597 0.01991 0.02016 0.02024 0.02060 Eigenvalues --- 0.02099 0.02106 0.02150 0.02280 0.02597 Eigenvalues --- 0.03186 0.03732 0.05216 0.06020 0.07516 Eigenvalues --- 0.08156 0.08698 0.11348 0.11855 0.15969 Eigenvalues --- 0.16000 0.16002 0.16035 0.16425 0.17654 Eigenvalues --- 0.22044 0.22104 0.22886 0.24999 0.35286 Eigenvalues --- 0.35399 0.35405 0.35407 0.35425 0.40928 Eigenvalues --- 0.41977 0.44530 0.45832 0.51447 0.52695 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78216802D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01769879 RMS(Int)= 0.00010251 Iteration 2 RMS(Cart)= 0.00011614 RMS(Int)= 0.00003529 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64799 0.00000 -0.00005 -0.00001 -0.00006 2.64793 R2 2.58493 0.00001 0.00001 -0.00001 0.00000 2.58493 R3 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 R4 2.66132 0.00000 -0.00004 -0.00001 -0.00005 2.66127 R5 2.05000 0.00000 0.00001 0.00000 0.00001 2.05001 R6 2.66152 0.00001 0.00005 0.00002 0.00007 2.66159 R7 2.05176 0.00000 -0.00001 0.00000 -0.00002 2.05175 R8 2.64786 -0.00003 -0.00011 -0.00004 -0.00015 2.64770 R9 2.05005 0.00000 0.00001 0.00000 0.00001 2.05006 R10 2.58465 0.00005 0.00031 0.00008 0.00039 2.58503 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15024 -0.00003 -0.00165 -0.00001 -0.00166 4.14858 R13 5.37905 -0.00009 0.00186 -0.00161 0.00026 5.37931 R14 5.79593 0.00006 -0.00167 0.00282 0.00114 5.79707 R15 5.55223 -0.00012 -0.00064 -0.00015 -0.00079 5.55144 R16 5.19931 -0.00002 -0.00067 -0.00028 -0.00096 5.19834 R17 5.58187 0.00004 0.00042 -0.00047 -0.00005 5.58182 R18 5.32495 0.00002 0.00340 -0.00017 0.00324 5.32818 R19 5.30953 0.00003 -0.00115 0.00038 -0.00076 5.30877 R20 9.56073 0.00005 0.01802 -0.00224 0.01578 9.57651 R21 5.12784 -0.00009 -0.00167 -0.00070 -0.00239 5.12545 A1 2.12846 0.00000 0.00006 0.00002 0.00008 2.12854 A2 2.10692 0.00000 0.00007 0.00000 0.00007 2.10699 A3 2.04780 -0.00001 -0.00013 -0.00002 -0.00015 2.04765 A4 2.07869 0.00001 0.00009 0.00001 0.00010 2.07879 A5 2.08809 -0.00001 -0.00008 -0.00004 -0.00012 2.08798 A6 2.11639 0.00000 -0.00001 0.00003 0.00002 2.11641 A7 2.07598 -0.00001 -0.00008 -0.00001 -0.00009 2.07589 A8 2.10356 0.00001 0.00005 0.00002 0.00007 2.10363 A9 2.10364 0.00000 0.00003 -0.00001 0.00002 2.10366 A10 2.07866 0.00000 0.00005 0.00001 0.00006 2.07872 A11 2.11620 0.00000 0.00002 -0.00001 0.00001 2.11621 A12 2.08832 0.00000 -0.00006 -0.00001 -0.00007 2.08825 A13 2.12858 0.00001 0.00005 0.00000 0.00005 2.12863 A14 2.10742 0.00000 0.00002 -0.00001 0.00001 2.10743 A15 2.04719 -0.00001 -0.00007 0.00001 -0.00006 2.04712 A16 2.07600 -0.00002 -0.00017 -0.00003 -0.00020 2.07580 A17 2.09723 0.00013 0.00179 0.00032 0.00213 2.09937 A18 2.10920 -0.00011 -0.00165 -0.00027 -0.00193 2.10727 A19 2.57704 0.00002 -0.00414 -0.00008 -0.00421 2.57283 A20 2.42223 0.00005 -0.00209 0.00242 0.00028 2.42251 A21 1.05949 0.00007 -0.00047 0.00037 -0.00007 1.05942 A22 0.97793 0.00004 -0.00016 -0.00010 -0.00024 0.97769 A23 2.08260 -0.00004 -0.00591 0.00032 -0.00559 2.07701 A24 2.36016 0.00007 0.00628 0.00055 0.00679 2.36696 A25 2.84311 -0.00004 0.00048 -0.00170 -0.00126 2.84184 A26 1.39609 0.00001 0.00006 0.00059 0.00062 1.39671 A27 1.55345 0.00001 -0.00339 0.00018 -0.00321 1.55024 A28 3.86421 -0.00004 0.00277 -0.00167 0.00111 3.86532 A29 3.91870 -0.00015 -0.00634 -0.00419 -0.01022 3.90848 A30 2.98192 -0.00007 -0.00605 -0.00013 -0.00617 2.97574 A31 3.60016 -0.00001 -0.00342 0.00204 -0.00135 3.59881 D1 0.00078 0.00001 -0.00001 0.00004 0.00003 0.00081 D2 3.13935 0.00001 -0.00006 0.00003 -0.00003 3.13933 D3 -3.13761 0.00000 0.00007 0.00011 0.00018 -3.13743 D4 0.00096 0.00000 0.00002 0.00010 0.00012 0.00108 D5 -0.00030 0.00000 -0.00013 0.00011 -0.00003 -0.00032 D6 -3.10058 -0.00001 0.00051 -0.00052 -0.00001 -3.10059 D7 3.13820 0.00000 -0.00021 0.00005 -0.00016 3.13803 D8 0.03791 -0.00001 0.00044 -0.00059 -0.00015 0.03777 D9 -0.00076 0.00000 0.00025 -0.00026 -0.00001 -0.00077 D10 3.13851 0.00000 -0.00027 0.00025 -0.00002 3.13849 D11 -3.13928 0.00000 0.00031 -0.00026 0.00005 -3.13923 D12 -0.00001 0.00000 -0.00022 0.00026 0.00004 0.00003 D13 0.00029 0.00000 -0.00035 0.00034 -0.00002 0.00027 D14 3.13883 0.00000 -0.00039 0.00029 -0.00010 3.13874 D15 -3.13899 0.00000 0.00017 -0.00018 -0.00001 -3.13900 D16 -0.00044 0.00000 0.00014 -0.00022 -0.00009 -0.00052 D17 0.00021 0.00000 0.00022 -0.00019 0.00003 0.00023 D18 3.13790 0.00000 0.00000 -0.00004 -0.00005 3.13785 D19 -3.13839 0.00000 0.00025 -0.00015 0.00010 -3.13829 D20 -0.00070 0.00000 0.00003 0.00000 0.00003 -0.00067 D21 -0.00021 0.00000 0.00003 -0.00003 0.00000 -0.00021 D22 3.09979 0.00001 -0.00054 0.00062 0.00008 3.09986 D23 -3.13803 0.00000 0.00024 -0.00018 0.00007 -3.13796 D24 -0.03804 0.00002 -0.00033 0.00047 0.00015 -0.03789 D25 -0.08707 0.00007 0.01068 0.00840 0.01910 -0.06797 D26 -2.02673 -0.00002 0.02308 0.00393 0.02701 -1.99972 D27 3.09663 0.00006 0.01130 0.00775 0.01907 3.11570 D28 1.15697 -0.00003 0.02370 0.00328 0.02699 1.18395 D29 2.68761 -0.00007 0.00675 -0.00391 0.00285 2.69046 D30 -2.56767 0.00003 -0.00846 0.00137 -0.00709 -2.57477 D31 0.23583 -0.00001 -0.00532 -0.00083 -0.00610 0.22973 D32 1.69098 -0.00002 -0.00424 0.00078 -0.00347 1.68752 D33 -1.12157 0.00004 0.00434 -0.00095 0.00338 -1.11820 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.053238 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-2.271092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 03:20:32 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391116 -0.380684 -0.871383 2 6 0 0.640471 -0.603236 0.489398 3 6 0 1.861909 -0.171439 1.041582 4 6 0 2.797533 0.471152 0.207659 5 6 0 2.486438 0.662254 -1.145040 6 7 0 1.299768 0.243372 -1.681336 7 1 0 2.077967 -0.329419 2.093811 8 1 0 -0.542406 -0.698940 -1.323010 9 1 0 -0.107888 -1.100137 1.097573 10 1 0 3.748812 0.821234 0.594186 11 1 0 3.185918 1.157026 -1.810471 12 47 0 0.821039 0.632699 -3.788165 13 47 0 -1.033318 0.315904 -5.924561 14 47 0 1.779446 -0.232414 -6.570913 15 47 0 0.703785 2.448673 -5.954872 16 47 0 3.235819 -0.787915 -8.920441 17 47 0 3.484292 -2.454007 -6.794690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401225 0.000000 3 C 2.422075 1.408285 0.000000 4 C 2.771425 2.426231 1.408454 0.000000 5 C 2.356477 2.771361 2.422064 1.401104 0.000000 6 N 1.367888 2.421467 2.811112 2.421463 1.367941 7 H 3.411813 2.171523 1.085737 2.171695 3.411806 8 H 1.084766 2.166375 3.413251 3.855808 3.325420 9 H 2.154856 1.084818 2.178467 3.420872 3.855628 10 H 3.855726 3.420800 2.178523 1.084847 2.154941 11 H 3.325260 3.855802 3.413506 2.166590 1.084836 12 Ag 3.117594 4.456195 5.005647 4.460855 3.124186 13 Ag 5.296117 6.692178 7.559563 7.232125 5.945794 14 Ag 5.868056 7.161198 7.613186 6.890612 5.544400 15 Ag 5.826224 7.130692 7.560199 6.802291 5.431725 16 Ag 8.546666 9.762940 10.075195 9.224941 7.944899 17 Ag 6.996569 8.035583 8.321622 7.619782 6.528808 6 7 8 9 10 6 N 0.000000 7 H 3.896847 0.000000 8 H 2.099989 4.321755 0.000000 9 H 3.392469 2.522788 2.491784 0.000000 10 H 3.392601 2.522816 4.939749 4.338110 0.000000 11 H 2.099762 4.322094 4.193164 4.939702 2.492385 12 Ag 2.195332 6.091238 3.115963 5.266503 5.273746 13 Ag 4.842882 8.625012 4.737633 7.223015 8.100506 14 Ag 4.936033 8.670408 5.757528 7.944850 7.505146 15 Ag 4.845788 8.624818 5.737125 7.936614 7.403440 16 Ag 7.564158 11.084430 8.485508 10.565910 9.663366 17 Ag 6.180160 9.246463 7.016682 8.776362 8.086573 11 12 13 14 15 11 H 0.000000 12 Ag 3.127115 0.000000 13 Ag 5.952745 2.846610 0.000000 14 Ag 5.154660 3.067679 2.937697 0.000000 15 Ag 5.000540 2.829511 2.750845 2.953774 0.000000 16 Ag 7.371361 5.847184 5.330970 2.819554 5.067672 17 Ag 6.162063 5.065557 5.370134 2.809280 5.698490 16 17 16 Ag 0.000000 17 Ag 2.712273 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2013405 0.0978422 0.0765642 Leave Link 202 at Sat May 24 03:20:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.1643267815 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 03:20:36 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15689. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 03:20:53 2008, MaxMem= 62914560 cpu: 17.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 03:20:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.86247218499 Leave Link 401 at Sat May 24 03:21:30 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53211418911 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53211418911 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=3.55D-03 OVMax= 6.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -1122.53244179954 Delta-E= -0.000327610428 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53244179954 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.971D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.969D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=4.55D-04 DE=-3.28D-04 OVMax= 7.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.10D+00 E= -1122.53244669013 Delta-E= -0.000004890591 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53244669013 IErMin= 3 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.276D+00 0.751D+00 Coeff: -0.276D-01 0.276D+00 0.751D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.91D-04 DE=-4.89D-06 OVMax= 2.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 1.10D+00 8.70D-01 E= -1122.53244672851 Delta-E= -0.000000038374 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53244672851 IErMin= 3 ErrMin= 3.50D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-02 0.518D-01 0.491D+00 0.464D+00 Coeff: -0.651D-02 0.518D-01 0.491D+00 0.464D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=8.95D-05 DE=-3.84D-08 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.11D+00 8.97D-01 5.76D-01 E= -1122.53244690199 Delta-E= -0.000000173482 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53244690199 IErMin= 5 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03-0.135D-02 0.134D+00 0.179D+00 0.688D+00 Coeff: -0.545D-03-0.135D-02 0.134D+00 0.179D+00 0.688D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=2.27D-05 DE=-1.73D-07 OVMax= 4.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.11D+00 9.08D-01 5.98D-01 8.34D-01 E= -1122.53244690564 Delta-E= -0.000000003649 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53244690564 IErMin= 6 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-03-0.101D-01 0.443D-02 0.393D-01 0.452D+00 0.514D+00 Coeff: 0.757D-03-0.101D-01 0.443D-02 0.393D-01 0.452D+00 0.514D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=1.03D-05 DE=-3.65D-09 OVMax= 1.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.11D+00 9.11D-01 6.02D-01 8.74D-01 CP: 5.91D-01 E= -1122.53244690622 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53244690622 IErMin= 7 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 8.54D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.608D-02-0.266D-02 0.173D-01 0.247D+00 0.313D+00 Coeff-Com: 0.431D+00 Coeff: 0.480D-03-0.608D-02-0.266D-02 0.173D-01 0.247D+00 0.313D+00 Coeff: 0.431D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=2.91D-06 DE=-5.80D-10 OVMax= 4.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.11D+00 9.11D-01 6.04D-01 8.79D-01 CP: 5.79D-01 6.12D-01 E= -1122.53244690515 Delta-E= 0.000000001073 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53244690622 IErMin= 8 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 8.69D-12 BMatP= 8.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.232D-02-0.239D-02 0.511D-02 0.876D-01 0.118D+00 Coeff-Com: 0.264D+00 0.529D+00 Coeff: 0.191D-03-0.232D-02-0.239D-02 0.511D-02 0.876D-01 0.118D+00 Coeff: 0.264D+00 0.529D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=7.59D-07 DE= 1.07D-09 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.11D+00 9.11D-01 6.05D-01 8.79D-01 CP: 5.78D-01 6.17D-01 7.80D-01 E= -1122.53244690514 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53244690622 IErMin= 9 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 8.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-05 0.307D-04-0.518D-03-0.740D-03-0.446D-02-0.233D-02 Coeff-Com: 0.455D-01 0.228D+00 0.735D+00 Coeff: 0.172D-05 0.307D-04-0.518D-03-0.740D-03-0.446D-02-0.233D-02 Coeff: 0.455D-01 0.228D+00 0.735D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.15D-09 MaxDP=1.28D-07 DE= 5.91D-12 OVMax= 2.06D-07 SCF Done: E(RB+HF-LYP) = -1122.53244691 A.U. after 9 cycles Convg = 0.6155D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708052884787D+02 PE=-5.322315059451D+03 EE= 2.175812997286D+03 Leave Link 502 at Sat May 24 03:29:02 2008, MaxMem= 62914560 cpu: 450.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15689. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 03:29:29 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 03:29:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 03:32:10 2008, MaxMem= 62914560 cpu: 159.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.55779721D+00 1.14378825D-01-1.91942937D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011723 0.000017467 -0.000054745 2 6 -0.000004101 -0.000018146 0.000023290 3 6 -0.000005615 0.000010014 -0.000011169 4 6 0.000004188 -0.000006748 0.000017215 5 6 -0.000045918 -0.000014884 -0.000026981 6 7 0.000025851 0.000118061 0.000160544 7 1 -0.000004580 -0.000005499 0.000002080 8 1 -0.000003196 -0.000000121 0.000000407 9 1 -0.000002763 -0.000003257 -0.000004552 10 1 -0.000004898 -0.000004630 0.000007337 11 1 -0.000000583 0.000004796 0.000008086 12 47 -0.000050920 -0.000254062 -0.000127321 13 47 0.000151448 0.000136054 -0.000002895 14 47 -0.000103976 -0.000066172 0.000032115 15 47 -0.000034940 0.000116732 -0.000006887 16 47 0.000023126 -0.000012978 0.000034519 17 47 0.000045152 -0.000016627 -0.000051042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254062 RMS 0.000064385 Leave Link 716 at Sat May 24 03:32:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121219 RMS 0.000036648 Search for a local minimum. Step number 40 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 1.37D+00 RLast= 5.33D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00213 0.00463 0.01096 0.01246 Eigenvalues --- 0.01578 0.01990 0.02013 0.02024 0.02052 Eigenvalues --- 0.02095 0.02108 0.02140 0.02281 0.02514 Eigenvalues --- 0.03229 0.03706 0.04983 0.06001 0.07534 Eigenvalues --- 0.08124 0.08212 0.11266 0.12676 0.15962 Eigenvalues --- 0.16000 0.16002 0.16051 0.16424 0.17288 Eigenvalues --- 0.22037 0.22108 0.23648 0.25008 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.40961 Eigenvalues --- 0.41996 0.44535 0.45856 0.51492 0.53027 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.27327401D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04467117 RMS(Int)= 0.00075896 Iteration 2 RMS(Cart)= 0.00071275 RMS(Int)= 0.00039923 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00039923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64793 0.00003 -0.00012 0.00000 -0.00007 2.64786 R2 2.58493 -0.00002 0.00000 -0.00006 -0.00005 2.58488 R3 2.04991 0.00000 0.00002 0.00000 0.00001 2.04992 R4 2.66127 0.00000 -0.00009 0.00001 -0.00006 2.66122 R5 2.05001 0.00000 0.00003 -0.00001 0.00002 2.05003 R6 2.66159 -0.00001 0.00014 -0.00003 0.00009 2.66168 R7 2.05175 0.00000 -0.00003 0.00001 -0.00002 2.05172 R8 2.64770 0.00001 -0.00031 0.00013 -0.00021 2.64749 R9 2.05006 0.00000 0.00002 -0.00001 0.00002 2.05008 R10 2.58503 -0.00004 0.00077 -0.00019 0.00057 2.58561 R11 2.05004 0.00000 0.00000 0.00000 0.00001 2.05005 R12 4.14858 0.00009 -0.00332 0.00123 -0.00208 4.14650 R13 5.37931 -0.00006 0.00052 -0.00134 -0.00067 5.37865 R14 5.79707 0.00004 0.00228 0.00207 0.00425 5.80133 R15 5.55144 -0.00011 -0.00158 0.00398 0.00240 5.55385 R16 5.19834 -0.00001 -0.00192 0.00047 -0.00159 5.19676 R17 5.58182 0.00011 -0.00010 -0.00284 -0.00279 5.57903 R18 5.32818 0.00002 0.00648 -0.00230 0.00432 5.33251 R19 5.30877 0.00005 -0.00152 0.00044 -0.00102 5.30775 R20 9.57651 -0.00001 0.03156 -0.01545 0.01604 9.59255 R21 5.12545 -0.00003 -0.00478 0.00131 -0.00359 5.12186 A1 2.12854 -0.00001 0.00017 0.00003 0.00016 2.12870 A2 2.10699 0.00000 0.00014 -0.00006 0.00009 2.10708 A3 2.04765 0.00001 -0.00031 0.00003 -0.00025 2.04740 A4 2.07879 -0.00001 0.00019 -0.00010 0.00011 2.07891 A5 2.08798 0.00001 -0.00024 0.00006 -0.00018 2.08780 A6 2.11641 0.00000 0.00004 0.00004 0.00006 2.11647 A7 2.07589 0.00000 -0.00018 0.00005 -0.00013 2.07575 A8 2.10363 0.00000 0.00014 -0.00007 0.00009 2.10372 A9 2.10366 0.00000 0.00004 0.00002 0.00005 2.10371 A10 2.07872 -0.00001 0.00012 0.00000 0.00010 2.07881 A11 2.11621 0.00000 0.00003 -0.00004 0.00000 2.11622 A12 2.08825 0.00001 -0.00014 0.00004 -0.00010 2.08815 A13 2.12863 0.00001 0.00010 -0.00008 0.00006 2.12869 A14 2.10743 -0.00001 0.00003 -0.00005 -0.00004 2.10739 A15 2.04712 0.00000 -0.00013 0.00013 -0.00003 2.04710 A16 2.07580 0.00001 -0.00040 0.00010 -0.00030 2.07550 A17 2.09937 0.00002 0.00427 -0.00103 0.00346 2.10283 A18 2.10727 -0.00003 -0.00387 0.00092 -0.00317 2.10410 A19 2.57283 0.00006 -0.00843 -0.00122 -0.00941 2.56342 A20 2.42251 0.00003 0.00056 0.00042 0.00065 2.42316 A21 1.05942 0.00010 -0.00014 0.00040 0.00027 1.05970 A22 0.97769 0.00007 -0.00048 0.00031 -0.00015 0.97754 A23 2.07701 -0.00002 -0.01118 0.00070 -0.01042 2.06659 A24 2.36696 0.00003 0.01358 0.00049 0.01389 2.38084 A25 2.84184 -0.00003 -0.00253 -0.00754 -0.01015 2.83170 A26 1.39671 0.00000 0.00124 0.00323 0.00437 1.40108 A27 1.55024 0.00003 -0.00641 0.00099 -0.00540 1.54485 A28 3.86532 -0.00006 0.00223 -0.00871 -0.00660 3.85872 A29 3.90848 -0.00012 -0.02045 -0.01663 -0.03349 3.87499 A30 2.97574 -0.00004 -0.01235 0.00089 -0.01135 2.96439 A31 3.59881 -0.00002 -0.00269 0.00918 0.00669 3.60550 D1 0.00081 0.00001 0.00006 -0.00042 -0.00033 0.00048 D2 3.13933 0.00001 -0.00005 -0.00041 -0.00044 3.13889 D3 -3.13743 0.00000 0.00035 -0.00003 0.00032 -3.13711 D4 0.00108 0.00000 0.00023 -0.00002 0.00021 0.00129 D5 -0.00032 0.00000 -0.00005 0.00015 0.00009 -0.00023 D6 -3.10059 -0.00001 -0.00002 0.00037 0.00035 -3.10024 D7 3.13803 0.00000 -0.00033 -0.00023 -0.00054 3.13750 D8 0.03777 0.00000 -0.00029 0.00000 -0.00028 0.03749 D9 -0.00077 0.00000 -0.00002 0.00033 0.00030 -0.00047 D10 3.13849 0.00000 -0.00004 0.00005 0.00000 3.13850 D11 -3.13923 0.00000 0.00010 0.00032 0.00041 -3.13882 D12 0.00003 0.00000 0.00008 0.00004 0.00011 0.00014 D13 0.00027 0.00000 -0.00004 0.00002 -0.00003 0.00023 D14 3.13874 0.00000 -0.00019 0.00000 -0.00020 3.13854 D15 -3.13900 0.00000 -0.00002 0.00029 0.00026 -3.13874 D16 -0.00052 0.00000 -0.00017 0.00027 0.00009 -0.00043 D17 0.00023 0.00000 0.00005 -0.00029 -0.00021 0.00002 D18 3.13785 0.00000 -0.00009 -0.00002 -0.00012 3.13774 D19 -3.13829 0.00000 0.00020 -0.00028 -0.00005 -3.13834 D20 -0.00067 0.00000 0.00006 -0.00001 0.00005 -0.00062 D21 -0.00021 0.00000 -0.00001 0.00021 0.00019 -0.00002 D22 3.09986 0.00001 0.00015 -0.00006 0.00009 3.09995 D23 -3.13796 0.00000 0.00013 -0.00005 0.00009 -3.13787 D24 -0.03789 0.00001 0.00029 -0.00032 -0.00001 -0.03789 D25 -0.06797 0.00008 0.03819 0.01646 0.05478 -0.01319 D26 -1.99972 -0.00004 0.05403 0.01596 0.07008 -1.92964 D27 3.11570 0.00007 0.03814 0.01671 0.05497 -3.11252 D28 1.18395 -0.00004 0.05397 0.01620 0.07027 1.25423 D29 2.69046 -0.00007 0.00569 0.00044 0.00628 2.69673 D30 -2.57477 0.00006 -0.01418 -0.00070 -0.01472 -2.58949 D31 0.22973 0.00001 -0.01220 -0.01037 -0.02228 0.20745 D32 1.68752 -0.00002 -0.00693 0.00121 -0.00573 1.68179 D33 -1.11820 0.00003 0.00675 -0.00577 0.00088 -1.11731 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.130868 0.001800 NO RMS Displacement 0.044778 0.001200 NO Predicted change in Energy=-2.892392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 03:32:15 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412194 -0.407777 -0.889476 2 6 0 0.657306 -0.641042 0.470241 3 6 0 1.860739 -0.180433 1.038370 4 6 0 2.783088 0.501353 0.220865 5 6 0 2.477121 0.701541 -1.131573 6 7 0 1.307776 0.254316 -1.683583 7 1 0 2.073057 -0.346028 2.090178 8 1 0 -0.507844 -0.747423 -1.353051 9 1 0 -0.080764 -1.168175 1.065419 10 1 0 3.720256 0.874692 0.619922 11 1 0 3.166597 1.226278 -1.784377 12 47 0 0.840675 0.661070 -3.788584 13 47 0 -1.034815 0.381162 -5.911169 14 47 0 1.759915 -0.239618 -6.575737 15 47 0 0.755115 2.468234 -5.964214 16 47 0 3.218087 -0.848761 -8.913570 17 47 0 3.422199 -2.495268 -6.770333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401186 0.000000 3 C 2.422098 1.408256 0.000000 4 C 2.771373 2.426150 1.408501 0.000000 5 C 2.356506 2.771293 2.422077 1.400992 0.000000 6 N 1.367860 2.421515 2.811370 2.421671 1.368244 7 H 3.411835 2.171539 1.085726 2.171757 3.411796 8 H 1.084773 2.166399 3.413292 3.855760 3.325442 9 H 2.154722 1.084828 2.178485 3.420854 3.855565 10 H 3.855682 3.420748 2.178575 1.084856 2.154785 11 H 3.325314 3.855740 3.413503 2.166470 1.084840 12 Ag 3.119432 4.457208 5.004812 4.458044 3.120786 13 Ag 5.285231 6.680612 7.549551 7.224450 5.939772 14 Ag 5.846212 7.143017 7.615005 6.913011 5.571274 15 Ag 5.843115 7.146983 7.567961 6.799743 5.425950 16 Ag 8.511967 9.729165 10.066289 9.243914 7.969439 17 Ag 6.928365 7.969235 8.292917 7.633155 6.550449 6 7 8 9 10 6 N 0.000000 7 H 3.897094 0.000000 8 H 2.099812 4.321805 0.000000 9 H 3.392423 2.522896 2.491671 0.000000 10 H 3.392795 2.522910 4.939708 4.338148 0.000000 11 H 2.100020 4.322054 4.193215 4.939645 2.492149 12 Ag 2.194234 6.090391 3.119964 5.268446 5.269967 13 Ag 4.834906 8.614479 4.725235 7.209954 8.093790 14 Ag 4.937770 8.672224 5.716384 7.914391 7.540699 15 Ag 4.850842 8.633092 5.761800 7.958511 7.394747 16 Ag 7.559020 11.074580 8.429370 10.514973 9.701028 17 Ag 6.156787 9.216729 6.917164 8.685098 8.127813 11 12 13 14 15 11 H 0.000000 12 Ag 3.121894 0.000000 13 Ag 5.949496 2.846257 0.000000 14 Ag 5.204300 3.069929 2.938969 0.000000 15 Ag 4.982845 2.829581 2.750006 2.952295 0.000000 16 Ag 7.425216 5.847834 5.349233 2.821840 5.076159 17 Ag 6.226958 5.051492 5.373732 2.808739 5.692058 16 17 16 Ag 0.000000 17 Ag 2.710371 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2006239 0.0980618 0.0766330 Leave Link 202 at Sat May 24 03:32:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.3368187007 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 03:32:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 03:32:36 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 03:32:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.78876225564 Leave Link 401 at Sat May 24 03:33:13 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53026731199 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53026731199 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 7.33D-04 BMatP= 7.33D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 GapD= 0.133 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.37D-04 MaxDP=9.29D-03 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.36D-04 CP: 1.00D+00 E= -1122.53241102846 Delta-E= -0.002143716476 Rises=F Damp=F DIIS: error= 5.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53241102846 IErMin= 2 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 7.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: -0.963D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.958D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=1.12D-03 DE=-2.14D-03 OVMax= 1.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.43D-05 CP: 1.00D+00 1.10D+00 E= -1122.53244149460 Delta-E= -0.000030466141 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53244149460 IErMin= 3 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 1.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.397D-01 0.413D+00 0.626D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.396D-01 0.413D+00 0.627D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=5.69D-04 DE=-3.05D-05 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.10D+00 8.23D-01 E= -1122.53244257930 Delta-E= -0.000001084696 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53244257930 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 2.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.772D-02 0.642D-01 0.450D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.408D+00 0.592D+00 Coeff: -0.771D-02 0.641D-01 0.450D+00 0.493D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=3.23D-04 DE=-1.08D-06 OVMax= 5.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.11D+00 8.56D-01 6.01D-01 E= -1122.53244445804 Delta-E= -0.000001878743 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53244445804 IErMin= 5 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.116D-01 0.205D+00 0.258D+00 0.528D+00 Coeff: -0.205D-02 0.116D-01 0.205D+00 0.258D+00 0.528D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=7.43D-05 DE=-1.88D-06 OVMax= 1.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.11D+00 8.69D-01 5.93D-01 7.80D-01 E= -1122.53244450843 Delta-E= -0.000000050391 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53244450843 IErMin= 6 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 5.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.989D-02 0.172D-01 0.409D-01 0.353D+00 0.598D+00 Coeff: 0.668D-03-0.989D-02 0.172D-01 0.409D-01 0.353D+00 0.598D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=3.58D-05 DE=-5.04D-08 OVMax= 5.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.11D+00 8.74D-01 6.04D-01 8.17D-01 CP: 6.52D-01 E= -1122.53244452529 Delta-E= -0.000000016860 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53244452529 IErMin= 7 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.675D-02-0.159D-02 0.107D-01 0.183D+00 0.363D+00 Coeff-Com: 0.451D+00 Coeff: 0.527D-03-0.675D-02-0.159D-02 0.107D-01 0.183D+00 0.363D+00 Coeff: 0.451D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=9.89D-06 DE=-1.69D-08 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 8.74D-01 6.06D-01 8.28D-01 CP: 6.63D-01 5.53D-01 E= -1122.53244452613 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53244452613 IErMin= 8 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.259D-02-0.233D-02 0.227D-02 0.643D-01 0.133D+00 Coeff-Com: 0.214D+00 0.591D+00 Coeff: 0.212D-03-0.259D-02-0.233D-02 0.227D-02 0.643D-01 0.133D+00 Coeff: 0.214D+00 0.591D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=1.72D-06 DE=-8.39D-10 OVMax= 2.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.11D+00 8.74D-01 6.07D-01 8.29D-01 CP: 6.61D-01 5.44D-01 7.94D-01 E= -1122.53244452705 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53244452705 IErMin= 9 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-05 0.206D-04-0.451D-03-0.582D-03-0.262D-02-0.411D-02 Coeff-Com: 0.134D-01 0.194D+00 0.800D+00 Coeff: 0.239D-05 0.206D-04-0.451D-03-0.582D-03-0.262D-02-0.411D-02 Coeff: 0.134D-01 0.194D+00 0.800D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.46D-07 DE=-9.22D-10 OVMax= 5.57D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.11D+00 8.74D-01 6.07D-01 8.29D-01 CP: 6.60D-01 5.49D-01 8.51D-01 8.88D-01 E= -1122.53244452781 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53244452781 IErMin=10 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 4.08D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-05 0.111D-03-0.145D-03-0.414D-03-0.390D-02-0.713D-02 Coeff-Com: -0.124D-02 0.758D-01 0.441D+00 0.496D+00 Coeff: -0.688D-05 0.111D-03-0.145D-03-0.414D-03-0.390D-02-0.713D-02 Coeff: -0.124D-02 0.758D-01 0.441D+00 0.496D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=1.63D-07 DE=-7.59D-10 OVMax= 2.94D-07 SCF Done: E(RB+HF-LYP) = -1122.53244453 A.U. after 10 cycles Convg = 0.5864D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053226429D+02 PE=-5.322656791717D+03 EE= 2.175982205846D+03 Leave Link 502 at Sat May 24 03:41:40 2008, MaxMem= 62914560 cpu: 505.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 03:42:07 2008, MaxMem= 62914560 cpu: 25.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 03:42:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 03:44:48 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.55173871D+00 1.20180856D-01-1.91748229D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049660 0.000092280 -0.000195234 2 6 -0.000024638 -0.000049075 0.000057760 3 6 0.000012088 0.000059863 -0.000047304 4 6 0.000020908 -0.000018571 0.000097941 5 6 -0.000188865 -0.000089882 -0.000122681 6 7 0.000337224 0.000205984 0.000436565 7 1 0.000000034 -0.000010475 0.000006609 8 1 0.000004322 -0.000021623 0.000011080 9 1 0.000009555 -0.000004025 0.000002765 10 1 -0.000007161 -0.000010389 0.000007521 11 1 0.000006633 0.000001752 0.000012917 12 47 -0.000198771 -0.000366419 -0.000278829 13 47 0.000108088 0.000102745 -0.000067377 14 47 -0.000018377 -0.000048912 0.000096640 15 47 -0.000014316 0.000187576 -0.000038586 16 47 -0.000065964 0.000087404 0.000006137 17 47 0.000068899 -0.000118234 0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436565 RMS 0.000128096 Leave Link 716 at Sat May 24 03:44:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255205 RMS 0.000063554 Search for a local minimum. Step number 41 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 Trust test=-8.22D-01 RLast= 1.37D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.66762. Iteration 1 RMS(Cart)= 0.02985354 RMS(Int)= 0.00027785 Iteration 2 RMS(Cart)= 0.00032137 RMS(Int)= 0.00006570 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64786 0.00007 0.00005 0.00000 0.00004 2.64790 R2 2.58488 -0.00006 0.00004 0.00000 0.00003 2.58491 R3 2.04992 0.00000 -0.00001 0.00000 -0.00001 2.04992 R4 2.66122 0.00002 0.00004 0.00000 0.00003 2.66125 R5 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 R6 2.66168 -0.00005 -0.00006 0.00000 -0.00006 2.66162 R7 2.05172 0.00001 0.00001 0.00000 0.00001 2.05174 R8 2.64749 0.00006 0.00014 0.00000 0.00015 2.64764 R9 2.05008 0.00000 -0.00001 0.00000 -0.00001 2.05007 R10 2.58561 -0.00018 -0.00038 0.00000 -0.00038 2.58522 R11 2.05005 0.00000 -0.00001 0.00000 -0.00001 2.05005 R12 4.14650 0.00026 0.00139 0.00000 0.00138 4.14789 R13 5.37865 0.00001 0.00044 0.00000 0.00042 5.37907 R14 5.80133 -0.00002 -0.00284 0.00000 -0.00282 5.79850 R15 5.55385 -0.00012 -0.00160 0.00000 -0.00160 5.55224 R16 5.19676 0.00001 0.00106 0.00000 0.00108 5.19784 R17 5.57903 0.00021 0.00187 0.00000 0.00184 5.58087 R18 5.33251 0.00001 -0.00288 0.00000 -0.00291 5.32960 R19 5.30775 0.00009 0.00068 0.00000 0.00068 5.30842 R20 9.59255 -0.00009 -0.01071 0.00000 -0.01069 9.58186 R21 5.12186 0.00007 0.00240 0.00000 0.00242 5.12428 A1 2.12870 -0.00003 -0.00011 0.00000 -0.00010 2.12860 A2 2.10708 -0.00001 -0.00006 0.00000 -0.00006 2.10702 A3 2.04740 0.00004 0.00017 0.00000 0.00016 2.04756 A4 2.07891 -0.00003 -0.00008 0.00000 -0.00008 2.07883 A5 2.08780 0.00003 0.00012 0.00000 0.00012 2.08792 A6 2.11647 0.00000 -0.00004 0.00000 -0.00004 2.11644 A7 2.07575 0.00001 0.00009 0.00000 0.00009 2.07584 A8 2.10372 0.00000 -0.00006 0.00000 -0.00006 2.10366 A9 2.10371 -0.00001 -0.00003 0.00000 -0.00003 2.10368 A10 2.07881 -0.00003 -0.00007 0.00000 -0.00006 2.07875 A11 2.11622 0.00001 0.00000 0.00000 -0.00001 2.11621 A12 2.08815 0.00002 0.00007 0.00000 0.00007 2.08822 A13 2.12869 0.00001 -0.00004 0.00000 -0.00005 2.12864 A14 2.10739 -0.00002 0.00003 0.00000 0.00003 2.10742 A15 2.04710 0.00000 0.00002 0.00000 0.00002 2.04712 A16 2.07550 0.00006 0.00020 0.00000 0.00020 2.07570 A17 2.10283 -0.00014 -0.00231 0.00000 -0.00235 2.10048 A18 2.10410 0.00009 0.00212 0.00000 0.00215 2.10625 A19 2.56342 0.00011 0.00628 0.00000 0.00625 2.56966 A20 2.42316 0.00002 -0.00044 0.00000 -0.00039 2.42277 A21 1.05970 0.00012 -0.00018 0.00000 -0.00018 1.05951 A22 0.97754 0.00010 0.00010 0.00000 0.00010 0.97764 A23 2.06659 0.00002 0.00696 0.00000 0.00695 2.07354 A24 2.38084 -0.00006 -0.00927 0.00000 -0.00925 2.37159 A25 2.83170 0.00000 0.00677 0.00000 0.00678 2.83848 A26 1.40108 -0.00003 -0.00292 0.00000 -0.00290 1.39817 A27 1.54485 0.00008 0.00360 0.00000 0.00360 1.54845 A28 3.85872 -0.00007 0.00441 0.00000 0.00443 3.86315 A29 3.87499 -0.00009 0.02236 0.00000 0.02177 3.89675 A30 2.96439 0.00003 0.00758 0.00000 0.00756 2.97195 A31 3.60550 -0.00005 -0.00446 0.00000 -0.00449 3.60101 D1 0.00048 0.00001 0.00022 0.00000 0.00022 0.00070 D2 3.13889 0.00001 0.00029 0.00000 0.00029 3.13918 D3 -3.13711 -0.00001 -0.00021 0.00000 -0.00021 -3.13733 D4 0.00129 -0.00001 -0.00014 0.00000 -0.00014 0.00115 D5 -0.00023 -0.00001 -0.00006 0.00000 -0.00006 -0.00029 D6 -3.10024 -0.00001 -0.00023 0.00000 -0.00023 -3.10047 D7 3.13750 0.00001 0.00036 0.00000 0.00036 3.13785 D8 0.03749 0.00001 0.00019 0.00000 0.00018 0.03767 D9 -0.00047 -0.00001 -0.00020 0.00000 -0.00020 -0.00067 D10 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D11 -3.13882 -0.00001 -0.00027 0.00000 -0.00027 -3.13909 D12 0.00014 0.00000 -0.00007 0.00000 -0.00007 0.00007 D13 0.00023 0.00000 0.00002 0.00000 0.00002 0.00026 D14 3.13854 0.00001 0.00013 0.00000 0.00014 3.13867 D15 -3.13874 -0.00001 -0.00017 0.00000 -0.00017 -3.13891 D16 -0.00043 -0.00001 -0.00006 0.00000 -0.00006 -0.00049 D17 0.00002 0.00000 0.00014 0.00000 0.00014 0.00016 D18 3.13774 0.00000 0.00008 0.00000 0.00008 3.13782 D19 -3.13834 0.00000 0.00003 0.00000 0.00003 -3.13831 D20 -0.00062 0.00000 -0.00003 0.00000 -0.00003 -0.00065 D21 -0.00002 0.00000 -0.00013 0.00000 -0.00012 -0.00015 D22 3.09995 0.00000 -0.00006 0.00000 -0.00006 3.09990 D23 -3.13787 0.00000 -0.00006 0.00000 -0.00006 -3.13793 D24 -0.03789 0.00000 0.00000 0.00000 0.00000 -0.03789 D25 -0.01319 0.00009 -0.03657 0.00000 -0.03659 -0.04978 D26 -1.92964 -0.00008 -0.04679 0.00000 -0.04680 -1.97644 D27 -3.11252 0.00008 -0.03670 0.00000 -0.03672 3.13395 D28 1.25423 -0.00009 -0.04691 0.00000 -0.04693 1.20729 D29 2.69673 -0.00009 -0.00419 0.00000 -0.00421 2.69252 D30 -2.58949 0.00010 0.00983 0.00000 0.00980 -2.57969 D31 0.20745 0.00006 0.01488 0.00000 0.01483 0.22228 D32 1.68179 -0.00002 0.00382 0.00000 0.00382 1.68561 D33 -1.11731 0.00000 -0.00059 0.00000 -0.00057 -1.11789 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.087079 0.001800 NO RMS Displacement 0.029919 0.001200 NO Predicted change in Energy=-6.024206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 03:44:51 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397989 -0.389697 -0.877340 2 6 0 0.645924 -0.615866 0.483086 3 6 0 1.861516 -0.174473 1.040529 4 6 0 2.792872 0.481224 0.212019 5 6 0 2.483482 0.675405 -1.140597 6 7 0 1.302431 0.247079 -1.682071 7 1 0 2.076328 -0.335028 2.092620 8 1 0 -0.531155 -0.715075 -1.332909 9 1 0 -0.099128 -1.122873 1.086973 10 1 0 3.739572 0.839053 0.602681 11 1 0 3.179746 1.180198 -1.801863 12 47 0 0.827513 0.642212 -3.788300 13 47 0 -1.034010 0.337519 -5.920046 14 47 0 1.772973 -0.234854 -6.572569 15 47 0 0.720762 2.455304 -5.957993 16 47 0 3.230109 -0.808136 -8.918247 17 47 0 3.463780 -2.467871 -6.786646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401208 0.000000 3 C 2.422077 1.408273 0.000000 4 C 2.771402 2.426204 1.408471 0.000000 5 C 2.356486 2.771344 2.422075 1.401070 0.000000 6 N 1.367878 2.421483 2.811198 2.421531 1.368042 7 H 3.411814 2.171525 1.085734 2.171719 3.411809 8 H 1.084769 2.166379 3.413258 3.855786 3.325426 9 H 2.154808 1.084822 2.178473 3.420868 3.855613 10 H 3.855705 3.420782 2.178540 1.084850 2.154892 11 H 3.325280 3.855787 3.413511 2.166554 1.084837 12 Ag 3.118175 4.456509 5.005369 4.459944 3.123086 13 Ag 5.292291 6.688141 7.556177 7.229654 5.943908 14 Ag 5.860903 7.155255 7.613852 6.898086 5.553352 15 Ag 5.831916 7.136188 7.562827 6.801446 5.429781 16 Ag 8.535349 9.751926 10.072328 9.231218 7.952999 17 Ag 6.974079 8.013691 8.312135 7.624211 6.535980 6 7 8 9 10 6 N 0.000000 7 H 3.896929 0.000000 8 H 2.099927 4.321765 0.000000 9 H 3.392453 2.522823 2.491741 0.000000 10 H 3.392666 2.522848 4.939730 4.338123 0.000000 11 H 2.099851 4.322087 4.193181 4.939689 2.492312 12 Ag 2.194966 6.090957 3.117235 5.267112 5.272527 13 Ag 4.840203 8.621446 4.733143 7.218383 8.098431 14 Ag 4.936663 8.671076 5.744010 7.934855 7.516981 15 Ag 4.847484 8.627622 5.745433 7.943998 7.400535 16 Ag 7.562517 11.081256 8.467179 10.549280 9.675787 17 Ag 6.172444 9.236634 6.983914 8.746268 8.100244 11 12 13 14 15 11 H 0.000000 12 Ag 3.125437 0.000000 13 Ag 5.951914 2.846480 0.000000 14 Ag 5.171172 3.068435 2.938120 0.000000 15 Ag 4.994588 2.829534 2.750577 2.953270 0.000000 16 Ag 7.389109 5.847421 5.337083 2.820302 5.070500 17 Ag 6.183619 5.060889 5.371344 2.809096 5.696355 16 17 16 Ag 0.000000 17 Ag 2.711650 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2011021 0.0979134 0.0765871 Leave Link 202 at Sat May 24 03:44:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.2188830975 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 03:44:55 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 03:45:13 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 03:45:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.84049258509 Leave Link 401 at Sat May 24 03:45:49 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53147610424 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53147610424 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.120 Goal= None Shift= 0.000 GapD= 0.120 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.25D-04 MaxDP=6.19D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 1.00D+00 E= -1122.53243293942 Delta-E= -0.000956835177 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53243293942 IErMin= 2 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.964D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.961D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=7.69D-04 DE=-9.57D-04 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.96D-05 CP: 1.00D+00 1.10D+00 E= -1122.53244668573 Delta-E= -0.000013746313 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53244668573 IErMin= 3 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 4.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.389D+00 0.648D+00 Coeff: -0.376D-01 0.389D+00 0.648D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=3.33D-04 DE=-1.37D-05 OVMax= 7.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.10D+00 8.29D-01 E= -1122.53244709434 Delta-E= -0.000000408611 Rises=F Damp=F DIIS: error= 8.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53244709434 IErMin= 4 ErrMin= 8.36D-05 ErrMax= 8.36D-05 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 8.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-02 0.610D-01 0.454D+00 0.493D+00 Coeff: -0.740D-02 0.610D-01 0.454D+00 0.493D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=1.73D-04 DE=-4.09D-07 OVMax= 3.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.11D+00 8.62D-01 6.05D-01 E= -1122.53244784572 Delta-E= -0.000000751376 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53244784572 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.876D-02 0.189D+00 0.243D+00 0.561D+00 Coeff: -0.171D-02 0.876D-02 0.189D+00 0.243D+00 0.561D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=5.41D-05 DE=-7.51D-07 OVMax= 8.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.11D+00 8.75D-01 5.97D-01 7.63D-01 E= -1122.53244786321 Delta-E= -0.000000017485 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53244786321 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-03-0.970D-02 0.189D-01 0.458D-01 0.392D+00 0.552D+00 Coeff: 0.648D-03-0.970D-02 0.189D-01 0.458D-01 0.392D+00 0.552D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=2.07D-05 DE=-1.75D-08 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.11D+00 8.79D-01 6.11D-01 8.05D-01 CP: 6.45D-01 E= -1122.53244787178 Delta-E= -0.000000008573 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53244787178 IErMin= 7 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 7.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-03-0.666D-02-0.149D-02 0.120D-01 0.206D+00 0.334D+00 Coeff-Com: 0.455D+00 Coeff: 0.520D-03-0.666D-02-0.149D-02 0.120D-01 0.206D+00 0.334D+00 Coeff: 0.455D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=7.46D-06 DE=-8.57D-09 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.07D-08 CP: 1.00D+00 1.11D+00 8.79D-01 6.11D-01 8.20D-01 CP: 6.39D-01 5.66D-01 E= -1122.53244787213 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53244787213 IErMin= 8 ErrMin= 5.15D-07 ErrMax= 5.15D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.266D-02-0.238D-02 0.269D-02 0.760D-01 0.126D+00 Coeff-Com: 0.229D+00 0.571D+00 Coeff: 0.217D-03-0.266D-02-0.238D-02 0.269D-02 0.760D-01 0.126D+00 Coeff: 0.229D+00 0.571D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.36D-06 DE=-3.46D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.11D+00 8.79D-01 6.13D-01 8.22D-01 CP: 6.33D-01 5.56D-01 7.51D-01 E= -1122.53244787168 Delta-E= 0.000000000448 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53244787213 IErMin= 9 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-05-0.282D-04-0.500D-03-0.542D-03-0.157D-02-0.116D-02 Coeff-Com: 0.169D-01 0.185D+00 0.802D+00 Coeff: 0.630D-05-0.282D-04-0.500D-03-0.542D-03-0.157D-02-0.116D-02 Coeff: 0.169D-01 0.185D+00 0.802D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.36D-07 DE= 4.48D-10 OVMax= 3.72D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.68D-09 CP: 1.00D+00 1.11D+00 8.79D-01 6.13D-01 8.22D-01 CP: 6.33D-01 5.63D-01 8.08D-01 9.00D-01 E= -1122.53244787250 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53244787250 IErMin=10 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-05 0.114D-03-0.150D-03-0.432D-03-0.456D-02-0.654D-02 Coeff-Com: -0.230D-02 0.699D-01 0.446D+00 0.498D+00 Coeff: -0.707D-05 0.114D-03-0.150D-03-0.432D-03-0.456D-02-0.654D-02 Coeff: -0.230D-02 0.699D-01 0.446D+00 0.498D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=8.58D-08 DE=-8.20D-10 OVMax= 1.89D-07 SCF Done: E(RB+HF-LYP) = -1122.53244787 A.U. after 10 cycles Convg = 0.3972D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708052944271D+02 PE=-5.322423164291D+03 EE= 2.175866538894D+03 Leave Link 502 at Sat May 24 03:54:12 2008, MaxMem= 62914560 cpu: 500.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 03:54:39 2008, MaxMem= 62914560 cpu: 25.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 03:54:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 03:57:19 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.55576401D+00 1.16236662D-01-1.91878775D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010612 0.000042457 -0.000103903 2 6 -0.000010983 -0.000028520 0.000035899 3 6 0.000001850 0.000026614 -0.000023154 4 6 0.000008540 -0.000010420 0.000043102 5 6 -0.000095088 -0.000040672 -0.000055833 6 7 0.000131551 0.000146749 0.000251201 7 1 -0.000002724 -0.000006967 0.000003530 8 1 -0.000000920 -0.000007478 0.000004497 9 1 0.000001696 -0.000003635 -0.000002173 10 1 -0.000005361 -0.000006297 0.000007308 11 1 0.000001228 0.000003762 0.000009766 12 47 -0.000098413 -0.000290342 -0.000177028 13 47 0.000136744 0.000125624 -0.000024363 14 47 -0.000076428 -0.000061471 0.000054376 15 47 -0.000028241 0.000140464 -0.000018119 16 47 -0.000007206 0.000021445 0.000023860 17 47 0.000054370 -0.000051313 -0.000028967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290342 RMS 0.000081133 Leave Link 716 at Sat May 24 03:57:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148022 RMS 0.000042691 Search for a local minimum. Step number 42 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 Eigenvalues --- 0.00072 0.00206 0.00418 0.00731 0.01207 Eigenvalues --- 0.01584 0.01990 0.02012 0.02024 0.02047 Eigenvalues --- 0.02094 0.02113 0.02143 0.02301 0.02632 Eigenvalues --- 0.03180 0.03728 0.04960 0.06006 0.07572 Eigenvalues --- 0.07840 0.08252 0.10981 0.13040 0.15958 Eigenvalues --- 0.16000 0.16003 0.16056 0.16428 0.17494 Eigenvalues --- 0.22032 0.22117 0.22764 0.25074 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35425 0.41004 Eigenvalues --- 0.42012 0.44552 0.45878 0.51565 0.53358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08402873D-05. Quartic linear search produced a step of 1.62281. Iteration 1 RMS(Cart)= 0.02932485 RMS(Int)= 0.00034119 Iteration 2 RMS(Cart)= 0.00038258 RMS(Int)= 0.00009099 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64790 0.00004 -0.00005 -0.00003 -0.00007 2.64783 R2 2.58491 -0.00004 -0.00003 -0.00004 -0.00007 2.58485 R3 2.04992 0.00000 0.00001 0.00003 0.00003 2.04995 R4 2.66125 0.00001 -0.00004 -0.00005 -0.00008 2.66117 R5 2.05002 0.00000 0.00001 0.00000 0.00001 2.05003 R6 2.66162 -0.00003 0.00005 0.00007 0.00012 2.66174 R7 2.05174 0.00000 -0.00001 -0.00001 -0.00002 2.05172 R8 2.64764 0.00002 -0.00010 -0.00012 -0.00024 2.64740 R9 2.05007 0.00000 0.00001 0.00001 0.00002 2.05008 R10 2.58522 -0.00009 0.00031 0.00025 0.00056 2.58579 R11 2.05005 0.00000 0.00000 0.00000 0.00001 2.05005 R12 4.14789 0.00015 -0.00112 -0.00033 -0.00145 4.14643 R13 5.37907 -0.00004 -0.00040 -0.00555 -0.00591 5.37316 R14 5.79850 0.00002 0.00232 0.00345 0.00574 5.80424 R15 5.55224 -0.00011 0.00130 -0.00202 -0.00072 5.55152 R16 5.19784 0.00000 -0.00082 -0.00072 -0.00159 5.19625 R17 5.58087 0.00014 -0.00155 0.00108 -0.00041 5.58047 R18 5.32960 0.00001 0.00229 -0.00023 0.00211 5.33171 R19 5.30842 0.00006 -0.00056 0.00105 0.00050 5.30893 R20 9.58186 -0.00004 0.00867 -0.00548 0.00316 9.58502 R21 5.12428 0.00001 -0.00191 -0.00258 -0.00452 5.11976 A1 2.12860 -0.00002 0.00010 0.00010 0.00018 2.12879 A2 2.10702 0.00000 0.00004 0.00002 0.00007 2.10709 A3 2.04756 0.00002 -0.00014 -0.00012 -0.00025 2.04731 A4 2.07883 -0.00001 0.00006 0.00003 0.00009 2.07891 A5 2.08792 0.00001 -0.00010 -0.00012 -0.00022 2.08770 A6 2.11644 0.00000 0.00004 0.00010 0.00013 2.11657 A7 2.07584 0.00000 -0.00007 -0.00005 -0.00013 2.07572 A8 2.10366 0.00000 0.00004 0.00006 0.00011 2.10376 A9 2.10368 -0.00001 0.00003 -0.00001 0.00002 2.10370 A10 2.07875 -0.00001 0.00006 0.00005 0.00010 2.07885 A11 2.11621 0.00000 0.00000 -0.00004 -0.00004 2.11617 A12 2.08822 0.00001 -0.00005 -0.00001 -0.00006 2.08816 A13 2.12864 0.00001 0.00002 0.00002 0.00005 2.12870 A14 2.10742 -0.00001 -0.00002 0.00000 -0.00002 2.10739 A15 2.04712 0.00000 -0.00001 -0.00002 -0.00003 2.04709 A16 2.07570 0.00002 -0.00016 -0.00014 -0.00030 2.07540 A17 2.10048 -0.00003 0.00181 0.00105 0.00291 2.10339 A18 2.10625 0.00001 -0.00165 -0.00085 -0.00255 2.10370 A19 2.56966 0.00007 -0.00514 0.00233 -0.00281 2.56685 A20 2.42277 0.00003 0.00043 0.00992 0.01031 2.43309 A21 1.05951 0.00011 0.00015 0.00134 0.00149 1.06100 A22 0.97764 0.00008 -0.00008 0.00012 0.00004 0.97768 A23 2.07354 -0.00001 -0.00563 0.00238 -0.00324 2.07030 A24 2.37159 0.00000 0.00753 -0.00195 0.00553 2.37713 A25 2.83848 -0.00002 -0.00546 -0.00409 -0.00956 2.82892 A26 1.39817 -0.00001 0.00238 -0.00023 0.00213 1.40031 A27 1.54845 0.00005 -0.00292 0.00104 -0.00189 1.54656 A28 3.86315 -0.00007 -0.00352 -0.00460 -0.00816 3.85500 A29 3.89675 -0.00011 -0.01903 -0.01254 -0.03075 3.86600 A30 2.97195 -0.00002 -0.00615 0.00176 -0.00438 2.96757 A31 3.60101 -0.00003 0.00356 0.00163 0.00523 3.60624 D1 0.00070 0.00001 -0.00019 0.00011 -0.00007 0.00063 D2 3.13918 0.00001 -0.00024 0.00013 -0.00011 3.13907 D3 -3.13733 0.00000 0.00017 0.00001 0.00018 -3.13714 D4 0.00115 0.00000 0.00011 0.00003 0.00014 0.00129 D5 -0.00029 0.00000 0.00005 0.00002 0.00007 -0.00022 D6 -3.10047 -0.00001 0.00019 -0.00167 -0.00148 -3.10195 D7 3.13785 0.00001 -0.00029 0.00011 -0.00018 3.13768 D8 0.03767 0.00000 -0.00016 -0.00157 -0.00172 0.03595 D9 -0.00067 -0.00001 0.00016 -0.00015 0.00001 -0.00066 D10 3.13850 0.00000 0.00000 0.00013 0.00013 3.13863 D11 -3.13909 -0.00001 0.00022 -0.00017 0.00005 -3.13905 D12 0.00007 0.00000 0.00006 0.00011 0.00017 0.00024 D13 0.00026 0.00000 -0.00002 0.00007 0.00006 0.00031 D14 3.13867 0.00000 -0.00011 0.00013 0.00002 3.13869 D15 -3.13891 -0.00001 0.00014 -0.00021 -0.00007 -3.13897 D16 -0.00049 0.00000 0.00005 -0.00015 -0.00010 -0.00059 D17 0.00016 0.00000 -0.00012 0.00006 -0.00006 0.00010 D18 3.13782 0.00000 -0.00006 0.00003 -0.00004 3.13778 D19 -3.13831 0.00000 -0.00003 0.00000 -0.00003 -3.13834 D20 -0.00065 0.00000 0.00003 -0.00003 0.00000 -0.00066 D21 -0.00015 0.00000 0.00011 -0.00010 0.00000 -0.00015 D22 3.09990 0.00001 0.00005 0.00163 0.00168 3.10157 D23 -3.13793 0.00000 0.00005 -0.00007 -0.00002 -3.13796 D24 -0.03789 0.00001 -0.00001 0.00166 0.00166 -0.03624 D25 -0.04978 0.00008 0.02952 0.02667 0.05621 0.00643 D26 -1.97644 -0.00005 0.03777 0.00262 0.04042 -1.93601 D27 3.13395 0.00007 0.02962 0.02494 0.05458 -3.09465 D28 1.20729 -0.00006 0.03788 0.00089 0.03880 1.24609 D29 2.69252 -0.00008 0.00335 -0.02021 -0.01680 2.67572 D30 -2.57969 0.00007 -0.00798 0.00949 0.00158 -2.57811 D31 0.22228 0.00003 -0.01209 0.00331 -0.00870 0.21358 D32 1.68561 -0.00002 -0.00309 0.00252 -0.00057 1.68504 D33 -1.11789 0.00002 0.00050 -0.00515 -0.00468 -1.12257 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.087454 0.001800 NO RMS Displacement 0.029347 0.001200 NO Predicted change in Energy=-2.881515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 03:57:24 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411347 -0.409783 -0.884826 2 6 0 0.654502 -0.636893 0.476266 3 6 0 1.857051 -0.173638 1.044058 4 6 0 2.780634 0.504342 0.224724 5 6 0 2.476690 0.698295 -1.129030 6 7 0 1.308023 0.248627 -1.680728 7 1 0 2.067947 -0.334557 2.096873 8 1 0 -0.507987 -0.751619 -1.348218 9 1 0 -0.084439 -1.161436 1.072650 10 1 0 3.717258 0.879417 0.623435 11 1 0 3.167170 1.219954 -1.783237 12 47 0 0.846224 0.643494 -3.789123 13 47 0 -1.028071 0.381971 -5.911216 14 47 0 1.762432 -0.243996 -6.583201 15 47 0 0.767041 2.464437 -5.955410 16 47 0 3.207128 -0.838440 -8.932646 17 47 0 3.427753 -2.496054 -6.801043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401169 0.000000 3 C 2.422069 1.408232 0.000000 4 C 2.771325 2.426134 1.408535 0.000000 5 C 2.356505 2.771294 2.422092 1.400946 0.000000 6 N 1.367842 2.421540 2.811441 2.421719 1.368341 7 H 3.411820 2.171543 1.085722 2.171778 3.411789 8 H 1.084785 2.166399 3.413276 3.855725 3.325446 9 H 2.154645 1.084829 2.178520 3.420883 3.855564 10 H 3.855637 3.420720 2.178581 1.084858 2.154750 11 H 3.325319 3.855740 3.413519 2.166430 1.084840 12 Ag 3.119849 4.457544 5.004910 4.457833 3.120500 13 Ag 5.288043 6.683492 7.550396 7.222947 5.937400 14 Ag 5.858702 7.156672 7.628171 6.924203 5.580865 15 Ag 5.839391 7.141244 7.559108 6.789005 5.416281 16 Ag 8.530390 9.751110 10.089564 9.265117 7.986959 17 Ag 6.960808 8.006661 8.331046 7.666977 6.578763 6 7 8 9 10 6 N 0.000000 7 H 3.897161 0.000000 8 H 2.099749 4.321809 0.000000 9 H 3.392391 2.523000 2.491575 0.000000 10 H 3.392857 2.522891 4.939675 4.338177 0.000000 11 H 2.100099 4.322043 4.193223 4.939643 2.492114 12 Ag 2.194199 6.090497 3.120616 5.268847 5.269646 13 Ag 4.834474 8.615581 4.730377 7.214356 8.091184 14 Ag 4.948071 8.685922 5.728659 7.928725 7.551093 15 Ag 4.845140 8.623572 5.761504 7.953968 7.382227 16 Ag 7.574868 11.099637 8.445896 10.537774 9.722651 17 Ag 6.184185 9.257108 6.947402 8.724203 8.160912 11 12 13 14 15 11 H 0.000000 12 Ag 3.121326 0.000000 13 Ag 5.944953 2.843352 0.000000 14 Ag 5.211150 3.071473 2.937738 0.000000 15 Ag 4.971558 2.831060 2.749735 2.953055 0.000000 16 Ag 7.439934 5.850284 5.343721 2.821419 5.072174 17 Ag 6.249399 5.058924 5.378586 2.809362 5.692184 16 17 16 Ag 0.000000 17 Ag 2.709261 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017583 0.0975913 0.0764938 Leave Link 202 at Sat May 24 03:57:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9265888666 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 03:57:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 03:57:44 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 03:57:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.08510251670 Leave Link 401 at Sat May 24 03:58:21 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53155092210 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53155092210 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 GapD= 0.119 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.20D-04 MaxDP=5.47D-03 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.20D-04 CP: 1.00D+00 E= -1122.53243863224 Delta-E= -0.000887710140 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53243863224 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 3.51D-04 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.958D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.954D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=6.78D-04 DE=-8.88D-04 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 1.10D+00 E= -1122.53245116471 Delta-E= -0.000012532471 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53245116471 IErMin= 3 ErrMin= 7.81D-05 ErrMax= 7.81D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.434D+00 0.607D+00 Coeff: -0.415D-01 0.434D+00 0.607D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.80D-04 DE=-1.25D-05 OVMax= 6.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.10D+00 7.63D-01 E= -1122.53245192409 Delta-E= -0.000000759380 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53245192409 IErMin= 3 ErrMin= 7.81D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-02 0.743D-01 0.429D+00 0.505D+00 Coeff: -0.870D-02 0.743D-01 0.429D+00 0.505D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=2.24D-04 DE=-7.59D-07 OVMax= 3.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 1.10D+00 7.98D-01 6.73D-01 E= -1122.53245264570 Delta-E= -0.000000721608 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53245264570 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 6.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.172D-01 0.215D+00 0.287D+00 0.483D+00 Coeff: -0.267D-02 0.172D-01 0.215D+00 0.287D+00 0.483D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=5.64D-05 DE=-7.22D-07 OVMax= 9.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.10D+00 8.19D-01 6.39D-01 7.06D-01 E= -1122.53245268675 Delta-E= -0.000000041051 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53245268675 IErMin= 6 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.907D-02 0.269D-01 0.497D-01 0.292D+00 0.640D+00 Coeff: 0.552D-03-0.907D-02 0.269D-01 0.497D-01 0.292D+00 0.640D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=2.17D-05 DE=-4.11D-08 OVMax= 3.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.10D+00 8.25D-01 6.44D-01 7.36D-01 CP: 7.53D-01 E= -1122.53245269254 Delta-E= -0.000000005793 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53245269254 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03-0.646D-02 0.108D-02 0.119D-01 0.141D+00 0.363D+00 Coeff-Com: 0.490D+00 Coeff: 0.493D-03-0.646D-02 0.108D-02 0.119D-01 0.141D+00 0.363D+00 Coeff: 0.490D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=7.36D-06 DE=-5.79D-09 OVMax= 1.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 8.24D-01 6.49D-01 7.51D-01 CP: 7.50D-01 5.78D-01 E= -1122.53245269294 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53245269294 IErMin= 8 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.291D-02-0.245D-02 0.239D-02 0.552D-01 0.148D+00 Coeff-Com: 0.281D+00 0.519D+00 Coeff: 0.237D-03-0.291D-02-0.245D-02 0.239D-02 0.552D-01 0.148D+00 Coeff: 0.281D+00 0.519D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=1.67D-06 DE=-4.02D-10 OVMax= 4.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.10D+00 8.24D-01 6.52D-01 7.54D-01 CP: 7.42D-01 5.80D-01 6.47D-01 E= -1122.53245269308 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53245269308 IErMin= 9 ErrMin= 9.05D-08 ErrMax= 9.05D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 5.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-04-0.295D-03-0.729D-03-0.243D-03 0.381D-02 0.111D-01 Coeff-Com: 0.408D-01 0.161D+00 0.785D+00 Coeff: 0.277D-04-0.295D-03-0.729D-03-0.243D-03 0.381D-02 0.111D-01 Coeff: 0.408D-01 0.161D+00 0.785D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=3.15D-07 DE=-1.41D-10 OVMax= 5.36D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.10D+00 8.24D-01 6.52D-01 7.54D-01 CP: 7.42D-01 5.80D-01 6.82D-01 9.09D-01 E= -1122.53245269423 Delta-E= -0.000000001144 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.53245269423 IErMin=10 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.767D-04-0.170D-03-0.352D-03-0.238D-02-0.555D-02 Coeff-Com: -0.146D-02 0.384D-01 0.423D+00 0.548D+00 Coeff: -0.409D-05 0.767D-04-0.170D-03-0.352D-03-0.238D-02-0.555D-02 Coeff: -0.146D-02 0.384D-01 0.423D+00 0.548D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.29D-07 DE=-1.14D-09 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -1122.53245269 A.U. after 10 cycles Convg = 0.5231D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053171908D+02 PE=-5.321840629956D+03 EE= 2.175576271205D+03 Leave Link 502 at Sat May 24 04:06:49 2008, MaxMem= 62914560 cpu: 502.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 04:07:15 2008, MaxMem= 62914560 cpu: 25.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 04:07:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 04:09:56 2008, MaxMem= 62914560 cpu: 158.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56202345D+00 1.20822349D-01-1.91942416D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078606 0.000082317 -0.000256867 2 6 -0.000037983 -0.000038378 0.000076079 3 6 0.000036810 0.000045232 -0.000068351 4 6 0.000014851 -0.000017285 0.000132394 5 6 -0.000254487 -0.000096540 -0.000155723 6 7 0.000466192 0.000140737 0.000475541 7 1 -0.000003806 -0.000005347 0.000010342 8 1 0.000008750 -0.000024077 0.000019264 9 1 0.000015034 -0.000000544 0.000009407 10 1 -0.000007349 -0.000011037 0.000006299 11 1 0.000009892 -0.000006455 0.000011586 12 47 -0.000179775 -0.000201114 -0.000227429 13 47 -0.000000033 0.000050289 -0.000148801 14 47 0.000003270 -0.000041592 0.000096318 15 47 0.000016252 0.000142484 -0.000008900 16 47 -0.000063935 0.000136639 -0.000077910 17 47 0.000054923 -0.000155328 0.000106752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475541 RMS 0.000134714 Leave Link 716 at Sat May 24 04:09:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274007 RMS 0.000064723 Search for a local minimum. Step number 43 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 Trust test= 1.67D+00 RLast= 1.05D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00057 0.00200 0.00308 0.00523 0.01220 Eigenvalues --- 0.01583 0.01990 0.02013 0.02025 0.02049 Eigenvalues --- 0.02096 0.02110 0.02142 0.02305 0.02642 Eigenvalues --- 0.03158 0.03749 0.05217 0.06007 0.07513 Eigenvalues --- 0.07679 0.08271 0.11068 0.12303 0.15948 Eigenvalues --- 0.16001 0.16004 0.16043 0.16428 0.17704 Eigenvalues --- 0.22048 0.22130 0.22170 0.25093 0.35286 Eigenvalues --- 0.35399 0.35405 0.35409 0.35426 0.41007 Eigenvalues --- 0.42000 0.44546 0.45872 0.51554 0.53138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18429655D-05. Quartic linear search produced a step of 0.04231. Iteration 1 RMS(Cart)= 0.00867059 RMS(Int)= 0.00006407 Iteration 2 RMS(Cart)= 0.00010180 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64783 0.00009 0.00000 0.00007 0.00006 2.64789 R2 2.58485 -0.00006 0.00000 -0.00005 -0.00005 2.58479 R3 2.04995 -0.00001 0.00000 0.00001 0.00001 2.04996 R4 2.66117 0.00002 0.00000 0.00000 -0.00001 2.66116 R5 2.05003 -0.00001 0.00000 -0.00001 -0.00001 2.05002 R6 2.66174 -0.00007 0.00001 -0.00002 -0.00001 2.66173 R7 2.05172 0.00001 0.00000 0.00001 0.00001 2.05173 R8 2.64740 0.00008 -0.00001 0.00008 0.00007 2.64747 R9 2.05008 -0.00001 0.00000 -0.00001 -0.00001 2.05008 R10 2.58579 -0.00023 0.00002 -0.00022 -0.00020 2.58559 R11 2.05005 0.00000 0.00000 -0.00001 -0.00001 2.05004 R12 4.14643 0.00027 -0.00006 0.00174 0.00168 4.14811 R13 5.37316 0.00010 -0.00025 -0.00367 -0.00390 5.36926 R14 5.80424 -0.00005 0.00024 -0.01514 -0.01488 5.78936 R15 5.55152 -0.00007 -0.00003 0.00004 -0.00002 5.55150 R16 5.19625 0.00002 -0.00007 0.00069 0.00062 5.19687 R17 5.58047 0.00015 -0.00002 0.00248 0.00245 5.58292 R18 5.33171 -0.00002 0.00009 -0.00171 -0.00163 5.33008 R19 5.30893 0.00006 0.00002 0.00181 0.00184 5.31076 R20 9.58502 -0.00006 0.00013 -0.01282 -0.01268 9.57234 R21 5.11976 0.00017 -0.00019 0.00041 0.00021 5.11998 A1 2.12879 -0.00005 0.00001 -0.00005 -0.00004 2.12875 A2 2.10709 0.00000 0.00000 -0.00006 -0.00006 2.10702 A3 2.04731 0.00005 -0.00001 0.00012 0.00011 2.04741 A4 2.07891 -0.00003 0.00000 -0.00005 -0.00005 2.07887 A5 2.08770 0.00004 -0.00001 0.00005 0.00004 2.08774 A6 2.11657 -0.00001 0.00001 0.00000 0.00001 2.11657 A7 2.07572 0.00001 -0.00001 0.00005 0.00005 2.07576 A8 2.10376 0.00000 0.00000 -0.00001 0.00000 2.10376 A9 2.10370 -0.00001 0.00000 -0.00004 -0.00004 2.10366 A10 2.07885 -0.00003 0.00000 -0.00005 -0.00004 2.07881 A11 2.11617 0.00001 0.00000 -0.00002 -0.00002 2.11615 A12 2.08816 0.00002 0.00000 0.00006 0.00006 2.08822 A13 2.12870 0.00002 0.00000 -0.00002 -0.00002 2.12868 A14 2.10739 -0.00002 0.00000 -0.00002 -0.00002 2.10738 A15 2.04709 0.00000 0.00000 0.00004 0.00004 2.04712 A16 2.07540 0.00008 -0.00001 0.00012 0.00010 2.07551 A17 2.10339 -0.00019 0.00012 -0.00088 -0.00075 2.10264 A18 2.10370 0.00011 -0.00011 0.00078 0.00067 2.10437 A19 2.56685 0.00011 -0.00012 0.00787 0.00762 2.57447 A20 2.43309 -0.00004 0.00044 0.00460 0.00487 2.43796 A21 1.06100 0.00005 0.00006 0.00100 0.00107 1.06207 A22 0.97768 0.00005 0.00000 0.00188 0.00189 0.97957 A23 2.07030 -0.00002 -0.00014 0.00420 0.00407 2.07437 A24 2.37713 -0.00005 0.00023 -0.00911 -0.00888 2.36825 A25 2.82892 -0.00001 -0.00040 -0.00412 -0.00457 2.82435 A26 1.40031 -0.00003 0.00009 -0.00190 -0.00184 1.39847 A27 1.54656 0.00004 -0.00008 0.00260 0.00250 1.54906 A28 3.85500 -0.00004 -0.00035 -0.00687 -0.00722 3.84777 A29 3.86600 -0.00010 -0.00130 -0.01992 -0.02119 3.84481 A30 2.96757 0.00000 -0.00019 0.00592 0.00575 2.97333 A31 3.60624 -0.00003 0.00022 -0.00614 -0.00591 3.60033 D1 0.00063 0.00001 0.00000 0.00023 0.00023 0.00086 D2 3.13907 0.00001 0.00000 0.00036 0.00035 3.13942 D3 -3.13714 -0.00001 0.00001 -0.00027 -0.00026 -3.13741 D4 0.00129 -0.00001 0.00001 -0.00014 -0.00014 0.00116 D5 -0.00022 0.00000 0.00000 -0.00007 -0.00007 -0.00029 D6 -3.10195 0.00000 -0.00006 -0.00076 -0.00082 -3.10277 D7 3.13768 0.00001 -0.00001 0.00041 0.00040 3.13808 D8 0.03595 0.00001 -0.00007 -0.00027 -0.00034 0.03560 D9 -0.00066 0.00000 0.00000 -0.00018 -0.00018 -0.00085 D10 3.13863 0.00000 0.00001 0.00005 0.00005 3.13868 D11 -3.13905 -0.00001 0.00000 -0.00032 -0.00031 -3.13936 D12 0.00024 0.00000 0.00001 -0.00008 -0.00008 0.00017 D13 0.00031 0.00000 0.00000 -0.00001 0.00000 0.00031 D14 3.13869 0.00000 0.00000 0.00014 0.00014 3.13884 D15 -3.13897 0.00000 0.00000 -0.00024 -0.00024 -3.13922 D16 -0.00059 0.00000 0.00000 -0.00009 -0.00010 -0.00069 D17 0.00010 0.00000 0.00000 0.00017 0.00017 0.00026 D18 3.13778 0.00000 0.00000 0.00012 0.00012 3.13789 D19 -3.13834 0.00000 0.00000 0.00002 0.00002 -3.13832 D20 -0.00066 0.00000 0.00000 -0.00003 -0.00003 -0.00068 D21 -0.00015 0.00000 0.00000 -0.00013 -0.00013 -0.00028 D22 3.10157 -0.00001 0.00007 0.00052 0.00059 3.10216 D23 -3.13796 0.00000 0.00000 -0.00008 -0.00008 -3.13804 D24 -0.03624 -0.00001 0.00007 0.00057 0.00064 -0.03560 D25 0.00643 0.00004 0.00238 0.01532 0.01773 0.02416 D26 -1.93601 -0.00004 0.00171 -0.01439 -0.01271 -1.94873 D27 -3.09465 0.00004 0.00231 0.01464 0.01698 -3.07767 D28 1.24609 -0.00004 0.00164 -0.01507 -0.01346 1.23263 D29 2.67572 -0.00002 -0.00071 -0.01949 -0.02021 2.65551 D30 -2.57811 0.00010 0.00007 0.01682 0.01687 -2.56124 D31 0.21358 0.00008 -0.00037 0.00929 0.00895 0.22252 D32 1.68504 -0.00002 -0.00002 0.00078 0.00075 1.68579 D33 -1.12257 -0.00002 -0.00020 -0.01130 -0.01147 -1.13405 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.033860 0.001800 NO RMS Displacement 0.008630 0.001200 NO Predicted change in Energy=-5.981690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 04:10:00 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409670 -0.411813 -0.881401 2 6 0 0.652546 -0.632839 0.480777 3 6 0 1.855441 -0.167915 1.046457 4 6 0 2.779724 0.505328 0.224026 5 6 0 2.476075 0.693055 -1.130709 6 7 0 1.307070 0.241956 -1.680260 7 1 0 2.066195 -0.324165 2.100008 8 1 0 -0.509822 -0.755282 -1.343280 9 1 0 -0.086780 -1.154125 1.079524 10 1 0 3.716676 0.881352 0.621059 11 1 0 3.167131 1.210876 -1.787345 12 47 0 0.844831 0.625576 -3.791558 13 47 0 -1.025746 0.387346 -5.916907 14 47 0 1.764794 -0.247508 -6.580292 15 47 0 0.777271 2.463675 -5.945874 16 47 0 3.196303 -0.829145 -8.939959 17 47 0 3.439322 -2.492253 -6.814936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401203 0.000000 3 C 2.422060 1.408228 0.000000 4 C 2.771330 2.426156 1.408527 0.000000 5 C 2.356463 2.771307 2.422087 1.400982 0.000000 6 N 1.367815 2.421518 2.811350 2.421648 1.368236 7 H 3.411826 2.171542 1.085727 2.171749 3.411784 8 H 1.084790 2.166397 3.413256 3.855736 3.325424 9 H 2.154696 1.084823 2.178515 3.420893 3.855571 10 H 3.855639 3.420723 2.178559 1.084854 2.154818 11 H 3.325274 3.855750 3.413507 2.166448 1.084836 12 Ag 3.120025 4.457963 5.005732 4.459056 3.121799 13 Ag 5.296734 6.692368 7.556321 7.225412 5.938341 14 Ag 5.860095 7.158510 7.627702 6.920663 5.575709 15 Ag 5.835447 7.134830 7.548537 6.775884 5.404336 16 Ag 8.536970 9.760098 10.097705 9.270004 7.988755 17 Ag 6.979532 8.028136 8.349414 7.679032 6.586688 6 7 8 9 10 6 N 0.000000 7 H 3.897075 0.000000 8 H 2.099794 4.321801 0.000000 9 H 3.392384 2.523000 2.491590 0.000000 10 H 3.392801 2.522826 4.939685 4.338161 0.000000 11 H 2.100024 4.322029 4.193203 4.939647 2.492188 12 Ag 2.195088 6.091330 3.120243 5.269030 5.271063 13 Ag 4.838631 8.621907 4.742345 7.225498 8.091947 14 Ag 4.945645 8.685870 5.732190 7.932405 7.546100 15 Ag 4.838614 8.612177 5.762131 7.949294 7.366713 16 Ag 7.577579 11.109142 8.452831 10.548663 9.726750 17 Ag 6.195748 9.276978 6.967914 8.749084 8.170199 11 12 13 14 15 11 H 0.000000 12 Ag 3.122903 0.000000 13 Ag 5.942365 2.841288 0.000000 14 Ag 5.202477 3.063600 2.937726 0.000000 15 Ag 4.957247 2.832710 2.750063 2.954353 0.000000 16 Ag 7.437905 5.843943 5.333329 2.820558 5.065464 17 Ag 6.250114 5.058958 5.388449 2.810335 5.692364 16 17 16 Ag 0.000000 17 Ag 2.709375 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2022411 0.0974988 0.0764763 Leave Link 202 at Sat May 24 04:10:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0262996146 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 04:10:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 04:10:21 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 04:10:23 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.85421997260 Leave Link 401 at Sat May 24 04:10:59 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53240198233 DIIS: error= 5.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53240198233 IErMin= 1 ErrMin= 5.41D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.37D-03 OVMax= 2.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.58D-05 CP: 1.00D+00 E= -1122.53245937148 Delta-E= -0.000057389153 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53245937148 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 5.99D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-01 0.107D+01 Coeff: -0.678D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.63D-04 DE=-5.74D-05 OVMax= 7.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.08D+00 E= -1122.53245998543 Delta-E= -0.000000613947 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53245998543 IErMin= 3 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.562D+00 0.483D+00 Coeff: -0.456D-01 0.562D+00 0.483D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=1.96D-04 DE=-6.14D-07 OVMax= 3.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.09D+00 6.28D-01 E= -1122.53246044659 Delta-E= -0.000000461160 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246044659 IErMin= 4 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.139D+00 0.258D+00 0.617D+00 Coeff: -0.137D-01 0.139D+00 0.258D+00 0.617D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.58D-05 DE=-4.61D-07 OVMax= 8.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.09D+00 6.18D-01 8.53D-01 E= -1122.53246048036 Delta-E= -0.000000033772 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246048036 IErMin= 5 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.127D-01 0.855D-01 0.295D+00 0.609D+00 Coeff: -0.228D-02 0.127D-01 0.855D-01 0.295D+00 0.609D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=1.88D-05 DE=-3.38D-08 OVMax= 4.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.09D+00 6.49D-01 8.39D-01 7.32D-01 E= -1122.53246048483 Delta-E= -0.000000004471 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246048483 IErMin= 6 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.104D-01 0.275D-01 0.125D+00 0.403D+00 0.455D+00 Coeff: 0.247D-03-0.104D-01 0.275D-01 0.125D+00 0.403D+00 0.455D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=7.65D-06 DE=-4.47D-09 OVMax= 1.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.09D+00 6.51D-01 8.55D-01 7.69D-01 CP: 6.36D-01 E= -1122.53246048627 Delta-E= -0.000000001434 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246048627 IErMin= 7 ErrMin= 8.77D-07 ErrMax= 8.77D-07 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.747D-02 0.305D-02 0.302D-01 0.142D+00 0.230D+00 Coeff-Com: 0.602D+00 Coeff: 0.429D-03-0.747D-02 0.305D-02 0.302D-01 0.142D+00 0.230D+00 Coeff: 0.602D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=2.84D-06 DE=-1.43D-09 OVMax= 4.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.09D+00 6.52D-01 8.58D-01 7.79D-01 CP: 6.42D-01 7.52D-01 E= -1122.53246048518 Delta-E= 0.000000001090 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53246048627 IErMin= 8 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.365D-02-0.180D-02 0.376D-02 0.427D-01 0.918D-01 Coeff-Com: 0.406D+00 0.461D+00 Coeff: 0.253D-03-0.365D-02-0.180D-02 0.376D-02 0.427D-01 0.918D-01 Coeff: 0.406D+00 0.461D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=9.43D-07 DE= 1.09D-09 OVMax= 1.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.09D+00 6.52D-01 8.60D-01 7.79D-01 CP: 6.47D-01 7.79D-01 6.18D-01 E= -1122.53246048471 Delta-E= 0.000000000465 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53246048627 IErMin= 9 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 4.60D-13 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-04-0.948D-03-0.921D-03-0.505D-03 0.649D-02 0.199D-01 Coeff-Com: 0.124D+00 0.202D+00 0.649D+00 Coeff: 0.727D-04-0.948D-03-0.921D-03-0.505D-03 0.649D-02 0.199D-01 Coeff: 0.124D+00 0.202D+00 0.649D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=1.74D-07 DE= 4.65D-10 OVMax= 3.11D-07 SCF Done: E(RB+HF-LYP) = -1122.53246048 A.U. after 9 cycles Convg = 0.7151D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708052451947D+02 PE=-5.322038418710D+03 EE= 2.175674413416D+03 Leave Link 502 at Sat May 24 04:18:31 2008, MaxMem= 62914560 cpu: 449.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 04:18:57 2008, MaxMem= 62914560 cpu: 25.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 04:18:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 04:21:37 2008, MaxMem= 62914560 cpu: 158.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56770874D+00 1.28782053D-01-1.92033582D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069979 0.000027880 -0.000201003 2 6 -0.000040519 -0.000019440 0.000051085 3 6 0.000044384 0.000027094 -0.000054054 4 6 0.000004360 -0.000015141 0.000106632 5 6 -0.000209011 -0.000061274 -0.000114441 6 7 0.000379097 0.000067356 0.000306152 7 1 -0.000007999 -0.000002606 0.000008566 8 1 0.000006919 -0.000013358 0.000014968 9 1 0.000007953 0.000003838 0.000010083 10 1 -0.000005054 -0.000008972 0.000003569 11 1 0.000011862 -0.000011546 0.000007891 12 47 -0.000106397 -0.000011991 0.000002902 13 47 -0.000040143 0.000015137 -0.000189992 14 47 0.000012351 -0.000052142 -0.000008167 15 47 0.000021668 0.000063407 0.000033200 16 47 -0.000033759 0.000111288 -0.000102534 17 47 0.000024267 -0.000119530 0.000125142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379097 RMS 0.000097439 Leave Link 716 at Sat May 24 04:21:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188674 RMS 0.000050626 Search for a local minimum. Step number 44 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 Trust test= 1.30D+00 RLast= 5.52D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00038 0.00191 0.00266 0.00458 0.01288 Eigenvalues --- 0.01581 0.01991 0.02013 0.02025 0.02049 Eigenvalues --- 0.02098 0.02105 0.02144 0.02308 0.02556 Eigenvalues --- 0.03275 0.03818 0.05543 0.05972 0.07126 Eigenvalues --- 0.07698 0.08350 0.11013 0.11671 0.15955 Eigenvalues --- 0.16001 0.16004 0.16031 0.16427 0.17624 Eigenvalues --- 0.21880 0.22063 0.22144 0.25069 0.35286 Eigenvalues --- 0.35399 0.35405 0.35408 0.35426 0.40984 Eigenvalues --- 0.41985 0.44534 0.45846 0.51482 0.52791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.06226987D-06. Quartic linear search produced a step of 0.47779. Iteration 1 RMS(Cart)= 0.02329421 RMS(Int)= 0.00061765 Iteration 2 RMS(Cart)= 0.00026523 RMS(Int)= 0.00052258 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00052255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64789 0.00007 0.00003 0.00007 0.00016 2.64805 R2 2.58479 -0.00003 -0.00002 -0.00007 -0.00008 2.58471 R3 2.04996 -0.00001 0.00000 -0.00001 -0.00001 2.04994 R4 2.66116 0.00003 0.00000 0.00006 0.00008 2.66125 R5 2.05002 0.00000 -0.00001 0.00000 -0.00001 2.05001 R6 2.66173 -0.00006 -0.00001 -0.00007 -0.00011 2.66162 R7 2.05173 0.00001 0.00000 0.00001 0.00002 2.05174 R8 2.64747 0.00006 0.00003 0.00011 0.00009 2.64756 R9 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R10 2.58559 -0.00019 -0.00009 -0.00025 -0.00035 2.58524 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.14811 0.00016 0.00080 0.00120 0.00202 4.15013 R13 5.36926 0.00015 -0.00186 0.00094 -0.00066 5.36860 R14 5.78936 0.00002 -0.00711 -0.00761 -0.01489 5.77448 R15 5.55150 -0.00005 -0.00001 0.00409 0.00403 5.55553 R16 5.19687 0.00001 0.00030 0.00049 0.00059 5.19746 R17 5.58292 0.00005 0.00117 -0.00155 -0.00015 5.58277 R18 5.33008 -0.00005 -0.00078 -0.00096 -0.00156 5.32853 R19 5.31076 0.00001 0.00088 0.00087 0.00179 5.31256 R20 9.57234 0.00001 -0.00606 -0.00502 -0.01120 9.56114 R21 5.11998 0.00018 0.00010 0.00155 0.00151 5.12149 A1 2.12875 -0.00005 -0.00002 -0.00009 -0.00017 2.12858 A2 2.10702 0.00000 -0.00003 -0.00003 -0.00004 2.10698 A3 2.04741 0.00005 0.00005 0.00012 0.00021 2.04763 A4 2.07887 -0.00002 -0.00002 -0.00003 -0.00003 2.07883 A5 2.08774 0.00003 0.00002 0.00010 0.00012 2.08787 A6 2.11657 -0.00001 0.00000 -0.00007 -0.00009 2.11648 A7 2.07576 0.00001 0.00002 0.00005 0.00007 2.07583 A8 2.10376 0.00000 0.00000 -0.00003 -0.00001 2.10375 A9 2.10366 -0.00001 -0.00002 -0.00002 -0.00005 2.10360 A10 2.07881 -0.00002 -0.00002 -0.00006 -0.00010 2.07871 A11 2.11615 0.00001 -0.00001 0.00005 0.00007 2.11622 A12 2.08822 0.00001 0.00003 0.00001 0.00004 2.08826 A13 2.12868 0.00002 -0.00001 -0.00001 0.00004 2.12873 A14 2.10738 -0.00002 -0.00001 -0.00008 -0.00010 2.10727 A15 2.04712 0.00000 0.00002 0.00008 0.00006 2.04718 A16 2.07551 0.00006 0.00005 0.00015 0.00019 2.07570 A17 2.10264 -0.00014 -0.00036 -0.00015 -0.00018 2.10246 A18 2.10437 0.00008 0.00032 -0.00003 -0.00003 2.10435 A19 2.57447 0.00009 0.00364 0.00028 0.00422 2.57869 A20 2.43796 -0.00005 0.00233 -0.00159 0.00029 2.43824 A21 1.06207 -0.00003 0.00051 -0.00028 0.00019 1.06227 A22 0.97957 -0.00002 0.00090 0.00079 0.00166 0.98123 A23 2.07437 -0.00004 0.00195 -0.00370 -0.00147 2.07290 A24 2.36825 -0.00001 -0.00424 0.00155 -0.00289 2.36535 A25 2.82435 -0.00003 -0.00218 -0.01063 -0.01284 2.81151 A26 1.39847 -0.00003 -0.00088 0.00211 0.00119 1.39966 A27 1.54906 -0.00001 0.00119 -0.00134 -0.00011 1.54895 A28 3.84777 0.00000 -0.00345 -0.01053 -0.01416 3.83361 A29 3.84481 -0.00010 -0.01012 -0.03679 -0.04223 3.80258 A30 2.97333 -0.00003 0.00275 -0.00210 0.00077 2.97409 A31 3.60033 0.00000 -0.00282 0.00175 -0.00093 3.59940 D1 0.00086 0.00000 0.00011 -0.00014 0.00000 0.00086 D2 3.13942 0.00000 0.00017 -0.00013 0.00007 3.13950 D3 -3.13741 -0.00001 -0.00013 -0.00008 -0.00021 -3.13762 D4 0.00116 0.00000 -0.00007 -0.00007 -0.00014 0.00101 D5 -0.00029 0.00000 -0.00003 0.00015 0.00010 -0.00019 D6 -3.10277 0.00001 -0.00039 0.00097 0.00056 -3.10221 D7 3.13808 0.00001 0.00019 0.00010 0.00031 3.13839 D8 0.03560 0.00001 -0.00016 0.00091 0.00077 0.03637 D9 -0.00085 0.00000 -0.00009 -0.00001 -0.00011 -0.00096 D10 3.13868 0.00000 0.00003 0.00007 0.00008 3.13876 D11 -3.13936 0.00000 -0.00015 -0.00002 -0.00019 -3.13955 D12 0.00017 0.00000 -0.00004 0.00006 0.00001 0.00017 D13 0.00031 0.00000 0.00000 0.00014 0.00012 0.00043 D14 3.13884 0.00000 0.00007 0.00011 0.00017 3.13901 D15 -3.13922 0.00000 -0.00012 0.00006 -0.00007 -3.13929 D16 -0.00069 0.00000 -0.00005 0.00004 -0.00002 -0.00071 D17 0.00026 0.00000 0.00008 -0.00013 -0.00002 0.00025 D18 3.13789 0.00000 0.00006 0.00003 0.00009 3.13798 D19 -3.13832 0.00000 0.00001 -0.00011 -0.00007 -3.13838 D20 -0.00068 0.00000 -0.00001 0.00006 0.00004 -0.00065 D21 -0.00028 0.00000 -0.00006 -0.00002 -0.00009 -0.00037 D22 3.10216 -0.00001 0.00028 -0.00083 -0.00056 3.10160 D23 -3.13804 0.00000 -0.00004 -0.00017 -0.00020 -3.13823 D24 -0.03560 -0.00001 0.00030 -0.00099 -0.00066 -0.03626 D25 0.02416 0.00000 0.00847 0.03448 0.04313 0.06729 D26 -1.94873 0.00001 -0.00607 0.03306 0.02710 -1.92162 D27 -3.07767 0.00001 0.00811 0.03531 0.04359 -3.03408 D28 1.23263 0.00001 -0.00643 0.03388 0.02756 1.26020 D29 2.65551 0.00004 -0.00966 0.00032 -0.00914 2.64637 D30 -2.56124 0.00008 0.00806 0.00060 0.00897 -2.55226 D31 0.22252 0.00007 0.00427 -0.01096 -0.00643 0.21609 D32 1.68579 0.00000 0.00036 -0.00263 -0.00224 1.68355 D33 -1.13405 -0.00003 -0.00548 -0.00923 -0.01479 -1.14883 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.085993 0.001800 NO RMS Displacement 0.023348 0.001200 NO Predicted change in Energy=-3.283398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 04:21:42 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420297 -0.428645 -0.889335 2 6 0 0.661344 -0.650991 0.473041 3 6 0 1.854404 -0.168918 1.045268 4 6 0 2.771012 0.522129 0.229142 5 6 0 2.469625 0.710129 -1.126109 6 7 0 1.310306 0.242555 -1.681908 7 1 0 2.063545 -0.325866 2.099046 8 1 0 -0.491634 -0.785275 -1.356189 9 1 0 -0.071731 -1.186451 1.066935 10 1 0 3.700295 0.911522 0.631279 11 1 0 3.154942 1.241371 -1.778018 12 47 0 0.849568 0.627913 -3.794328 13 47 0 -1.026786 0.432852 -5.918519 14 47 0 1.754609 -0.255980 -6.575887 15 47 0 0.817186 2.473370 -5.943722 16 47 0 3.174776 -0.855490 -8.936949 17 47 0 3.418945 -2.510105 -6.804420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401289 0.000000 3 C 2.422150 1.408272 0.000000 4 C 2.771431 2.426190 1.408466 0.000000 5 C 2.356398 2.771247 2.422003 1.401030 0.000000 6 N 1.367771 2.421442 2.811199 2.421557 1.368049 7 H 3.411928 2.171582 1.085735 2.171669 3.411717 8 H 1.084783 2.166443 3.413325 3.855832 3.325390 9 H 2.154845 1.084816 2.178495 3.420867 3.855509 10 H 3.855736 3.420776 2.178543 1.084853 2.154883 11 H 3.325206 3.855689 3.413394 2.166427 1.084833 12 Ag 3.120829 4.458864 5.006628 4.459984 3.122617 13 Ag 5.303669 6.698995 7.560271 7.226685 5.938767 14 Ag 5.843549 7.144134 7.622305 6.924374 5.580743 15 Ag 5.841749 7.138681 7.543440 6.762325 5.389710 16 Ag 8.516657 9.742026 10.092543 9.277828 7.997351 17 Ag 6.950726 8.001382 8.339457 7.686693 6.596539 6 7 8 9 10 6 N 0.000000 7 H 3.896933 0.000000 8 H 2.099884 4.321880 0.000000 9 H 3.392377 2.522947 2.491745 0.000000 10 H 3.392697 2.522780 4.939779 4.338141 0.000000 11 H 2.099894 4.321922 4.193179 4.939585 2.492172 12 Ag 2.196155 6.092232 3.120968 5.269971 5.271914 13 Ag 4.842218 8.625957 4.752375 7.234006 8.091617 14 Ag 4.939329 8.680714 5.707101 7.912903 7.555924 15 Ag 4.835573 8.606698 5.777303 7.958252 7.347267 16 Ag 7.570837 11.104437 8.421129 10.522692 9.744203 17 Ag 6.185760 9.267131 6.924657 8.711780 8.190012 11 12 13 14 15 11 H 0.000000 12 Ag 3.123554 0.000000 13 Ag 5.940059 2.840940 0.000000 14 Ag 5.217522 3.055721 2.939861 0.000000 15 Ag 4.933155 2.833135 2.750378 2.954276 0.000000 16 Ag 7.459726 5.835548 5.331404 2.819734 5.059540 17 Ag 6.277578 5.050693 5.404659 2.811285 5.687264 16 17 16 Ag 0.000000 17 Ag 2.710176 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2018696 0.0977223 0.0765436 Leave Link 202 at Sat May 24 04:21:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.3313224164 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 04:21:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 04:22:03 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 04:22:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.50533602246 Leave Link 401 at Sat May 24 04:22:39 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53189639619 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53189639619 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.80D-04 MaxDP=4.48D-03 OVMax= 8.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 E= -1122.53245469892 Delta-E= -0.000558302725 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53245469892 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.959D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.957D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=5.42D-04 DE=-5.58D-04 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246280007 Delta-E= -0.000008101154 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246280007 IErMin= 3 ErrMin= 4.38D-05 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.397D+00 0.641D+00 Coeff: -0.383D-01 0.397D+00 0.641D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.81D-04 DE=-8.10D-06 OVMax= 5.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.02D-06 CP: 1.00D+00 1.10D+00 7.58D-01 E= -1122.53246324367 Delta-E= -0.000000443600 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246324367 IErMin= 4 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.593D-01 0.418D+00 0.530D+00 Coeff: -0.727D-02 0.593D-01 0.418D+00 0.530D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=1.06D-04 DE=-4.44D-07 OVMax= 1.72D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.11D+00 8.04D-01 6.84D-01 E= -1122.53246357778 Delta-E= -0.000000334111 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246357778 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.943D-02 0.180D+00 0.256D+00 0.557D+00 Coeff: -0.180D-02 0.943D-02 0.180D+00 0.256D+00 0.557D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.56D-05 DE=-3.34D-07 OVMax= 5.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.00D+00 1.11D+00 8.22D-01 6.54D-01 7.80D-01 E= -1122.53246358728 Delta-E= -0.000000009498 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246358728 IErMin= 6 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-03-0.952D-02 0.213D-01 0.450D-01 0.398D+00 0.545D+00 Coeff: 0.622D-03-0.952D-02 0.213D-01 0.450D-01 0.398D+00 0.545D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=2.10D-05 DE=-9.50D-09 OVMax= 2.85D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.11D+00 8.26D-01 6.62D-01 8.22D-01 CP: 6.35D-01 E= -1122.53246359274 Delta-E= -0.000000005462 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246359274 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 4.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.624D-02 0.934D-03 0.129D-01 0.201D+00 0.312D+00 Coeff-Com: 0.479D+00 Coeff: 0.477D-03-0.624D-02 0.934D-03 0.129D-01 0.201D+00 0.312D+00 Coeff: 0.479D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.82D-06 DE=-5.46D-09 OVMax= 7.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 1.11D+00 8.26D-01 6.67D-01 8.34D-01 CP: 6.29D-01 6.08D-01 E= -1122.53246359260 Delta-E= 0.000000000144 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53246359274 IErMin= 8 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.268D-02-0.216D-02 0.311D-02 0.764D-01 0.123D+00 Coeff-Com: 0.285D+00 0.517D+00 Coeff: 0.217D-03-0.268D-02-0.216D-02 0.311D-02 0.764D-01 0.123D+00 Coeff: 0.285D+00 0.517D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=1.25D-06 DE= 1.44D-10 OVMax= 3.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.11D+00 8.25D-01 6.69D-01 8.35D-01 CP: 6.26D-01 6.04D-01 6.60D-01 E= -1122.53246359209 Delta-E= 0.000000000510 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53246359274 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.408D-03-0.892D-03-0.955D-04 0.933D-02 0.158D-01 Coeff-Com: 0.618D-01 0.209D+00 0.706D+00 Coeff: 0.369D-04-0.408D-03-0.892D-03-0.955D-04 0.933D-02 0.158D-01 Coeff: 0.618D-01 0.209D+00 0.706D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=2.94D-07 DE= 5.10D-10 OVMax= 4.55D-07 SCF Done: E(RB+HF-LYP) = -1122.53246359 A.U. after 9 cycles Convg = 0.9483D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053175444D+02 PE=-5.322645097986D+03 EE= 2.175975994433D+03 Leave Link 502 at Sat May 24 04:30:16 2008, MaxMem= 62914560 cpu: 454.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 04:30:43 2008, MaxMem= 62914560 cpu: 25.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 04:30:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 04:33:24 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56857647D+00 1.40570893D-01-1.91975879D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041545 -0.000005476 -0.000059794 2 6 -0.000030151 0.000002351 -0.000001410 3 6 0.000020312 -0.000000845 -0.000025960 4 6 0.000002844 -0.000006272 0.000063357 5 6 -0.000092518 -0.000015015 -0.000066680 6 7 0.000216775 0.000027514 0.000075238 7 1 -0.000015788 -0.000001397 0.000005528 8 1 0.000004774 -0.000003828 0.000001412 9 1 -0.000004084 0.000004778 0.000005046 10 1 -0.000006034 -0.000008021 0.000001911 11 1 0.000013745 -0.000010691 0.000005750 12 47 -0.000073117 0.000039522 0.000227932 13 47 -0.000005682 -0.000007071 -0.000193811 14 47 0.000040442 -0.000044139 -0.000054506 15 47 -0.000001823 0.000035561 0.000026525 16 47 -0.000013586 0.000044922 -0.000088754 17 47 -0.000014564 -0.000051894 0.000078214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227932 RMS 0.000063090 Leave Link 716 at Sat May 24 04:33:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163295 RMS 0.000035509 Search for a local minimum. Step number 45 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 Trust test= 9.46D-01 RLast= 9.08D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00041 0.00212 0.00248 0.00473 0.01191 Eigenvalues --- 0.01580 0.01991 0.02013 0.02023 0.02050 Eigenvalues --- 0.02093 0.02102 0.02139 0.02308 0.02527 Eigenvalues --- 0.03229 0.03892 0.05464 0.05846 0.06801 Eigenvalues --- 0.07793 0.08178 0.10462 0.11729 0.15960 Eigenvalues --- 0.16001 0.16002 0.16021 0.16426 0.17583 Eigenvalues --- 0.21758 0.22067 0.22168 0.25015 0.35285 Eigenvalues --- 0.35399 0.35405 0.35407 0.35425 0.40972 Eigenvalues --- 0.41970 0.44518 0.45819 0.51367 0.52558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85106069D-06. Quartic linear search produced a step of 0.40857. Iteration 1 RMS(Cart)= 0.01584508 RMS(Int)= 0.00018924 Iteration 2 RMS(Cart)= 0.00009733 RMS(Int)= 0.00015437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00000 0.00007 -0.00005 0.00003 2.64809 R2 2.58471 0.00000 -0.00003 -0.00003 -0.00006 2.58465 R3 2.04994 -0.00001 0.00000 -0.00001 -0.00001 2.04993 R4 2.66125 0.00001 0.00003 -0.00001 0.00004 2.66129 R5 2.05001 0.00000 0.00000 0.00001 0.00000 2.05001 R6 2.66162 -0.00002 -0.00005 0.00001 -0.00004 2.66157 R7 2.05174 0.00000 0.00001 0.00000 0.00001 2.05175 R8 2.64756 0.00004 0.00004 0.00009 0.00011 2.64768 R9 2.05008 0.00000 0.00000 -0.00001 -0.00001 2.05006 R10 2.58524 -0.00008 -0.00014 -0.00006 -0.00020 2.58504 R11 2.05004 0.00000 0.00000 0.00001 0.00001 2.05004 R12 4.15013 0.00002 0.00082 0.00001 0.00084 4.15097 R13 5.36860 0.00016 -0.00027 0.00256 0.00237 5.37097 R14 5.77448 0.00010 -0.00608 0.00379 -0.00235 5.77213 R15 5.55553 -0.00008 0.00165 -0.00101 0.00063 5.55616 R16 5.19746 -0.00001 0.00024 0.00022 0.00040 5.19786 R17 5.58277 0.00003 -0.00006 0.00030 0.00032 5.58309 R18 5.32853 -0.00002 -0.00064 -0.00011 -0.00069 5.32784 R19 5.31256 -0.00003 0.00073 -0.00016 0.00059 5.31315 R20 9.56114 0.00002 -0.00457 0.00524 0.00063 9.56177 R21 5.12149 0.00011 0.00062 0.00084 0.00142 5.12291 A1 2.12858 -0.00002 -0.00007 0.00001 -0.00008 2.12850 A2 2.10698 0.00000 -0.00002 0.00001 0.00000 2.10698 A3 2.04763 0.00002 0.00009 -0.00002 0.00008 2.04771 A4 2.07883 -0.00001 -0.00001 -0.00004 -0.00004 2.07879 A5 2.08787 0.00002 0.00005 0.00004 0.00010 2.08796 A6 2.11648 -0.00001 -0.00004 0.00000 -0.00005 2.11643 A7 2.07583 0.00001 0.00003 0.00004 0.00007 2.07590 A8 2.10375 -0.00001 -0.00001 -0.00007 -0.00007 2.10368 A9 2.10360 0.00000 -0.00002 0.00003 0.00000 2.10361 A10 2.07871 -0.00001 -0.00004 -0.00001 -0.00006 2.07865 A11 2.11622 0.00001 0.00003 0.00001 0.00004 2.11626 A12 2.08826 0.00000 0.00002 0.00000 0.00002 2.08827 A13 2.12873 -0.00001 0.00002 -0.00009 -0.00005 2.12868 A14 2.10727 0.00000 -0.00004 -0.00002 -0.00007 2.10720 A15 2.04718 0.00001 0.00002 0.00011 0.00012 2.04730 A16 2.07570 0.00003 0.00008 0.00008 0.00016 2.07586 A17 2.10246 -0.00009 -0.00007 0.00004 0.00006 2.10252 A18 2.10435 0.00005 -0.00001 -0.00014 -0.00025 2.10410 A19 2.57869 0.00008 0.00172 0.00005 0.00188 2.58057 A20 2.43824 -0.00003 0.00012 0.00086 0.00085 2.43910 A21 1.06227 -0.00001 0.00008 -0.00037 -0.00031 1.06196 A22 0.98123 -0.00001 0.00068 -0.00045 0.00022 0.98145 A23 2.07290 -0.00003 -0.00060 -0.00187 -0.00239 2.07052 A24 2.36535 -0.00003 -0.00118 0.00112 -0.00012 2.36523 A25 2.81151 0.00000 -0.00525 -0.00030 -0.00554 2.80597 A26 1.39966 -0.00003 0.00049 -0.00068 -0.00020 1.39946 A27 1.54895 -0.00001 -0.00004 -0.00112 -0.00116 1.54779 A28 3.83361 0.00001 -0.00579 0.00097 -0.00487 3.82874 A29 3.80258 -0.00007 -0.01725 -0.00395 -0.01982 3.78276 A30 2.97409 -0.00001 0.00031 -0.00144 -0.00109 2.97300 A31 3.59940 -0.00003 -0.00038 -0.00183 -0.00216 3.59723 D1 0.00086 0.00000 0.00000 -0.00020 -0.00019 0.00067 D2 3.13950 0.00000 0.00003 -0.00020 -0.00016 3.13934 D3 -3.13762 0.00000 -0.00009 -0.00005 -0.00014 -3.13776 D4 0.00101 0.00000 -0.00006 -0.00005 -0.00011 0.00090 D5 -0.00019 0.00000 0.00004 0.00014 0.00018 -0.00001 D6 -3.10221 0.00001 0.00023 0.00071 0.00094 -3.10127 D7 3.13839 0.00000 0.00013 0.00000 0.00013 3.13853 D8 0.03637 0.00001 0.00031 0.00057 0.00089 0.03727 D9 -0.00096 0.00000 -0.00005 0.00010 0.00004 -0.00092 D10 3.13876 0.00000 0.00003 -0.00002 0.00001 3.13877 D11 -3.13955 0.00000 -0.00008 0.00010 0.00001 -3.13953 D12 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D13 0.00043 0.00000 0.00005 0.00006 0.00010 0.00053 D14 3.13901 0.00000 0.00007 0.00003 0.00009 3.13910 D15 -3.13929 0.00000 -0.00003 0.00017 0.00014 -3.13915 D16 -0.00071 0.00000 -0.00001 0.00014 0.00013 -0.00058 D17 0.00025 0.00000 -0.00001 -0.00012 -0.00012 0.00013 D18 3.13798 0.00000 0.00004 0.00005 0.00009 3.13807 D19 -3.13838 0.00000 -0.00003 -0.00009 -0.00011 -3.13849 D20 -0.00065 0.00000 0.00002 0.00008 0.00010 -0.00055 D21 -0.00037 0.00000 -0.00004 0.00002 -0.00002 -0.00039 D22 3.10160 -0.00001 -0.00023 -0.00055 -0.00078 3.10083 D23 -3.13823 0.00000 -0.00008 -0.00015 -0.00022 -3.13846 D24 -0.03626 -0.00001 -0.00027 -0.00071 -0.00097 -0.03723 D25 0.06729 -0.00002 0.01762 0.00780 0.02547 0.09276 D26 -1.92162 0.00001 0.01107 0.00816 0.01928 -1.90235 D27 -3.03408 -0.00001 0.01781 0.00838 0.02623 -3.00784 D28 1.26020 0.00002 0.01126 0.00874 0.02004 1.28023 D29 2.64637 0.00005 -0.00373 -0.00037 -0.00404 2.64233 D30 -2.55226 0.00005 0.00367 -0.00017 0.00359 -2.54867 D31 0.21609 0.00007 -0.00263 0.00037 -0.00218 0.21391 D32 1.68355 0.00002 -0.00091 -0.00005 -0.00095 1.68260 D33 -1.14883 -0.00001 -0.00604 0.00007 -0.00599 -1.15482 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.051692 0.001800 NO RMS Displacement 0.015862 0.001200 NO Predicted change in Energy=-6.163647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 04:33:28 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428275 -0.439946 -0.894560 2 6 0 0.667503 -0.663338 0.467984 3 6 0 1.853379 -0.169614 1.045238 4 6 0 2.764801 0.533814 0.233937 5 6 0 2.465460 0.722307 -1.121761 6 7 0 1.313209 0.243424 -1.682345 7 1 0 2.060923 -0.327140 2.099251 8 1 0 -0.478111 -0.805491 -1.365282 9 1 0 -0.061377 -1.208523 1.058184 10 1 0 3.688483 0.932309 0.640022 11 1 0 3.146929 1.262864 -1.770041 12 47 0 0.854235 0.631170 -3.795175 13 47 0 -1.025477 0.460206 -5.920153 14 47 0 1.748644 -0.259528 -6.576637 15 47 0 0.841782 2.479764 -5.942115 16 47 0 3.162650 -0.873634 -8.937210 17 47 0 3.399393 -2.524525 -6.800009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401306 0.000000 3 C 2.422151 1.408292 0.000000 4 C 2.771473 2.426233 1.408443 0.000000 5 C 2.356390 2.771272 2.421993 1.401090 0.000000 6 N 1.367738 2.421377 2.811066 2.421483 1.367942 7 H 3.411916 2.171562 1.085740 2.171654 3.411731 8 H 1.084776 2.166450 3.413326 3.855868 3.325369 9 H 2.154920 1.084818 2.178483 3.420877 3.855537 10 H 3.855772 3.420819 2.178541 1.084847 2.154940 11 H 3.325223 3.855718 3.413365 2.166441 1.084836 12 Ag 3.121265 4.459276 5.006909 4.460211 3.122738 13 Ag 5.308507 6.703493 7.563144 7.228031 5.939688 14 Ag 5.836259 7.138530 7.623124 6.931513 5.588693 15 Ag 5.845811 7.141347 7.540931 6.754875 5.381523 16 Ag 8.505828 9.732813 10.092526 9.287041 8.007143 17 Ag 6.931619 7.984420 8.335686 7.696268 6.607318 6 7 8 9 10 6 N 0.000000 7 H 3.896804 0.000000 8 H 2.099899 4.321863 0.000000 9 H 3.392364 2.522858 2.491845 0.000000 10 H 3.392621 2.522798 4.939808 4.338141 0.000000 11 H 2.099876 4.321914 4.193189 4.939619 2.492178 12 Ag 2.196601 6.092512 3.121461 5.270475 5.272060 13 Ag 4.845148 8.628824 4.759038 7.239566 8.091983 14 Ag 4.939297 8.681769 5.693393 7.903623 7.567273 15 Ag 4.834160 8.603986 5.786399 7.963877 7.336406 16 Ag 7.569763 11.104770 8.402015 10.507825 9.760190 17 Ag 6.180954 9.263737 6.893937 8.686771 8.208980 11 12 13 14 15 11 H 0.000000 12 Ag 3.123564 0.000000 13 Ag 5.939415 2.842195 0.000000 14 Ag 5.232231 3.054479 2.940193 0.000000 15 Ag 4.919426 2.833162 2.750592 2.954443 0.000000 16 Ag 7.478848 5.833844 5.331244 2.819369 5.059871 17 Ag 6.301479 5.046313 5.409458 2.811598 5.685092 16 17 16 Ag 0.000000 17 Ag 2.710925 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017100 0.0977759 0.0765581 Leave Link 202 at Sat May 24 04:33:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.3153175409 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 04:33:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 04:33:51 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 04:33:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.53061972259 Leave Link 401 at Sat May 24 04:34:28 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53219363180 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53219363180 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 9.00D-05 BMatP= 9.00D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.20D-04 MaxDP=3.18D-03 OVMax= 5.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 1.00D+00 E= -1122.53246016636 Delta-E= -0.000266534554 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246016636 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 9.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.970D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.968D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=3.83D-04 DE=-2.67D-04 OVMax= 7.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246403993 Delta-E= -0.000003873575 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246403993 IErMin= 3 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.376D+00 0.661D+00 Coeff: -0.365D-01 0.376D+00 0.661D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.95D-04 DE=-3.87D-06 OVMax= 3.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 1.11D+00 7.91D-01 E= -1122.53246417723 Delta-E= -0.000000137297 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246417723 IErMin= 4 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02 0.570D-01 0.444D+00 0.506D+00 Coeff: -0.703D-02 0.570D-01 0.444D+00 0.506D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=7.16D-05 DE=-1.37D-07 OVMax= 1.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.11D+00 8.35D-01 6.33D-01 E= -1122.53246436031 Delta-E= -0.000000183079 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246436031 IErMin= 5 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.573D-02 0.167D+00 0.220D+00 0.609D+00 Coeff: -0.136D-02 0.573D-02 0.167D+00 0.220D+00 0.609D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.89D-05 DE=-1.83D-07 OVMax= 3.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.68D-07 CP: 1.00D+00 1.11D+00 8.51D-01 6.14D-01 7.89D-01 E= -1122.53246436326 Delta-E= -0.000000002954 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246436326 IErMin= 6 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03-0.987D-02 0.127D-01 0.352D-01 0.420D+00 0.541D+00 Coeff: 0.699D-03-0.987D-02 0.127D-01 0.352D-01 0.420D+00 0.541D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=1.26D-05 DE=-2.95D-09 OVMax= 1.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.11D+00 8.55D-01 6.24D-01 8.37D-01 CP: 6.29D-01 E= -1122.53246436482 Delta-E= -0.000000001560 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246436482 IErMin= 7 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.657D-02-0.307D-03 0.129D-01 0.235D+00 0.337D+00 Coeff-Com: 0.422D+00 Coeff: 0.511D-03-0.657D-02-0.307D-03 0.129D-01 0.235D+00 0.337D+00 Coeff: 0.422D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.80D-08 MaxDP=2.98D-06 DE=-1.56D-09 OVMax= 5.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 1.11D+00 8.54D-01 6.27D-01 8.49D-01 CP: 6.15D-01 5.61D-01 E= -1122.53246436486 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53246436486 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.256D-02-0.236D-02 0.306D-02 0.826D-01 0.123D+00 Coeff-Com: 0.241D+00 0.555D+00 Coeff: 0.209D-03-0.256D-02-0.236D-02 0.306D-02 0.826D-01 0.123D+00 Coeff: 0.241D+00 0.555D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=6.06D-07 DE=-3.91D-11 OVMax= 1.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.11D+00 8.54D-01 6.30D-01 8.50D-01 CP: 6.11D-01 5.44D-01 7.34D-01 E= -1122.53246436525 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53246436525 IErMin= 9 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 9.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.124D-03-0.625D-03-0.367D-03 0.161D-02 0.315D-02 Coeff-Com: 0.341D-01 0.177D+00 0.785D+00 Coeff: 0.140D-04-0.124D-03-0.625D-03-0.367D-03 0.161D-02 0.315D-02 Coeff: 0.341D-01 0.177D+00 0.785D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=1.71D-07 DE=-3.85D-10 OVMax= 3.11D-07 SCF Done: E(RB+HF-LYP) = -1122.53246437 A.U. after 9 cycles Convg = 0.6249D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054213434D+02 PE=-5.322614759079D+03 EE= 2.175961555830D+03 Leave Link 502 at Sat May 24 04:42:02 2008, MaxMem= 62914560 cpu: 451.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 04:42:28 2008, MaxMem= 62914560 cpu: 25.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 04:42:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 04:45:08 2008, MaxMem= 62914560 cpu: 158.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56838148D+00 1.45015333D-01-1.91960740D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045266 -0.000009562 0.000000221 2 6 -0.000018306 0.000004034 -0.000018166 3 6 0.000012188 0.000000983 -0.000004703 4 6 -0.000009401 -0.000003823 0.000022776 5 6 -0.000020556 -0.000012099 0.000002252 6 7 0.000140906 0.000021574 -0.000056478 7 1 -0.000011466 -0.000001601 0.000002209 8 1 0.000001974 -0.000001499 -0.000006246 9 1 -0.000006507 0.000003017 -0.000000869 10 1 -0.000003548 -0.000005888 0.000003120 11 1 0.000006799 -0.000009135 0.000004112 12 47 -0.000093474 0.000040335 0.000250456 13 47 0.000042975 0.000000753 -0.000145887 14 47 0.000056576 -0.000031124 -0.000033319 15 47 -0.000019032 0.000010750 0.000011872 16 47 -0.000004916 -0.000001989 -0.000056515 17 47 -0.000028947 -0.000004724 0.000025164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250456 RMS 0.000051445 Leave Link 716 at Sat May 24 04:45:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110123 RMS 0.000028086 Search for a local minimum. Step number 46 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 Trust test= 1.25D+00 RLast= 5.16D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00041 0.00217 0.00252 0.00448 0.01262 Eigenvalues --- 0.01556 0.01987 0.02012 0.02015 0.02037 Eigenvalues --- 0.02056 0.02102 0.02129 0.02318 0.02570 Eigenvalues --- 0.03012 0.03430 0.04908 0.05830 0.06353 Eigenvalues --- 0.07740 0.08207 0.10442 0.11864 0.15969 Eigenvalues --- 0.15993 0.16003 0.16018 0.16429 0.17631 Eigenvalues --- 0.21510 0.22067 0.22225 0.25049 0.35285 Eigenvalues --- 0.35399 0.35405 0.35407 0.35425 0.40990 Eigenvalues --- 0.41983 0.44496 0.45825 0.51292 0.52737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20707370D-06. Quartic linear search produced a step of 0.80910. Iteration 1 RMS(Cart)= 0.01208443 RMS(Int)= 0.00007037 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00004620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64809 -0.00001 0.00003 -0.00001 0.00002 2.64811 R2 2.58465 0.00003 -0.00005 0.00004 -0.00001 2.58464 R3 2.04993 0.00000 -0.00001 0.00000 -0.00001 2.04992 R4 2.66129 0.00001 0.00003 0.00002 0.00006 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66157 -0.00001 -0.00004 -0.00003 -0.00007 2.66150 R7 2.05175 0.00000 0.00001 0.00000 0.00001 2.05176 R8 2.64768 0.00001 0.00009 0.00002 0.00011 2.64779 R9 2.05006 0.00000 -0.00001 0.00000 -0.00001 2.05005 R10 2.58504 -0.00002 -0.00016 -0.00004 -0.00021 2.58483 R11 2.05004 0.00000 0.00000 -0.00001 0.00000 2.05004 R12 4.15097 -0.00004 0.00068 -0.00023 0.00045 4.15143 R13 5.37097 0.00011 0.00192 0.00102 0.00296 5.37393 R14 5.77213 0.00010 -0.00190 0.00165 -0.00027 5.77186 R15 5.55616 -0.00007 0.00051 -0.00208 -0.00158 5.55458 R16 5.19786 -0.00003 0.00033 0.00001 0.00032 5.19818 R17 5.58309 0.00003 0.00026 0.00024 0.00052 5.58360 R18 5.32784 0.00000 -0.00056 -0.00019 -0.00073 5.32711 R19 5.31315 -0.00004 0.00048 -0.00037 0.00012 5.31327 R20 9.56177 0.00002 0.00051 0.00434 0.00483 9.56660 R21 5.12291 0.00005 0.00115 0.00039 0.00152 5.12443 A1 2.12850 -0.00001 -0.00006 -0.00002 -0.00009 2.12841 A2 2.10698 0.00000 0.00000 0.00002 0.00002 2.10699 A3 2.04771 0.00000 0.00007 0.00000 0.00007 2.04778 A4 2.07879 0.00000 -0.00004 0.00000 -0.00003 2.07875 A5 2.08796 0.00000 0.00008 0.00002 0.00009 2.08806 A6 2.11643 0.00000 -0.00004 -0.00002 -0.00006 2.11637 A7 2.07590 0.00000 0.00005 0.00001 0.00006 2.07596 A8 2.10368 0.00000 -0.00006 0.00000 -0.00006 2.10362 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10360 A10 2.07865 0.00000 -0.00005 0.00000 -0.00005 2.07860 A11 2.11626 0.00000 0.00003 0.00000 0.00003 2.11629 A12 2.08827 0.00000 0.00001 0.00000 0.00002 2.08829 A13 2.12868 0.00000 -0.00004 0.00000 -0.00004 2.12864 A14 2.10720 0.00000 -0.00006 0.00000 -0.00006 2.10714 A15 2.04730 0.00000 0.00010 0.00000 0.00010 2.04740 A16 2.07586 0.00001 0.00013 0.00002 0.00015 2.07601 A17 2.10252 -0.00006 0.00005 -0.00042 -0.00035 2.10217 A18 2.10410 0.00006 -0.00020 0.00040 0.00017 2.10426 A19 2.58057 0.00007 0.00152 0.00114 0.00269 2.58326 A20 2.43910 -0.00003 0.00069 -0.00040 0.00025 2.43935 A21 1.06196 0.00001 -0.00025 -0.00015 -0.00041 1.06155 A22 0.98145 0.00001 0.00017 -0.00022 -0.00005 0.98140 A23 2.07052 0.00000 -0.00193 -0.00050 -0.00240 2.06812 A24 2.36523 -0.00004 -0.00010 -0.00081 -0.00093 2.36431 A25 2.80597 0.00002 -0.00449 0.00176 -0.00272 2.80324 A26 1.39946 -0.00003 -0.00016 -0.00155 -0.00171 1.39775 A27 1.54779 -0.00001 -0.00094 -0.00055 -0.00149 1.54630 A28 3.82874 0.00001 -0.00394 0.00247 -0.00149 3.82725 A29 3.78276 -0.00006 -0.01604 0.00228 -0.01334 3.76942 A30 2.97300 0.00001 -0.00088 0.00035 -0.00052 2.97248 A31 3.59723 -0.00004 -0.00175 -0.00445 -0.00619 3.59105 D1 0.00067 0.00000 -0.00015 0.00008 -0.00007 0.00060 D2 3.13934 0.00000 -0.00013 0.00006 -0.00006 3.13927 D3 -3.13776 0.00000 -0.00012 -0.00005 -0.00016 -3.13793 D4 0.00090 0.00000 -0.00009 -0.00006 -0.00015 0.00075 D5 -0.00001 0.00000 0.00014 -0.00002 0.00012 0.00011 D6 -3.10127 0.00001 0.00076 0.00028 0.00104 -3.10024 D7 3.13853 0.00000 0.00011 0.00010 0.00021 3.13873 D8 0.03727 0.00001 0.00072 0.00040 0.00112 0.03839 D9 -0.00092 0.00000 0.00004 -0.00007 -0.00003 -0.00095 D10 3.13877 0.00000 0.00001 -0.00001 -0.00001 3.13876 D11 -3.13953 0.00000 0.00001 -0.00006 -0.00004 -3.13958 D12 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00013 D13 0.00053 0.00000 0.00008 0.00001 0.00009 0.00062 D14 3.13910 0.00000 0.00008 0.00007 0.00015 3.13925 D15 -3.13915 0.00000 0.00011 -0.00004 0.00006 -3.13909 D16 -0.00058 0.00000 0.00010 0.00002 0.00012 -0.00046 D17 0.00013 0.00000 -0.00009 0.00005 -0.00004 0.00009 D18 3.13807 0.00000 0.00007 0.00005 0.00012 3.13819 D19 -3.13849 0.00000 -0.00009 -0.00001 -0.00010 -3.13859 D20 -0.00055 0.00000 0.00008 -0.00001 0.00007 -0.00048 D21 -0.00039 0.00000 -0.00002 -0.00004 -0.00006 -0.00046 D22 3.10083 -0.00001 -0.00063 -0.00036 -0.00099 3.09984 D23 -3.13846 0.00000 -0.00018 -0.00004 -0.00022 -3.13868 D24 -0.03723 -0.00001 -0.00079 -0.00036 -0.00115 -0.03838 D25 0.09276 -0.00002 0.02061 -0.00337 0.01726 0.11002 D26 -1.90235 0.00001 0.01560 -0.00279 0.01282 -1.88953 D27 -3.00784 -0.00002 0.02123 -0.00305 0.01819 -2.98966 D28 1.28023 0.00002 0.01621 -0.00248 0.01375 1.29398 D29 2.64233 0.00005 -0.00327 0.00086 -0.00239 2.63993 D30 -2.54867 0.00003 0.00291 0.00099 0.00392 -2.54475 D31 0.21391 0.00006 -0.00176 0.00340 0.00166 0.21557 D32 1.68260 0.00003 -0.00077 0.00048 -0.00029 1.68232 D33 -1.15482 -0.00001 -0.00485 0.00043 -0.00442 -1.15924 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.037039 0.001800 NO RMS Displacement 0.012092 0.001200 NO Predicted change in Energy=-5.238222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 04:45:13 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434525 -0.448540 -0.898477 2 6 0 0.672382 -0.672691 0.464194 3 6 0 1.852671 -0.170068 1.045278 4 6 0 2.760040 0.542692 0.237650 5 6 0 2.462280 0.731470 -1.118417 6 7 0 1.315527 0.244024 -1.682618 7 1 0 2.058998 -0.327996 2.099475 8 1 0 -0.467511 -0.820926 -1.372173 9 1 0 -0.053184 -1.225256 1.051605 10 1 0 3.679388 0.948069 0.646732 11 1 0 3.140771 1.279010 -1.763952 12 47 0 0.856905 0.633642 -3.795430 13 47 0 -1.023118 0.479806 -5.923535 14 47 0 1.745270 -0.260531 -6.577559 15 47 0 0.859625 2.485224 -5.939737 16 47 0 3.153403 -0.888106 -8.937639 17 47 0 3.382730 -2.535702 -6.796070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401317 0.000000 3 C 2.422161 1.408322 0.000000 4 C 2.771523 2.426271 1.408406 0.000000 5 C 2.356392 2.771292 2.421976 1.401148 0.000000 6 N 1.367731 2.421323 2.810945 2.421415 1.367833 7 H 3.411914 2.171558 1.085746 2.171624 3.411735 8 H 1.084771 2.166465 3.413346 3.855913 3.325357 9 H 2.154986 1.084816 2.178473 3.420876 3.855558 10 H 3.855817 3.420858 2.178523 1.084841 2.154999 11 H 3.325243 3.855738 3.413327 2.166456 1.084835 12 Ag 3.121196 4.459254 5.006990 4.460485 3.123011 13 Ag 5.313922 6.708655 7.566826 7.230245 5.941422 14 Ag 5.831413 7.134932 7.624130 6.937003 5.594676 15 Ag 5.848247 7.142676 7.538378 6.748712 5.374875 16 Ag 8.497861 9.726064 10.092874 9.294506 8.015042 17 Ag 6.915906 7.970459 8.332109 7.703082 6.614936 6 7 8 9 10 6 N 0.000000 7 H 3.896689 0.000000 8 H 2.099933 4.321871 0.000000 9 H 3.392364 2.522780 2.491957 0.000000 10 H 3.392549 2.522790 4.939847 4.338128 0.000000 11 H 2.099840 4.321894 4.193199 4.939642 2.492193 12 Ag 2.196841 6.092592 3.121221 5.270438 5.272388 13 Ag 4.848735 8.632536 4.766079 7.245729 8.093284 14 Ag 4.939605 8.682966 5.683880 7.897423 7.575745 15 Ag 4.832586 8.601258 5.792630 7.967418 7.327720 16 Ag 7.569335 11.105374 8.387599 10.496708 9.772838 17 Ag 6.176373 9.260505 6.869023 8.666532 8.223136 11 12 13 14 15 11 H 0.000000 12 Ag 3.124011 0.000000 13 Ag 5.939599 2.843762 0.000000 14 Ag 5.242940 3.054338 2.939357 0.000000 15 Ag 4.908743 2.833093 2.750761 2.954716 0.000000 16 Ag 7.493886 5.833690 5.329103 2.818983 5.062429 17 Ag 6.319239 5.042656 5.409816 2.811659 5.684106 16 17 16 Ag 0.000000 17 Ag 2.711730 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2016018 0.0978153 0.0765708 Leave Link 202 at Sat May 24 04:45:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.3015549839 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 04:45:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 04:45:34 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 04:45:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.54895922832 Leave Link 401 at Sat May 24 04:46:10 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53230851099 DIIS: error= 9.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53230851099 IErMin= 1 ErrMin= 9.46D-04 ErrMax= 9.46D-04 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=2.45D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.10D-05 CP: 1.00D+00 E= -1122.53246267053 Delta-E= -0.000154159537 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246267053 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.969D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.968D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.92D-04 DE=-1.54D-04 OVMax= 5.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246490885 Delta-E= -0.000002238321 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246490885 IErMin= 3 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 7.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.378D+00 0.658D+00 Coeff: -0.368D-01 0.378D+00 0.658D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=1.43D-04 DE=-2.24D-06 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.53D-06 CP: 1.00D+00 1.11D+00 7.85D-01 E= -1122.53246499371 Delta-E= -0.000000084859 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246499371 IErMin= 4 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-02 0.576D-01 0.442D+00 0.508D+00 Coeff: -0.710D-02 0.576D-01 0.442D+00 0.508D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.10D-05 DE=-8.49D-08 OVMax= 1.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.11D+00 8.31D-01 6.30D-01 E= -1122.53246510302 Delta-E= -0.000000109309 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246510302 IErMin= 5 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-03 0.198D-02 0.140D+00 0.192D+00 0.668D+00 Coeff: -0.927D-03 0.198D-02 0.140D+00 0.192D+00 0.668D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=1.51D-05 DE=-1.09D-07 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.11D+00 8.48D-01 6.12D-01 7.89D-01 E= -1122.53246510433 Delta-E= -0.000000001315 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246510433 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.979D-02 0.984D-02 0.319D-01 0.423D+00 0.544D+00 Coeff: 0.711D-03-0.979D-02 0.984D-02 0.319D-01 0.423D+00 0.544D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=5.76D-06 DE=-1.31D-09 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.46D-08 CP: 1.00D+00 1.11D+00 8.50D-01 6.22D-01 8.45D-01 CP: 6.38D-01 E= -1122.53246510490 Delta-E= -0.000000000567 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246510490 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 7.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.482D-02-0.239D-02 0.769D-02 0.174D+00 0.251D+00 Coeff-Com: 0.574D+00 Coeff: 0.384D-03-0.482D-02-0.239D-02 0.769D-02 0.174D+00 0.251D+00 Coeff: 0.574D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.09D-06 DE=-5.67D-10 OVMax= 2.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.11D+00 8.50D-01 6.27D-01 8.53D-01 CP: 6.18D-01 6.05D-01 E= -1122.53246510528 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53246510528 IErMin= 8 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.248D-02-0.231D-02 0.288D-02 0.848D-01 0.125D+00 Coeff-Com: 0.370D+00 0.422D+00 Coeff: 0.203D-03-0.248D-02-0.231D-02 0.288D-02 0.848D-01 0.125D+00 Coeff: 0.370D+00 0.422D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=7.11D-07 DE=-3.78D-10 OVMax= 1.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.11D+00 8.50D-01 6.28D-01 8.53D-01 CP: 6.16D-01 6.27D-01 7.75D-01 E= -1122.53246510525 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53246510528 IErMin= 9 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 4.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.113D-03-0.602D-03-0.395D-03 0.118D-02 0.297D-02 Coeff-Com: 0.613D-01 0.232D+00 0.704D+00 Coeff: 0.131D-04-0.113D-03-0.602D-03-0.395D-03 0.118D-02 0.297D-02 Coeff: 0.613D-01 0.232D+00 0.704D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=1.63D-07 DE= 2.50D-11 OVMax= 2.62D-07 SCF Done: E(RB+HF-LYP) = -1122.53246511 A.U. after 9 cycles Convg = 0.4713D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054976157D+02 PE=-5.322588572554D+03 EE= 2.175949054849D+03 Leave Link 502 at Sat May 24 04:53:40 2008, MaxMem= 62914560 cpu: 447.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 04:54:07 2008, MaxMem= 62914560 cpu: 25.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 04:54:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 04:56:47 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56752845D+00 1.47633866D-01-1.91950097D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030370 -0.000018907 0.000056993 2 6 -0.000005760 0.000010840 -0.000028993 3 6 -0.000004622 -0.000008748 0.000015336 4 6 -0.000013672 -0.000001475 -0.000020809 5 6 0.000045153 -0.000001186 0.000060065 6 7 0.000046502 0.000007334 -0.000150957 7 1 -0.000009765 -0.000001212 -0.000000789 8 1 -0.000002146 0.000004287 -0.000009818 9 1 -0.000010570 0.000001376 -0.000005795 10 1 -0.000002223 -0.000002339 0.000003431 11 1 0.000001379 -0.000006077 0.000000576 12 47 -0.000101998 0.000042250 0.000224866 13 47 0.000075135 0.000017767 -0.000080511 14 47 0.000071309 -0.000027103 -0.000006367 15 47 -0.000033731 -0.000006134 -0.000003266 16 47 0.000007571 -0.000047731 -0.000020748 17 47 -0.000032192 0.000037059 -0.000033214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224866 RMS 0.000049719 Leave Link 716 at Sat May 24 04:56:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101439 RMS 0.000024968 Search for a local minimum. Step number 47 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 Trust test= 1.41D+00 RLast= 3.63D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00038 0.00198 0.00255 0.00443 0.01229 Eigenvalues --- 0.01364 0.01757 0.01993 0.02014 0.02026 Eigenvalues --- 0.02053 0.02103 0.02121 0.02263 0.02330 Eigenvalues --- 0.02766 0.03349 0.05226 0.05799 0.06267 Eigenvalues --- 0.07751 0.08366 0.10740 0.11936 0.15972 Eigenvalues --- 0.16000 0.16003 0.16024 0.16433 0.17786 Eigenvalues --- 0.21212 0.22080 0.22244 0.25242 0.35286 Eigenvalues --- 0.35399 0.35405 0.35409 0.35426 0.41007 Eigenvalues --- 0.42019 0.44518 0.45870 0.51375 0.53296 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02896693D-06. Quartic linear search produced a step of 0.98297. Iteration 1 RMS(Cart)= 0.01031670 RMS(Int)= 0.00003737 Iteration 2 RMS(Cart)= 0.00004065 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64811 -0.00002 0.00002 -0.00003 -0.00001 2.64809 R2 2.58464 0.00004 -0.00001 0.00006 0.00005 2.58469 R3 2.04992 0.00000 -0.00001 0.00000 -0.00001 2.04991 R4 2.66134 0.00000 0.00006 -0.00001 0.00005 2.66139 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00001 -0.00007 0.00001 -0.00006 2.66144 R7 2.05176 0.00000 0.00001 0.00000 0.00001 2.05177 R8 2.64779 -0.00002 0.00011 -0.00003 0.00008 2.64786 R9 2.05005 0.00000 -0.00001 0.00000 -0.00001 2.05004 R10 2.58483 0.00004 -0.00020 0.00005 -0.00015 2.58468 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15143 -0.00007 0.00045 -0.00059 -0.00015 4.15128 R13 5.37393 0.00004 0.00291 0.00018 0.00310 5.37703 R14 5.77186 0.00010 -0.00026 0.00224 0.00198 5.77384 R15 5.55458 -0.00005 -0.00155 -0.00212 -0.00368 5.55090 R16 5.19818 -0.00005 0.00031 -0.00029 0.00002 5.19820 R17 5.58360 0.00002 0.00051 0.00005 0.00057 5.58417 R18 5.32711 0.00003 -0.00072 0.00049 -0.00022 5.32689 R19 5.31327 -0.00004 0.00011 -0.00044 -0.00033 5.31294 R20 9.56660 0.00001 0.00475 0.00416 0.00891 9.57551 R21 5.12443 -0.00002 0.00149 -0.00041 0.00108 5.12550 A1 2.12841 0.00000 -0.00008 0.00003 -0.00005 2.12836 A2 2.10699 0.00000 0.00002 0.00001 0.00003 2.10702 A3 2.04778 -0.00001 0.00007 -0.00004 0.00003 2.04780 A4 2.07875 0.00001 -0.00003 0.00002 -0.00002 2.07874 A5 2.08806 -0.00001 0.00009 -0.00002 0.00007 2.08813 A6 2.11637 0.00000 -0.00006 0.00000 -0.00005 2.11632 A7 2.07596 0.00000 0.00006 -0.00003 0.00003 2.07599 A8 2.10362 0.00000 -0.00006 0.00001 -0.00004 2.10358 A9 2.10360 0.00000 0.00000 0.00001 0.00001 2.10361 A10 2.07860 0.00001 -0.00005 0.00003 -0.00002 2.07858 A11 2.11629 0.00000 0.00003 -0.00001 0.00003 2.11632 A12 2.08829 -0.00001 0.00002 -0.00002 -0.00001 2.08828 A13 2.12864 0.00000 -0.00004 0.00001 -0.00002 2.12861 A14 2.10714 0.00000 -0.00006 0.00004 -0.00002 2.10712 A15 2.04740 0.00000 0.00010 -0.00005 0.00005 2.04745 A16 2.07601 -0.00002 0.00014 -0.00006 0.00008 2.07609 A17 2.10217 -0.00002 -0.00034 -0.00013 -0.00047 2.10171 A18 2.10426 0.00004 0.00016 0.00019 0.00035 2.10461 A19 2.58326 0.00005 0.00264 0.00093 0.00358 2.58684 A20 2.43935 -0.00002 0.00025 -0.00022 0.00001 2.43936 A21 1.06155 0.00004 -0.00040 0.00000 -0.00041 1.06114 A22 0.98140 0.00002 -0.00004 -0.00024 -0.00029 0.98111 A23 2.06812 0.00002 -0.00236 0.00007 -0.00227 2.06584 A24 2.36431 -0.00004 -0.00091 -0.00096 -0.00188 2.36242 A25 2.80324 0.00003 -0.00268 0.00180 -0.00088 2.80236 A26 1.39775 -0.00002 -0.00168 -0.00144 -0.00312 1.39463 A27 1.54630 0.00000 -0.00147 -0.00048 -0.00195 1.54435 A28 3.82725 0.00000 -0.00147 0.00225 0.00078 3.82803 A29 3.76942 -0.00005 -0.01312 0.00280 -0.01023 3.75919 A30 2.97248 0.00003 -0.00051 0.00075 0.00024 2.97272 A31 3.59105 -0.00006 -0.00608 -0.00404 -0.01013 3.58092 D1 0.00060 0.00000 -0.00007 -0.00004 -0.00011 0.00049 D2 3.13927 0.00000 -0.00006 -0.00001 -0.00007 3.13920 D3 -3.13793 0.00000 -0.00016 0.00002 -0.00014 -3.13806 D4 0.00075 0.00000 -0.00015 0.00005 -0.00010 0.00064 D5 0.00011 0.00000 0.00012 0.00002 0.00014 0.00025 D6 -3.10024 0.00000 0.00102 0.00011 0.00113 -3.09910 D7 3.13873 0.00000 0.00020 -0.00004 0.00017 3.13890 D8 0.03839 0.00000 0.00110 0.00006 0.00116 0.03955 D9 -0.00095 0.00000 -0.00003 0.00003 0.00000 -0.00095 D10 3.13876 0.00000 -0.00001 -0.00001 -0.00002 3.13874 D11 -3.13958 0.00000 -0.00004 0.00001 -0.00004 -3.13961 D12 0.00013 0.00000 -0.00002 -0.00003 -0.00005 0.00008 D13 0.00062 0.00000 0.00009 -0.00001 0.00008 0.00070 D14 3.13925 0.00000 0.00014 -0.00005 0.00010 3.13935 D15 -3.13909 0.00000 0.00006 0.00003 0.00009 -3.13900 D16 -0.00046 0.00000 0.00012 0.00000 0.00011 -0.00035 D17 0.00009 0.00000 -0.00004 -0.00001 -0.00005 0.00004 D18 3.13819 0.00000 0.00012 0.00003 0.00014 3.13834 D19 -3.13859 0.00000 -0.00010 0.00003 -0.00007 -3.13866 D20 -0.00048 0.00000 0.00006 0.00006 0.00012 -0.00036 D21 -0.00046 0.00000 -0.00006 0.00000 -0.00006 -0.00052 D22 3.09984 0.00000 -0.00097 -0.00010 -0.00108 3.09876 D23 -3.13868 0.00000 -0.00022 -0.00003 -0.00024 -3.13892 D24 -0.03838 0.00000 -0.00113 -0.00013 -0.00126 -0.03964 D25 0.11002 -0.00002 0.01696 -0.00417 0.01280 0.12282 D26 -1.88953 0.00000 0.01260 -0.00358 0.00902 -1.88052 D27 -2.98966 -0.00002 0.01788 -0.00406 0.01382 -2.97584 D28 1.29398 0.00001 0.01351 -0.00348 0.01003 1.30401 D29 2.63993 0.00005 -0.00235 0.00082 -0.00153 2.63840 D30 -2.54475 0.00001 0.00385 0.00083 0.00468 -2.54007 D31 0.21557 0.00004 0.00163 0.00305 0.00468 0.22025 D32 1.68232 0.00003 -0.00028 0.00084 0.00055 1.68287 D33 -1.15924 0.00000 -0.00435 0.00039 -0.00396 -1.16320 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.029129 0.001800 NO RMS Displacement 0.010333 0.001200 NO Predicted change in Energy=-4.900376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 04:56:52 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439834 -0.455885 -0.901464 2 6 0 0.676593 -0.680518 0.461312 3 6 0 1.852094 -0.170313 1.045547 4 6 0 2.755891 0.550268 0.240913 5 6 0 2.459415 0.739168 -1.115460 6 7 0 1.317373 0.244417 -1.682660 7 1 0 2.057429 -0.328454 2.099909 8 1 0 -0.458475 -0.834099 -1.377611 9 1 0 -0.046071 -1.239272 1.046442 10 1 0 3.671517 0.961531 0.652449 11 1 0 3.135293 1.292523 -1.758770 12 47 0 0.858406 0.635506 -3.795045 13 47 0 -1.019271 0.495183 -5.928340 14 47 0 1.743911 -0.259813 -6.578867 15 47 0 0.874421 2.490327 -5.936345 16 47 0 3.145027 -0.901251 -8.939259 17 47 0 3.367315 -2.545195 -6.793424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401311 0.000000 3 C 2.422165 1.408347 0.000000 4 C 2.771549 2.426291 1.408376 0.000000 5 C 2.356406 2.771312 2.421972 1.401189 0.000000 6 N 1.367759 2.421305 2.810879 2.421366 1.367755 7 H 3.411905 2.171557 1.085749 2.171605 3.411746 8 H 1.084768 2.166473 3.413362 3.855936 3.325353 9 H 2.155026 1.084817 2.178463 3.420865 3.855581 10 H 3.855838 3.420881 2.178508 1.084837 2.155027 11 H 3.325267 3.855757 3.413310 2.166477 1.084832 12 Ag 3.120760 4.458872 5.006804 4.460569 3.123163 13 Ag 5.320056 6.714601 7.571177 7.232880 5.943449 14 Ag 5.828547 7.133041 7.625707 6.941883 5.599886 15 Ag 5.849705 7.143067 7.535361 6.742572 5.368397 16 Ag 8.492500 9.721759 10.094667 9.302359 8.023270 17 Ag 6.902938 7.959158 8.329792 7.709580 6.621978 6 7 8 9 10 6 N 0.000000 7 H 3.896626 0.000000 8 H 2.099974 4.321875 0.000000 9 H 3.392390 2.522716 2.492043 0.000000 10 H 3.392489 2.522792 4.939865 4.338113 0.000000 11 H 2.099798 4.321894 4.193206 4.939664 2.492202 12 Ag 2.196764 6.092402 3.120561 5.269997 5.272579 13 Ag 4.852688 8.636969 4.773951 7.252795 8.094921 14 Ag 4.940550 8.684709 5.677444 7.893587 7.582828 15 Ag 4.830544 8.598047 5.797454 7.969726 7.319369 16 Ag 7.570410 11.107394 8.376649 10.488641 9.785091 17 Ag 6.172853 9.258570 6.848032 8.649863 8.235939 11 12 13 14 15 11 H 0.000000 12 Ag 3.124468 0.000000 13 Ag 5.939820 2.845401 0.000000 14 Ag 5.251574 3.055386 2.937410 0.000000 15 Ag 4.898817 2.832981 2.750770 2.955016 0.000000 16 Ag 7.508139 5.835512 5.325132 2.818868 5.067143 17 Ag 6.334797 5.040016 5.406885 2.811485 5.683800 16 17 16 Ag 0.000000 17 Ag 2.712300 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2015898 0.0978217 0.0765737 Leave Link 202 at Sat May 24 04:56:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.2777458093 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 04:56:55 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 04:57:13 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 04:57:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.57171234935 Leave Link 401 at Sat May 24 04:57:49 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53235291252 DIIS: error= 8.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53235291252 IErMin= 1 ErrMin= 8.04D-04 ErrMax= 8.04D-04 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 3.75D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=2.09D-03 OVMax= 3.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 1.00D+00 E= -1122.53246403929 Delta-E= -0.000111126771 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246403929 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 3.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.968D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.967D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.48D-04 DE=-1.11D-04 OVMax= 4.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246565809 Delta-E= -0.000001618801 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246565809 IErMin= 3 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.370D+00 0.666D+00 Coeff: -0.360D-01 0.370D+00 0.666D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.33D-04 DE=-1.62D-06 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 1.10D+00 7.79D-01 E= -1122.53246571605 Delta-E= -0.000000057958 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246571605 IErMin= 4 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 9.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.590D-01 0.449D+00 0.499D+00 Coeff: -0.725D-02 0.590D-01 0.449D+00 0.499D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=5.16D-05 DE=-5.80D-08 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 1.00D+00 1.11D+00 8.26D-01 6.35D-01 E= -1122.53246579647 Delta-E= -0.000000080426 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246579647 IErMin= 5 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-03 0.172D-02 0.139D+00 0.186D+00 0.675D+00 Coeff: -0.896D-03 0.172D-02 0.139D+00 0.186D+00 0.675D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=1.50D-05 DE=-8.04D-08 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.11D+00 8.47D-01 6.08D-01 7.75D-01 E= -1122.53246579765 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246579765 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.949D-02 0.174D-01 0.410D-01 0.442D+00 0.508D+00 Coeff: 0.651D-03-0.949D-02 0.174D-01 0.410D-01 0.442D+00 0.508D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=4.37D-06 DE=-1.17D-09 OVMax= 9.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.11D-08 CP: 1.00D+00 1.11D+00 8.48D-01 6.20D-01 8.32D-01 CP: 6.51D-01 E= -1122.53246579791 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246579791 IErMin= 7 ErrMin= 7.23D-07 ErrMax= 7.23D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 6.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.573D-02-0.730D-03 0.117D-01 0.214D+00 0.282D+00 Coeff-Com: 0.498D+00 Coeff: 0.446D-03-0.573D-02-0.730D-03 0.117D-01 0.214D+00 0.282D+00 Coeff: 0.498D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=2.21D-06 DE=-2.65D-10 OVMax= 3.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.11D+00 8.47D-01 6.25D-01 8.42D-01 CP: 6.21D-01 6.06D-01 E= -1122.53246579862 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53246579862 IErMin= 8 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.280D-02-0.253D-02 0.356D-02 0.953D-01 0.131D+00 Coeff-Com: 0.335D+00 0.441D+00 Coeff: 0.229D-03-0.280D-02-0.253D-02 0.356D-02 0.953D-01 0.131D+00 Coeff: 0.335D+00 0.441D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=6.95D-07 DE=-7.08D-10 OVMax= 1.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.11D+00 8.47D-01 6.27D-01 8.44D-01 CP: 6.15D-01 6.01D-01 6.47D-01 E= -1122.53246579812 Delta-E= 0.000000000497 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53246579862 IErMin= 9 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 7.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-05-0.629D-04-0.573D-03-0.478D-03-0.613D-03 0.370D-03 Coeff-Com: 0.301D-01 0.136D+00 0.835D+00 Coeff: 0.911D-05-0.629D-04-0.573D-03-0.478D-03-0.613D-03 0.370D-03 Coeff: 0.301D-01 0.136D+00 0.835D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=8.65D-08 DE= 4.97D-10 OVMax= 2.04D-07 SCF Done: E(RB+HF-LYP) = -1122.53246580 A.U. after 9 cycles Convg = 0.4119D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055327402D+02 PE=-5.322541886517D+03 EE= 2.175926142170D+03 Leave Link 502 at Sat May 24 05:05:18 2008, MaxMem= 62914560 cpu: 446.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 05:05:45 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 05:05:46 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 Sat May 24 05:08:26 2008, MaxMem= 62914560 cpu: 158.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56674926D+00 1.49144201D-01-1.91946965D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010740 -0.000012451 0.000086302 2 6 0.000005803 0.000008704 -0.000030646 3 6 -0.000019901 -0.000011638 0.000027076 4 6 -0.000012366 0.000002329 -0.000049485 5 6 0.000090397 0.000003289 0.000088976 6 7 -0.000041807 -0.000021134 -0.000170867 7 1 -0.000007086 -0.000001673 -0.000003025 8 1 -0.000006127 0.000008006 -0.000010961 9 1 -0.000013488 0.000000428 -0.000010419 10 1 -0.000000879 -0.000000873 0.000004270 11 1 -0.000002497 -0.000000990 0.000000304 12 47 -0.000103109 0.000048607 0.000143744 13 47 0.000078894 0.000035647 -0.000006196 14 47 0.000094489 -0.000032977 0.000015798 15 47 -0.000041072 -0.000009682 -0.000019668 16 47 0.000014058 -0.000076436 0.000013160 17 47 -0.000024569 0.000060843 -0.000078362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170867 RMS 0.000050684 Leave Link 716 at Sat May 24 05:08:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087259 RMS 0.000026647 Search for a local minimum. Step number 48 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 48 Trust test= 1.41D+00 RLast= 3.09D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00036 0.00181 0.00254 0.00442 0.00817 Eigenvalues --- 0.01368 0.01683 0.01992 0.02014 0.02025 Eigenvalues --- 0.02053 0.02103 0.02116 0.02192 0.02332 Eigenvalues --- 0.02732 0.03345 0.05606 0.05788 0.06231 Eigenvalues --- 0.07728 0.08480 0.10713 0.11873 0.15974 Eigenvalues --- 0.16003 0.16008 0.16028 0.16430 0.18160 Eigenvalues --- 0.21041 0.22090 0.22234 0.25341 0.35286 Eigenvalues --- 0.35399 0.35405 0.35410 0.35427 0.41022 Eigenvalues --- 0.42020 0.44547 0.45887 0.51462 0.53441 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33220361D-06. Quartic linear search produced a step of 1.30305. Iteration 1 RMS(Cart)= 0.02335389 RMS(Int)= 0.00026855 Iteration 2 RMS(Cart)= 0.00019616 RMS(Int)= 0.00018507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64809 -0.00003 -0.00001 -0.00003 -0.00002 2.64807 R2 2.58469 0.00004 0.00007 0.00005 0.00012 2.58481 R3 2.04991 0.00001 -0.00001 0.00002 0.00001 2.04992 R4 2.66139 0.00000 0.00006 -0.00002 0.00005 2.66144 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66144 0.00002 -0.00007 0.00003 -0.00005 2.66139 R7 2.05177 0.00000 0.00001 -0.00001 0.00000 2.05177 R8 2.64786 -0.00004 0.00010 -0.00009 -0.00002 2.64785 R9 2.05004 0.00000 -0.00001 0.00001 0.00000 2.05005 R10 2.58468 0.00008 -0.00019 0.00018 -0.00001 2.58467 R11 2.05004 0.00000 -0.00001 0.00000 -0.00001 2.05003 R12 4.15128 -0.00006 -0.00019 -0.00064 -0.00083 4.15045 R13 5.37703 -0.00003 0.00403 -0.00220 0.00194 5.37897 R14 5.77384 0.00009 0.00258 -0.00200 0.00051 5.77436 R15 5.55090 0.00000 -0.00479 -0.00042 -0.00523 5.54567 R16 5.19820 -0.00005 0.00002 -0.00067 -0.00072 5.19749 R17 5.58417 0.00003 0.00074 -0.00062 0.00021 5.58438 R18 5.32689 0.00005 -0.00028 0.00101 0.00080 5.32769 R19 5.31294 -0.00003 -0.00043 0.00021 -0.00021 5.31273 R20 9.57551 0.00000 0.01161 0.00333 0.01489 9.59040 R21 5.12550 -0.00007 0.00140 -0.00173 -0.00038 5.12513 A1 2.12836 0.00001 -0.00007 0.00006 -0.00003 2.12833 A2 2.10702 0.00000 0.00003 0.00001 0.00005 2.10707 A3 2.04780 -0.00001 0.00004 -0.00007 -0.00002 2.04778 A4 2.07874 0.00001 -0.00002 0.00004 0.00003 2.07877 A5 2.08813 -0.00001 0.00010 -0.00008 0.00001 2.08814 A6 2.11632 0.00000 -0.00007 0.00004 -0.00004 2.11627 A7 2.07599 0.00000 0.00004 -0.00006 -0.00002 2.07597 A8 2.10358 0.00000 -0.00006 0.00006 0.00001 2.10359 A9 2.10361 0.00000 0.00001 0.00000 0.00001 2.10362 A10 2.07858 0.00001 -0.00002 0.00005 0.00001 2.07859 A11 2.11632 0.00000 0.00003 -0.00001 0.00003 2.11635 A12 2.08828 -0.00001 -0.00001 -0.00004 -0.00005 2.08823 A13 2.12861 0.00000 -0.00003 0.00005 0.00004 2.12865 A14 2.10712 0.00001 -0.00003 0.00002 -0.00002 2.10710 A15 2.04745 -0.00001 0.00006 -0.00007 -0.00002 2.04743 A16 2.07609 -0.00003 0.00011 -0.00014 -0.00003 2.07606 A17 2.10171 0.00002 -0.00061 0.00048 0.00000 2.10170 A18 2.10461 0.00001 0.00045 -0.00033 0.00000 2.10461 A19 2.58684 0.00002 0.00466 0.00082 0.00563 2.59247 A20 2.43936 -0.00002 0.00002 -0.00030 -0.00043 2.43894 A21 1.06114 0.00006 -0.00053 0.00050 -0.00006 1.06108 A22 0.98111 0.00003 -0.00038 0.00041 0.00001 0.98112 A23 2.06584 0.00004 -0.00296 -0.00100 -0.00383 2.06201 A24 2.36242 -0.00004 -0.00246 -0.00045 -0.00300 2.35942 A25 2.80236 0.00004 -0.00115 -0.00215 -0.00330 2.79906 A26 1.39463 0.00000 -0.00406 -0.00062 -0.00470 1.38993 A27 1.54435 0.00002 -0.00254 -0.00099 -0.00349 1.54086 A28 3.82803 -0.00001 0.00102 -0.00205 -0.00109 3.82695 A29 3.75919 -0.00004 -0.01333 -0.01142 -0.02310 3.73610 A30 2.97272 0.00005 0.00031 0.00028 0.00061 2.97334 A31 3.58092 -0.00006 -0.01320 -0.00500 -0.01815 3.56277 D1 0.00049 0.00000 -0.00014 0.00013 0.00000 0.00049 D2 3.13920 0.00000 -0.00010 0.00007 -0.00001 3.13919 D3 -3.13806 0.00000 -0.00018 0.00008 -0.00010 -3.13816 D4 0.00064 0.00000 -0.00014 0.00003 -0.00011 0.00053 D5 0.00025 0.00000 0.00018 -0.00008 0.00009 0.00034 D6 -3.09910 0.00000 0.00148 -0.00040 0.00107 -3.09803 D7 3.13890 0.00000 0.00022 -0.00004 0.00019 3.13909 D8 0.03955 0.00000 0.00151 -0.00035 0.00117 0.04072 D9 -0.00095 0.00000 0.00000 -0.00008 -0.00009 -0.00104 D10 3.13874 0.00000 -0.00002 0.00001 -0.00002 3.13872 D11 -3.13961 0.00000 -0.00005 -0.00002 -0.00007 -3.13969 D12 0.00008 0.00000 -0.00007 0.00007 -0.00001 0.00008 D13 0.00070 0.00000 0.00010 -0.00002 0.00008 0.00078 D14 3.13935 0.00000 0.00013 0.00001 0.00013 3.13948 D15 -3.13900 0.00000 0.00012 -0.00010 0.00001 -3.13899 D16 -0.00035 0.00000 0.00015 -0.00008 0.00006 -0.00028 D17 0.00004 0.00000 -0.00006 0.00007 0.00002 0.00006 D18 3.13834 0.00000 0.00019 -0.00002 0.00017 3.13851 D19 -3.13866 0.00000 -0.00009 0.00005 -0.00003 -3.13869 D20 -0.00036 0.00000 0.00016 -0.00004 0.00012 -0.00024 D21 -0.00052 0.00000 -0.00008 -0.00002 -0.00010 -0.00062 D22 3.09876 0.00000 -0.00140 0.00031 -0.00108 3.09768 D23 -3.13892 0.00000 -0.00032 0.00007 -0.00025 -3.13917 D24 -0.03964 0.00000 -0.00164 0.00040 -0.00123 -0.04087 D25 0.12282 -0.00002 0.01668 0.01419 0.03093 0.15375 D26 -1.88052 0.00000 0.01175 0.01224 0.02403 -1.85648 D27 -2.97584 -0.00002 0.01801 0.01386 0.03192 -2.94391 D28 1.30401 0.00000 0.01308 0.01191 0.02503 1.32904 D29 2.63840 0.00005 -0.00200 -0.00057 -0.00250 2.63590 D30 -2.54007 -0.00001 0.00610 0.00148 0.00769 -2.53237 D31 0.22025 0.00001 0.00610 -0.00078 0.00541 0.22566 D32 1.68287 0.00002 0.00072 -0.00038 0.00034 1.68321 D33 -1.16320 0.00001 -0.00516 -0.00331 -0.00850 -1.17170 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.069150 0.001800 NO RMS Displacement 0.023404 0.001200 NO Predicted change in Energy=-1.432953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 05:08:30 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451435 -0.471677 -0.908774 2 6 0 0.686574 -0.698796 0.453857 3 6 0 1.851270 -0.172115 1.045138 4 6 0 2.746252 0.566885 0.247436 5 6 0 2.452002 0.757278 -1.109205 6 7 0 1.320425 0.246645 -1.683246 7 1 0 2.055067 -0.331815 2.099563 8 1 0 -0.438627 -0.862404 -1.390282 9 1 0 -0.029066 -1.272076 1.033547 10 1 0 3.653461 0.991093 0.664438 11 1 0 3.121321 1.324484 -1.747283 12 47 0 0.862465 0.641742 -3.794647 13 47 0 -1.011469 0.531776 -5.934374 14 47 0 1.739788 -0.259918 -6.579313 15 47 0 0.908609 2.501025 -5.931919 16 47 0 3.126110 -0.932350 -8.940317 17 47 0 3.335084 -2.565656 -6.785290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401298 0.000000 3 C 2.422199 1.408376 0.000000 4 C 2.771573 2.426279 1.408347 0.000000 5 C 2.356432 2.771290 2.421951 1.401180 0.000000 6 N 1.367822 2.421329 2.810914 2.421377 1.367748 7 H 3.411933 2.171589 1.085748 2.171583 3.411726 8 H 1.084772 2.166494 3.413415 3.855962 3.325374 9 H 2.155024 1.084818 2.178465 3.420838 3.855562 10 H 3.855861 3.420890 2.178504 1.084837 2.154990 11 H 3.325295 3.855732 3.413276 2.166457 1.084829 12 Ag 3.120402 4.458449 5.006358 4.460122 3.122751 13 Ag 5.329508 6.723626 7.576564 7.234395 5.943798 14 Ag 5.818909 7.125121 7.625771 6.949897 5.609279 15 Ag 5.854738 7.146068 7.530844 6.730695 5.355491 16 Ag 8.477723 9.708572 10.095171 9.317016 8.039625 17 Ag 6.872672 7.931268 8.321439 7.721319 6.636239 6 7 8 9 10 6 N 0.000000 7 H 3.896660 0.000000 8 H 2.100020 4.321928 0.000000 9 H 3.392433 2.522715 2.492091 0.000000 10 H 3.392474 2.522802 4.939890 4.338108 0.000000 11 H 2.099777 4.321857 4.193228 4.939643 2.492131 12 Ag 2.196325 6.091947 3.120300 5.269629 5.272109 13 Ag 4.857069 8.642545 4.787552 7.264360 8.094248 14 Ag 4.940034 8.684898 5.659904 7.880922 7.595992 15 Ag 4.827323 8.593256 5.809834 7.977045 7.302467 16 Ag 7.570707 11.107957 8.349567 10.466542 9.809640 17 Ag 6.164312 9.250356 6.800593 8.609591 8.261372 11 12 13 14 15 11 H 0.000000 12 Ag 3.124142 0.000000 13 Ag 5.936335 2.846428 0.000000 14 Ag 5.269485 3.055658 2.934644 0.000000 15 Ag 4.877656 2.833195 2.750391 2.955129 0.000000 16 Ag 7.538770 5.837788 5.319672 2.819290 5.075020 17 Ag 6.368704 5.034400 5.404688 2.811373 5.682189 16 17 16 Ag 0.000000 17 Ag 2.712102 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2015009 0.0978933 0.0765936 Leave Link 202 at Sat May 24 05:08:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.3997526267 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 05:08:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 05:08:51 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 05:08:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.43485438370 Leave Link 401 at Sat May 24 05:09:28 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53188242389 DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53188242389 IErMin= 1 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.75D-04 MaxDP=4.93D-03 OVMax= 8.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 1.00D+00 E= -1122.53245535264 Delta-E= -0.000572928747 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53245535264 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: -0.973D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.970D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=5.88D-04 DE=-5.73D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246381055 Delta-E= -0.000008457908 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246381055 IErMin= 3 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.329D+00 0.703D+00 Coeff: -0.324D-01 0.329D+00 0.703D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=2.95D-04 DE=-8.46D-06 OVMax= 5.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.50D-06 CP: 1.00D+00 1.11D+00 7.93D-01 E= -1122.53246399332 Delta-E= -0.000000182772 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246399332 IErMin= 3 ErrMin= 5.60D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-02 0.581D-01 0.472D+00 0.477D+00 Coeff: -0.716D-02 0.581D-01 0.472D+00 0.477D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=9.96D-05 DE=-1.83D-07 OVMax= 2.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.11D+00 8.40D-01 6.19D-01 E= -1122.53246437928 Delta-E= -0.000000385961 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246437928 IErMin= 5 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 6.34D-09 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.280D-02 0.153D+00 0.187D+00 0.659D+00 Coeff: -0.101D-02 0.280D-02 0.153D+00 0.187D+00 0.659D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.63D-05 DE=-3.86D-07 OVMax= 5.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.07D-07 CP: 1.00D+00 1.11D+00 8.58D-01 5.93D-01 8.05D-01 E= -1122.53246438451 Delta-E= -0.000000005236 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246438451 IErMin= 6 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 6.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.968D-02 0.160D-01 0.394D-01 0.447D+00 0.506D+00 Coeff: 0.677D-03-0.968D-02 0.160D-01 0.394D-01 0.447D+00 0.506D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=1.67D-05 DE=-5.24D-09 OVMax= 2.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.11D+00 8.60D-01 6.03D-01 8.55D-01 CP: 6.27D-01 E= -1122.53246438842 Delta-E= -0.000000003909 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246438842 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.607D-02-0.422D-03 0.138D-01 0.229D+00 0.299D+00 Coeff-Com: 0.464D+00 Coeff: 0.473D-03-0.607D-02-0.422D-03 0.138D-01 0.229D+00 0.299D+00 Coeff: 0.464D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=4.37D-06 DE=-3.91D-09 OVMax= 7.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.11D+00 8.59D-01 6.09D-01 8.64D-01 CP: 6.03D-01 5.66D-01 E= -1122.53246438803 Delta-E= 0.000000000391 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53246438842 IErMin= 8 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.279D-02-0.263D-02 0.444D-02 0.956D-01 0.131D+00 Coeff-Com: 0.295D+00 0.480D+00 Coeff: 0.229D-03-0.279D-02-0.263D-02 0.444D-02 0.956D-01 0.131D+00 Coeff: 0.295D+00 0.480D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=1.19D-06 DE= 3.91D-10 OVMax= 2.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.11D+00 8.59D-01 6.11D-01 8.64D-01 CP: 6.00D-01 5.69D-01 6.83D-01 E= -1122.53246438832 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53246438842 IErMin= 9 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.131D-03-0.673D-03-0.269D-03 0.154D-02 0.335D-02 Coeff-Com: 0.376D-01 0.154D+00 0.805D+00 Coeff: 0.146D-04-0.131D-03-0.673D-03-0.269D-03 0.154D-02 0.335D-02 Coeff: 0.376D-01 0.154D+00 0.805D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.65D-09 MaxDP=2.36D-07 DE=-2.85D-10 OVMax= 3.35D-07 SCF Done: E(RB+HF-LYP) = -1122.53246439 A.U. after 9 cycles Convg = 0.8651D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054848251D+02 PE=-5.322783611131D+03 EE= 2.176045909291D+03 Leave Link 502 at Sat May 24 05:17:05 2008, MaxMem= 62914560 cpu: 455.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15691. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 05:17:32 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 05:17:33 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 Sat May 24 05:20:13 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56631412D+00 1.53837488D-01-1.91903370D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025181 0.000001995 0.000078857 2 6 0.000007827 0.000005751 -0.000018724 3 6 -0.000033665 -0.000017489 0.000020785 4 6 0.000002546 0.000004403 -0.000046575 5 6 0.000090122 0.000009546 0.000054555 6 7 -0.000099022 -0.000064072 -0.000082478 7 1 -0.000007915 -0.000001916 -0.000002247 8 1 -0.000009425 0.000012814 -0.000008860 9 1 -0.000015456 0.000001966 -0.000011019 10 1 -0.000003129 -0.000001441 0.000005711 11 1 -0.000000476 0.000002705 0.000001833 12 47 -0.000088329 0.000079888 0.000037246 13 47 0.000017948 0.000037054 0.000057220 14 47 0.000158688 -0.000061980 0.000009096 15 47 -0.000033854 0.000001204 -0.000038578 16 47 0.000001998 -0.000068295 0.000028456 17 47 -0.000013040 0.000057868 -0.000085279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158688 RMS 0.000046997 Leave Link 716 at Sat May 24 05:20:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083261 RMS 0.000029877 Search for a local minimum. Step number 49 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 48 Trust test=-9.84D-01 RLast= 6.76D-02 DXMaxT set to 2.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93720. Iteration 1 RMS(Cart)= 0.02195682 RMS(Int)= 0.00015919 Iteration 2 RMS(Cart)= 0.00016786 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64807 -0.00003 0.00002 0.00000 0.00002 2.64809 R2 2.58481 0.00001 -0.00011 0.00000 -0.00011 2.58470 R3 2.04992 0.00001 -0.00001 0.00000 -0.00001 2.04992 R4 2.66144 -0.00001 -0.00005 0.00000 -0.00005 2.66139 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66139 0.00003 0.00005 0.00000 0.00005 2.66144 R7 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R8 2.64785 -0.00003 0.00001 0.00000 0.00002 2.64786 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05004 R10 2.58467 0.00008 0.00001 0.00000 0.00001 2.58468 R11 2.05003 0.00000 0.00001 0.00000 0.00001 2.05004 R12 4.15045 -0.00001 0.00078 0.00000 0.00078 4.15123 R13 5.37897 -0.00007 -0.00182 0.00000 -0.00182 5.37715 R14 5.77436 0.00008 -0.00048 0.00000 -0.00048 5.77388 R15 5.54567 0.00008 0.00490 0.00000 0.00490 5.55057 R16 5.19749 -0.00003 0.00067 0.00000 0.00067 5.19816 R17 5.58438 0.00004 -0.00020 0.00000 -0.00020 5.58418 R18 5.32769 0.00005 -0.00075 0.00000 -0.00075 5.32694 R19 5.31273 -0.00002 0.00020 0.00000 0.00020 5.31292 R20 9.59040 -0.00002 -0.01395 0.00000 -0.01395 9.57645 R21 5.12513 -0.00008 0.00035 0.00000 0.00035 5.12548 A1 2.12833 0.00002 0.00003 0.00000 0.00003 2.12836 A2 2.10707 -0.00001 -0.00005 0.00000 -0.00005 2.10702 A3 2.04778 -0.00002 0.00002 0.00000 0.00002 2.04780 A4 2.07877 0.00000 -0.00003 0.00000 -0.00003 2.07874 A5 2.08814 -0.00001 -0.00001 0.00000 -0.00001 2.08813 A6 2.11627 0.00001 0.00004 0.00000 0.00004 2.11631 A7 2.07597 0.00000 0.00002 0.00000 0.00002 2.07599 A8 2.10359 0.00000 -0.00001 0.00000 -0.00001 2.10358 A9 2.10362 0.00000 -0.00001 0.00000 -0.00001 2.10361 A10 2.07859 0.00001 -0.00001 0.00000 -0.00001 2.07858 A11 2.11635 0.00000 -0.00003 0.00000 -0.00003 2.11632 A12 2.08823 0.00000 0.00005 0.00000 0.00005 2.08828 A13 2.12865 -0.00001 -0.00003 0.00000 -0.00003 2.12862 A14 2.10710 0.00001 0.00002 0.00000 0.00002 2.10712 A15 2.04743 0.00000 0.00002 0.00000 0.00002 2.04745 A16 2.07606 -0.00003 0.00003 0.00000 0.00003 2.07609 A17 2.10170 0.00005 0.00000 0.00000 0.00000 2.10170 A18 2.10461 -0.00002 0.00000 0.00000 0.00000 2.10461 A19 2.59247 -0.00001 -0.00528 0.00000 -0.00528 2.58719 A20 2.43894 -0.00001 0.00040 0.00000 0.00040 2.43934 A21 1.06108 0.00007 0.00006 0.00000 0.00006 1.06114 A22 0.98112 0.00005 -0.00001 0.00000 -0.00001 0.98111 A23 2.06201 0.00005 0.00359 0.00000 0.00359 2.06560 A24 2.35942 -0.00005 0.00281 0.00000 0.00281 2.36224 A25 2.79906 0.00005 0.00309 0.00000 0.00309 2.80215 A26 1.38993 0.00001 0.00440 0.00000 0.00440 1.39434 A27 1.54086 0.00003 0.00327 0.00000 0.00327 1.54413 A28 3.82695 -0.00002 0.00102 0.00000 0.00102 3.82796 A29 3.73610 -0.00002 0.02165 0.00000 0.02162 3.75771 A30 2.97334 0.00007 -0.00058 0.00000 -0.00057 2.97276 A31 3.56277 -0.00006 0.01701 0.00000 0.01701 3.57978 D1 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D2 3.13919 0.00000 0.00001 0.00000 0.00001 3.13920 D3 -3.13816 0.00000 0.00009 0.00000 0.00009 -3.13807 D4 0.00053 0.00000 0.00010 0.00000 0.00010 0.00064 D5 0.00034 0.00000 -0.00009 0.00000 -0.00009 0.00025 D6 -3.09803 -0.00001 -0.00100 0.00000 -0.00100 -3.09904 D7 3.13909 0.00000 -0.00018 0.00000 -0.00018 3.13891 D8 0.04072 -0.00001 -0.00109 0.00000 -0.00109 0.03962 D9 -0.00104 0.00000 0.00008 0.00000 0.00008 -0.00096 D10 3.13872 0.00000 0.00002 0.00000 0.00002 3.13874 D11 -3.13969 0.00000 0.00007 0.00000 0.00007 -3.13962 D12 0.00008 0.00000 0.00001 0.00000 0.00001 0.00008 D13 0.00078 0.00000 -0.00007 0.00000 -0.00007 0.00070 D14 3.13948 0.00000 -0.00012 0.00000 -0.00012 3.13936 D15 -3.13899 0.00000 -0.00001 0.00000 -0.00001 -3.13899 D16 -0.00028 0.00000 -0.00006 0.00000 -0.00006 -0.00034 D17 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00004 D18 3.13851 0.00000 -0.00016 0.00000 -0.00016 3.13835 D19 -3.13869 0.00000 0.00003 0.00000 0.00003 -3.13866 D20 -0.00024 0.00000 -0.00011 0.00000 -0.00011 -0.00035 D21 -0.00062 0.00000 0.00010 0.00000 0.00010 -0.00052 D22 3.09768 0.00001 0.00102 0.00000 0.00102 3.09869 D23 -3.13917 0.00000 0.00023 0.00000 0.00023 -3.13894 D24 -0.04087 0.00001 0.00115 0.00000 0.00115 -0.03972 D25 0.15375 -0.00002 -0.02898 0.00000 -0.02899 0.12476 D26 -1.85648 -0.00001 -0.02253 0.00000 -0.02253 -1.87901 D27 -2.94391 -0.00003 -0.02992 0.00000 -0.02992 -2.97383 D28 1.32904 -0.00001 -0.02346 0.00000 -0.02346 1.30558 D29 2.63590 0.00004 0.00234 0.00000 0.00234 2.63824 D30 -2.53237 -0.00004 -0.00721 0.00000 -0.00721 -2.53959 D31 0.22566 -0.00002 -0.00507 0.00000 -0.00507 0.22059 D32 1.68321 0.00002 -0.00032 0.00000 -0.00032 1.68289 D33 -1.17170 0.00001 0.00797 0.00000 0.00797 -1.16374 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.064807 0.001800 NO RMS Displacement 0.021935 0.001200 NO Predicted change in Energy=-4.422780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 05:20:16 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440555 -0.456881 -0.901922 2 6 0 0.677210 -0.681671 0.460845 3 6 0 1.852041 -0.170427 1.045523 4 6 0 2.755295 0.551316 0.241323 5 6 0 2.458961 0.740309 -1.115068 6 7 0 1.317567 0.244557 -1.682696 7 1 0 2.057279 -0.328665 2.099889 8 1 0 -0.457244 -0.835885 -1.378405 9 1 0 -0.045022 -1.241340 1.045635 10 1 0 3.670400 0.963395 0.653202 11 1 0 3.134435 1.294538 -1.758050 12 47 0 0.858662 0.635896 -3.795020 13 47 0 -1.018798 0.497481 -5.928714 14 47 0 1.743649 -0.259818 -6.578899 15 47 0 0.876560 2.491014 -5.936068 16 47 0 3.143851 -0.903210 -8.939332 17 47 0 3.365299 -2.546488 -6.792915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401310 0.000000 3 C 2.422166 1.408349 0.000000 4 C 2.771551 2.426290 1.408374 0.000000 5 C 2.356408 2.771311 2.421971 1.401188 0.000000 6 N 1.367762 2.421306 2.810881 2.421366 1.367754 7 H 3.411906 2.171559 1.085749 2.171604 3.411745 8 H 1.084768 2.166474 3.413365 3.855937 3.325354 9 H 2.155026 1.084817 2.178464 3.420864 3.855580 10 H 3.855839 3.420881 2.178508 1.084837 2.155025 11 H 3.325269 3.855755 3.413308 2.166476 1.084832 12 Ag 3.120736 4.458844 5.006776 4.460542 3.123139 13 Ag 5.320635 6.715155 7.571512 7.232983 5.943481 14 Ag 5.827946 7.132549 7.625716 6.942391 5.600480 15 Ag 5.850027 7.143260 7.535081 6.741828 5.367588 16 Ag 8.491583 9.720943 10.094705 9.303281 8.024297 17 Ag 6.901042 7.957412 8.329269 7.710317 6.622872 6 7 8 9 10 6 N 0.000000 7 H 3.896628 0.000000 8 H 2.099976 4.321878 0.000000 9 H 3.392393 2.522716 2.492045 0.000000 10 H 3.392488 2.522793 4.939866 4.338113 0.000000 11 H 2.099797 4.321892 4.193207 4.939663 2.492198 12 Ag 2.196736 6.092373 3.120541 5.269971 5.272552 13 Ag 4.852962 8.637317 4.774779 7.253501 8.094892 14 Ag 4.940520 8.684726 5.676347 7.892797 7.583660 15 Ag 4.830345 8.597750 5.798239 7.970191 7.318309 16 Ag 7.570432 11.107436 8.374964 10.487268 9.786632 17 Ag 6.172315 9.258057 6.845065 8.647344 8.237537 11 12 13 14 15 11 H 0.000000 12 Ag 3.124451 0.000000 13 Ag 5.939620 2.845464 0.000000 14 Ag 5.252703 3.055404 2.937237 0.000000 15 Ag 4.897488 2.832997 2.750746 2.955022 0.000000 16 Ag 7.510059 5.835656 5.324791 2.818893 5.067638 17 Ag 6.336927 5.039660 5.406745 2.811478 5.683699 16 17 16 Ag 0.000000 17 Ag 2.712288 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2015842 0.0978261 0.0765750 Leave Link 202 at Sat May 24 05:20:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.2852383328 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 05:20:26 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 05:20:44 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 05:20:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.56325816567 Leave Link 401 at Sat May 24 05:21:21 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53195454388 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53195454388 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.64D-04 MaxDP=4.60D-03 OVMax= 8.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 E= -1122.53245784241 Delta-E= -0.000503298522 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53245784241 IErMin= 2 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.972D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.969D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=5.33D-04 DE=-5.03D-04 OVMax= 9.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246520475 Delta-E= -0.000007362348 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246520475 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.365D+00 0.671D+00 Coeff: -0.356D-01 0.365D+00 0.671D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.33D-06 MaxDP=2.49D-04 DE=-7.36D-06 OVMax= 4.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.99D-06 CP: 1.00D+00 1.10D+00 7.93D-01 E= -1122.53246537923 Delta-E= -0.000000174476 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246537923 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 5.38D-05 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.628D-01 0.473D+00 0.472D+00 Coeff: -0.764D-02 0.628D-01 0.473D+00 0.472D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=1.22D-04 DE=-1.74D-07 OVMax= 2.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.11D+00 8.33D-01 6.37D-01 E= -1122.53246577220 Delta-E= -0.000000392967 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246577220 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.116D-01 0.206D+00 0.239D+00 0.546D+00 Coeff: -0.202D-02 0.116D-01 0.206D+00 0.239D+00 0.546D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=4.00D-05 DE=-3.93D-07 OVMax= 6.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 1.00D+00 1.11D+00 8.53D-01 5.96D-01 7.32D-01 E= -1122.53246578389 Delta-E= -0.000000011696 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246578389 IErMin= 6 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.980D-02 0.199D-01 0.414D-01 0.385D+00 0.563D+00 Coeff: 0.661D-03-0.980D-02 0.199D-01 0.414D-01 0.385D+00 0.563D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.36D-05 DE=-1.17D-08 OVMax= 2.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.11D+00 8.57D-01 6.07D-01 7.77D-01 CP: 7.02D-01 E= -1122.53246578837 Delta-E= -0.000000004481 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246578837 IErMin= 7 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.645D-02 0.470D-04 0.128D-01 0.200D+00 0.314D+00 Coeff-Com: 0.479D+00 Coeff: 0.501D-03-0.645D-02 0.470D-04 0.128D-01 0.200D+00 0.314D+00 Coeff: 0.479D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.68D-06 DE=-4.48D-09 OVMax= 8.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.11D+00 8.56D-01 6.14D-01 7.96D-01 CP: 6.72D-01 5.68D-01 E= -1122.53246578881 Delta-E= -0.000000000439 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53246578881 IErMin= 8 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.275D-02-0.257D-02 0.320D-02 0.776D-01 0.120D+00 Coeff-Com: 0.273D+00 0.531D+00 Coeff: 0.225D-03-0.275D-02-0.257D-02 0.320D-02 0.776D-01 0.120D+00 Coeff: 0.273D+00 0.531D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=1.09D-06 DE=-4.39D-10 OVMax= 2.51D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.11D+00 8.56D-01 6.16D-01 7.98D-01 CP: 6.61D-01 5.70D-01 6.93D-01 E= -1122.53246578876 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.53246578881 IErMin= 9 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-05-0.157D-04-0.537D-03-0.483D-03-0.172D-02-0.255D-02 Coeff-Com: 0.169D-01 0.134D+00 0.854D+00 Coeff: 0.526D-05-0.157D-04-0.537D-03-0.483D-03-0.172D-02-0.255D-02 Coeff: 0.169D-01 0.134D+00 0.854D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=2.02D-07 DE= 5.46D-11 OVMax= 4.02D-07 SCF Done: E(RB+HF-LYP) = -1122.53246579 A.U. after 9 cycles Convg = 0.8080D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055311427D+02 PE=-5.322556737326D+03 EE= 2.175933502062D+03 Leave Link 502 at Sat May 24 05:28:59 2008, MaxMem= 62914560 cpu: 455.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 05:29:26 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 05:29:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 05:32:07 2008, MaxMem= 62914560 cpu: 159.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56671624D+00 1.49439873D-01-1.91944243D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008645 -0.000011518 0.000085621 2 6 0.000005914 0.000008503 -0.000029797 3 6 -0.000020575 -0.000011833 0.000026678 4 6 -0.000011493 0.000002373 -0.000049335 5 6 0.000090390 0.000003566 0.000087006 6 7 -0.000045443 -0.000023869 -0.000165351 7 1 -0.000007125 -0.000001674 -0.000002984 8 1 -0.000006312 0.000008283 -0.000010791 9 1 -0.000013610 0.000000521 -0.000010448 10 1 -0.000001013 -0.000000904 0.000004335 11 1 -0.000002362 -0.000000739 0.000000375 12 47 -0.000102163 0.000050626 0.000136963 13 47 0.000075199 0.000035699 -0.000002270 14 47 0.000098402 -0.000034711 0.000015561 15 47 -0.000040706 -0.000009004 -0.000020772 16 47 0.000013307 -0.000075909 0.000014014 17 47 -0.000023767 0.000060589 -0.000078806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165351 RMS 0.000049959 Leave Link 716 at Sat May 24 05:32:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086476 RMS 0.000026581 Search for a local minimum. Step number 50 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 Eigenvalues --- 0.00034 0.00199 0.00258 0.00448 0.00491 Eigenvalues --- 0.01368 0.01671 0.01991 0.02015 0.02024 Eigenvalues --- 0.02056 0.02100 0.02104 0.02141 0.02332 Eigenvalues --- 0.02659 0.03365 0.04863 0.05670 0.06207 Eigenvalues --- 0.07063 0.08270 0.09599 0.12211 0.15973 Eigenvalues --- 0.15994 0.16004 0.16018 0.16426 0.17654 Eigenvalues --- 0.20457 0.22029 0.22127 0.24962 0.35285 Eigenvalues --- 0.35399 0.35406 0.35407 0.35425 0.41022 Eigenvalues --- 0.41972 0.44496 0.45791 0.51264 0.52422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55253542D-06. Quartic linear search produced a step of -0.84318. Iteration 1 RMS(Cart)= 0.01855482 RMS(Int)= 0.00018015 Iteration 2 RMS(Cart)= 0.00015572 RMS(Int)= 0.00013157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64809 -0.00003 0.00000 -0.00009 -0.00010 2.64799 R2 2.58470 0.00004 -0.00001 0.00018 0.00017 2.58487 R3 2.04992 0.00001 0.00000 0.00001 0.00001 2.04992 R4 2.66139 0.00000 0.00000 -0.00002 -0.00003 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66144 0.00002 0.00000 0.00003 0.00004 2.66148 R7 2.05177 0.00000 0.00000 -0.00001 -0.00001 2.05176 R8 2.64786 -0.00004 0.00000 -0.00005 -0.00004 2.64783 R9 2.05004 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58468 0.00008 0.00000 0.00009 0.00009 2.58477 R11 2.05004 0.00000 0.00000 -0.00001 -0.00001 2.05003 R12 4.15123 -0.00006 0.00004 -0.00135 -0.00131 4.14992 R13 5.37715 -0.00003 -0.00010 0.00040 0.00024 5.37738 R14 5.77388 0.00009 -0.00003 0.01361 0.01363 5.78750 R15 5.55057 0.00000 0.00028 -0.00452 -0.00424 5.54633 R16 5.19816 -0.00005 0.00004 -0.00089 -0.00082 5.19734 R17 5.58418 0.00003 -0.00001 -0.00102 -0.00107 5.58311 R18 5.32694 0.00005 -0.00004 -0.00003 -0.00010 5.32683 R19 5.31292 -0.00003 0.00001 -0.00162 -0.00161 5.31131 R20 9.57645 0.00000 -0.00079 0.00505 0.00427 9.58072 R21 5.12548 -0.00007 0.00002 -0.00080 -0.00075 5.12474 A1 2.12836 0.00001 0.00000 0.00008 0.00009 2.12845 A2 2.10702 0.00000 0.00000 0.00001 0.00000 2.10702 A3 2.04780 -0.00001 0.00000 -0.00008 -0.00009 2.04771 A4 2.07874 0.00001 0.00000 0.00002 0.00001 2.07875 A5 2.08813 -0.00001 0.00000 -0.00005 -0.00005 2.08808 A6 2.11631 0.00000 0.00000 0.00003 0.00004 2.11636 A7 2.07599 0.00000 0.00000 -0.00005 -0.00005 2.07594 A8 2.10358 0.00000 0.00000 0.00003 0.00002 2.10360 A9 2.10361 0.00000 0.00000 0.00002 0.00003 2.10364 A10 2.07858 0.00001 0.00000 0.00008 0.00008 2.07866 A11 2.11632 0.00000 0.00000 -0.00004 -0.00004 2.11628 A12 2.08828 -0.00001 0.00000 -0.00004 -0.00004 2.08824 A13 2.12862 0.00000 0.00000 0.00001 -0.00001 2.12861 A14 2.10712 0.00001 0.00000 0.00011 0.00012 2.10724 A15 2.04745 -0.00001 0.00000 -0.00012 -0.00011 2.04734 A16 2.07609 -0.00003 0.00000 -0.00013 -0.00013 2.07596 A17 2.10170 0.00002 0.00000 -0.00114 -0.00123 2.10048 A18 2.10461 0.00001 0.00000 0.00128 0.00136 2.10597 A19 2.58719 0.00002 -0.00030 0.00222 0.00179 2.58898 A20 2.43934 -0.00002 0.00002 -0.00321 -0.00310 2.43624 A21 1.06114 0.00006 0.00000 0.00004 0.00004 1.06118 A22 0.98111 0.00003 0.00000 -0.00127 -0.00128 0.97983 A23 2.06560 0.00004 0.00021 0.00303 0.00315 2.06875 A24 2.36224 -0.00004 0.00016 -0.00411 -0.00391 2.35833 A25 2.80215 0.00004 0.00017 0.00700 0.00716 2.80931 A26 1.39434 0.00000 0.00025 -0.00344 -0.00318 1.39115 A27 1.54413 0.00002 0.00019 -0.00005 0.00010 1.54423 A28 3.82796 -0.00001 0.00006 0.00720 0.00730 3.83526 A29 3.75771 -0.00004 0.00125 0.02140 0.02147 3.77918 A30 2.97276 0.00005 -0.00003 0.00496 0.00489 2.97766 A31 3.57978 -0.00006 0.00096 -0.00793 -0.00702 3.57276 D1 0.00049 0.00000 0.00000 0.00016 0.00015 0.00064 D2 3.13920 0.00000 0.00000 0.00013 0.00012 3.13932 D3 -3.13807 0.00000 0.00001 0.00008 0.00008 -3.13799 D4 0.00064 0.00000 0.00001 0.00005 0.00006 0.00069 D5 0.00025 0.00000 -0.00001 -0.00010 -0.00010 0.00015 D6 -3.09904 0.00000 -0.00006 -0.00029 -0.00034 -3.09938 D7 3.13891 0.00000 -0.00001 -0.00003 -0.00004 3.13887 D8 0.03962 0.00000 -0.00006 -0.00021 -0.00028 0.03935 D9 -0.00096 0.00000 0.00000 -0.00007 -0.00006 -0.00102 D10 3.13874 0.00000 0.00000 -0.00003 -0.00003 3.13871 D11 -3.13962 0.00000 0.00000 -0.00004 -0.00004 -3.13965 D12 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00008 D13 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00064 D14 3.13936 0.00000 -0.00001 -0.00004 -0.00004 3.13932 D15 -3.13899 0.00000 0.00000 -0.00010 -0.00009 -3.13909 D16 -0.00034 0.00000 0.00000 -0.00007 -0.00007 -0.00041 D17 0.00004 0.00000 0.00000 0.00012 0.00011 0.00015 D18 3.13835 0.00000 -0.00001 0.00007 0.00006 3.13841 D19 -3.13866 0.00000 0.00000 0.00009 0.00009 -3.13857 D20 -0.00035 0.00000 -0.00001 0.00005 0.00004 -0.00031 D21 -0.00052 0.00000 0.00001 -0.00003 -0.00003 -0.00055 D22 3.09869 0.00000 0.00006 0.00009 0.00015 3.09884 D23 -3.13894 0.00000 0.00001 0.00001 0.00002 -3.13892 D24 -0.03972 0.00000 0.00007 0.00013 0.00019 -0.03953 D25 0.12476 -0.00002 -0.00164 -0.03457 -0.03625 0.08851 D26 -1.87901 0.00000 -0.00127 -0.02459 -0.02590 -1.90490 D27 -2.97383 -0.00002 -0.00169 -0.03472 -0.03645 -3.01029 D28 1.30558 -0.00001 -0.00132 -0.02475 -0.02610 1.27949 D29 2.63824 0.00005 0.00013 0.01013 0.01021 2.64845 D30 -2.53959 -0.00002 -0.00041 -0.00026 -0.00074 -2.54033 D31 0.22059 0.00001 -0.00029 0.00721 0.00688 0.22747 D32 1.68289 0.00002 -0.00002 0.00513 0.00511 1.68800 D33 -1.16374 0.00001 0.00045 0.00229 0.00278 -1.16096 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.063616 0.001800 NO RMS Displacement 0.018590 0.001200 NO Predicted change in Energy=-1.965176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 05:32:17 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430821 -0.443545 -0.894653 2 6 0 0.669793 -0.667539 0.467785 3 6 0 1.853335 -0.169864 1.046529 4 6 0 2.762728 0.537850 0.236766 5 6 0 2.463764 0.726749 -1.119042 6 7 0 1.313850 0.244215 -1.680951 7 1 0 2.060569 -0.327749 2.100553 8 1 0 -0.473654 -0.812209 -1.366612 9 1 0 -0.057383 -1.216193 1.056875 10 1 0 3.684629 0.939275 0.643990 11 1 0 3.143850 1.270299 -1.766260 12 47 0 0.849818 0.633463 -3.791820 13 47 0 -1.017399 0.463817 -5.932404 14 47 0 1.753724 -0.254177 -6.580128 15 47 0 0.849066 2.483846 -5.936985 16 47 0 3.153193 -0.885333 -8.944231 17 47 0 3.389996 -2.528784 -6.800085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401255 0.000000 3 C 2.422113 1.408331 0.000000 4 C 2.771468 2.426255 1.408394 0.000000 5 C 2.356438 2.771352 2.422032 1.401170 0.000000 6 N 1.367852 2.421399 2.810988 2.421385 1.367803 7 H 3.411854 2.171554 1.085744 2.171634 3.411792 8 H 1.084773 2.166428 3.413317 3.855859 3.325373 9 H 2.154945 1.084819 2.178475 3.420859 3.855622 10 H 3.855759 3.420839 2.178501 1.084838 2.154985 11 H 3.325280 3.855792 3.413397 2.166528 1.084829 12 Ag 3.119148 4.457494 5.006196 4.460703 3.123663 13 Ag 5.319736 6.714834 7.572857 7.235571 5.946098 14 Ag 5.840425 7.142749 7.627774 6.936529 5.593732 15 Ag 5.845483 7.140339 7.537918 6.750126 5.376543 16 Ag 8.508948 9.736568 10.100337 9.298850 8.019208 17 Ag 6.926693 7.980331 8.336377 7.701622 6.612916 6 7 8 9 10 6 N 0.000000 7 H 3.896730 0.000000 8 H 2.100003 4.321830 0.000000 9 H 3.392457 2.522759 2.491942 0.000000 10 H 3.392499 2.522796 4.939790 4.338107 0.000000 11 H 2.099768 4.321979 4.193196 4.939699 2.492252 12 Ag 2.196044 6.091790 3.118202 5.268215 5.273147 13 Ag 4.853638 8.638800 4.771830 7.252178 8.098400 14 Ag 4.944069 8.686415 5.696786 7.907554 7.572358 15 Ag 4.831749 8.600862 5.788081 7.964046 7.330440 16 Ag 7.577222 11.112695 8.401171 10.509015 9.774742 17 Ag 6.181055 9.264626 6.884552 8.679813 8.217572 11 12 13 14 15 11 H 0.000000 12 Ag 3.125866 0.000000 13 Ag 5.943329 2.845589 0.000000 14 Ag 5.237347 3.062615 2.934993 0.000000 15 Ag 4.912605 2.832958 2.750314 2.954455 0.000000 16 Ag 7.494672 5.844623 5.318378 2.818839 5.069900 17 Ag 6.311340 5.049947 5.397560 2.810623 5.685747 16 17 16 Ag 0.000000 17 Ag 2.711893 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2019322 0.0976670 0.0765040 Leave Link 202 at Sat May 24 05:32:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0546686431 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 05:32:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 05:32:37 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 05:32:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.80351405980 Leave Link 401 at Sat May 24 05:33:14 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53209944568 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53209944568 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.44D-04 MaxDP=3.66D-03 OVMax= 6.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -1122.53246278020 Delta-E= -0.000363334522 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246278020 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.964D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.962D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=4.33D-04 DE=-3.63D-04 OVMax= 8.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 1.10D+00 E= -1122.53246806673 Delta-E= -0.000005286530 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246806673 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-01 0.368D+00 0.668D+00 Coeff: -0.358D-01 0.368D+00 0.668D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=2.83D-04 DE=-5.29D-06 OVMax= 4.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.02D-06 CP: 1.00D+00 1.10D+00 7.83D-01 E= -1122.53246825752 Delta-E= -0.000000190793 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246825752 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.567D-01 0.443D+00 0.507D+00 Coeff: -0.700D-02 0.567D-01 0.443D+00 0.507D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=9.48D-05 DE=-1.91D-07 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.10D+00 8.33D-01 6.32D-01 E= -1122.53246848864 Delta-E= -0.000000231122 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246848864 IErMin= 5 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.890D-02 0.191D+00 0.248D+00 0.554D+00 Coeff: -0.174D-02 0.890D-02 0.191D+00 0.248D+00 0.554D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=3.37D-05 DE=-2.31D-07 OVMax= 4.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.71D-07 CP: 1.00D+00 1.10D+00 8.47D-01 6.17D-01 7.88D-01 E= -1122.53246849492 Delta-E= -0.000000006277 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246849492 IErMin= 6 ErrMin= 7.10D-06 ErrMax= 7.10D-06 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 7.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.995D-02 0.154D-01 0.387D-01 0.399D+00 0.556D+00 Coeff: 0.690D-03-0.995D-02 0.154D-01 0.387D-01 0.399D+00 0.556D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=1.39D-05 DE=-6.28D-09 OVMax= 2.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.10D+00 8.52D-01 6.22D-01 8.30D-01 CP: 6.54D-01 E= -1122.53246849785 Delta-E= -0.000000002929 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246849785 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.645D-02-0.246D-03 0.131D-01 0.213D+00 0.327D+00 Coeff-Com: 0.453D+00 Coeff: 0.499D-03-0.645D-02-0.246D-03 0.131D-01 0.213D+00 0.327D+00 Coeff: 0.453D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.30D-06 DE=-2.93D-09 OVMax= 6.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.10D+00 8.51D-01 6.27D-01 8.41D-01 CP: 6.38D-01 6.00D-01 E= -1122.53246849697 Delta-E= 0.000000000883 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53246849785 IErMin= 8 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.258D-02-0.224D-02 0.349D-02 0.772D-01 0.123D+00 Coeff-Com: 0.253D+00 0.548D+00 Coeff: 0.210D-03-0.258D-02-0.224D-02 0.349D-02 0.772D-01 0.123D+00 Coeff: 0.253D+00 0.548D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=8.41D-07 DE= 8.83D-10 OVMax= 2.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.10D+00 8.51D-01 6.29D-01 8.41D-01 CP: 6.32D-01 5.94D-01 6.98D-01 E= -1122.53246849756 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53246849785 IErMin= 9 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 6.39D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.284D-03-0.803D-03-0.177D-03 0.610D-02 0.110D-01 Coeff-Com: 0.487D-01 0.223D+00 0.712D+00 Coeff: 0.269D-04-0.284D-03-0.803D-03-0.177D-03 0.610D-02 0.110D-01 Coeff: 0.487D-01 0.223D+00 0.712D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=2.18D-07 DE=-5.89D-10 OVMax= 3.53D-07 SCF Done: E(RB+HF-LYP) = -1122.53246850 A.U. after 9 cycles Convg = 0.7108D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054724571D+02 PE=-5.322097682081D+03 EE= 2.175705072483D+03 Leave Link 502 at Sat May 24 05:40:48 2008, MaxMem= 62914560 cpu: 452.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 05:41:15 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 05:41:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 05:43:56 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56830927D+00 1.40887316D-01-1.92015636D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011482 0.000007412 0.000020200 2 6 -0.000000641 0.000002442 -0.000003184 3 6 -0.000008713 -0.000007684 0.000008849 4 6 -0.000002088 -0.000000918 -0.000026063 5 6 0.000043095 -0.000004638 0.000029474 6 7 -0.000066221 -0.000049804 -0.000007684 7 1 -0.000006632 0.000000870 -0.000000676 8 1 -0.000008010 0.000008194 -0.000001786 9 1 -0.000010236 0.000002340 -0.000008147 10 1 -0.000000207 -0.000001599 0.000004543 11 1 -0.000002114 0.000005636 0.000006630 12 47 -0.000036790 0.000030744 -0.000045120 13 47 0.000026179 0.000045775 0.000018547 14 47 0.000060168 -0.000043573 0.000058405 15 47 -0.000028385 0.000037360 0.000003845 16 47 0.000018272 -0.000038121 -0.000014943 17 47 0.000010838 0.000005564 -0.000042891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066221 RMS 0.000025913 Leave Link 716 at Sat May 24 05:43:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069962 RMS 0.000018349 Search for a local minimum. Step number 51 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 Trust test= 1.37D+00 RLast= 6.81D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00035 0.00173 0.00249 0.00366 0.00579 Eigenvalues --- 0.01344 0.01674 0.01991 0.02014 0.02024 Eigenvalues --- 0.02054 0.02102 0.02105 0.02139 0.02339 Eigenvalues --- 0.02665 0.03402 0.04500 0.05570 0.06169 Eigenvalues --- 0.06924 0.08212 0.09203 0.11990 0.15972 Eigenvalues --- 0.15992 0.16003 0.16019 0.16426 0.17832 Eigenvalues --- 0.20602 0.22020 0.22132 0.24930 0.35285 Eigenvalues --- 0.35400 0.35406 0.35407 0.35424 0.41011 Eigenvalues --- 0.41971 0.44485 0.45776 0.51227 0.52346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.97468759D-07. Quartic linear search produced a step of 0.07428. Iteration 1 RMS(Cart)= 0.00473238 RMS(Int)= 0.00012029 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00011843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64799 0.00000 -0.00001 0.00000 0.00000 2.64799 R2 2.58487 0.00000 0.00001 0.00006 0.00008 2.58494 R3 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R4 2.66136 0.00000 0.00000 0.00002 0.00002 2.66138 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66148 0.00000 0.00000 -0.00001 -0.00002 2.66146 R7 2.05176 0.00000 0.00000 0.00000 -0.00001 2.05175 R8 2.64783 -0.00003 0.00000 -0.00006 -0.00007 2.64776 R9 2.05005 0.00000 0.00000 0.00001 0.00001 2.05006 R10 2.58477 0.00004 0.00001 0.00004 0.00004 2.58482 R11 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 R12 4.14992 0.00002 -0.00010 -0.00038 -0.00048 4.14945 R13 5.37738 -0.00006 0.00003 -0.00080 -0.00071 5.37667 R14 5.78750 0.00002 0.00101 -0.00252 -0.00155 5.78596 R15 5.54633 0.00003 -0.00034 -0.00087 -0.00121 5.54512 R16 5.19734 -0.00001 -0.00006 -0.00057 -0.00068 5.19666 R17 5.58311 0.00004 -0.00008 0.00025 0.00023 5.58334 R18 5.32683 0.00003 0.00000 0.00048 0.00052 5.32735 R19 5.31131 0.00001 -0.00012 -0.00013 -0.00024 5.31106 R20 9.58072 0.00002 0.00039 0.00211 0.00247 9.58319 R21 5.12474 -0.00002 -0.00006 -0.00055 -0.00064 5.12410 A1 2.12845 0.00000 0.00001 -0.00002 -0.00002 2.12843 A2 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A3 2.04771 0.00000 -0.00001 0.00002 0.00002 2.04773 A4 2.07875 0.00001 0.00000 0.00004 0.00005 2.07880 A5 2.08808 -0.00001 0.00000 -0.00003 -0.00003 2.08804 A6 2.11636 0.00000 0.00000 -0.00001 -0.00002 2.11634 A7 2.07594 0.00000 0.00000 -0.00003 -0.00003 2.07590 A8 2.10360 0.00000 0.00000 0.00004 0.00005 2.10365 A9 2.10364 0.00000 0.00000 -0.00001 -0.00002 2.10363 A10 2.07866 0.00000 0.00001 0.00000 0.00000 2.07867 A11 2.11628 0.00000 0.00000 0.00003 0.00003 2.11631 A12 2.08824 0.00000 0.00000 -0.00003 -0.00003 2.08821 A13 2.12861 0.00001 0.00000 0.00006 0.00007 2.12868 A14 2.10724 0.00000 0.00001 0.00000 0.00001 2.10724 A15 2.04734 0.00000 -0.00001 -0.00006 -0.00008 2.04726 A16 2.07596 -0.00001 -0.00001 -0.00006 -0.00007 2.07589 A17 2.10048 0.00006 -0.00009 0.00004 0.00002 2.10050 A18 2.10597 -0.00005 0.00010 0.00002 0.00004 2.10601 A19 2.58898 -0.00001 0.00016 0.00301 0.00326 2.59224 A20 2.43624 -0.00001 -0.00023 -0.00183 -0.00214 2.43411 A21 1.06118 0.00003 0.00000 0.00011 0.00010 1.06128 A22 0.97983 0.00002 -0.00009 0.00019 0.00008 0.97991 A23 2.06875 0.00002 0.00022 0.00015 0.00044 2.06919 A24 2.35833 -0.00002 -0.00030 -0.00316 -0.00351 2.35482 A25 2.80931 0.00002 0.00052 -0.00222 -0.00170 2.80761 A26 1.39115 0.00000 -0.00026 -0.00175 -0.00202 1.38913 A27 1.54423 0.00001 -0.00001 -0.00076 -0.00075 1.54347 A28 3.83526 -0.00001 0.00054 -0.00260 -0.00211 3.83315 A29 3.77918 -0.00007 0.00148 -0.01235 -0.00981 3.76937 A30 2.97766 0.00003 0.00037 0.00238 0.00276 2.98042 A31 3.57276 -0.00003 -0.00061 -0.00694 -0.00752 3.56524 D1 0.00064 0.00000 0.00001 0.00005 0.00007 0.00071 D2 3.13932 0.00000 0.00001 0.00003 0.00005 3.13937 D3 -3.13799 0.00000 0.00001 0.00007 0.00007 -3.13791 D4 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D5 0.00015 0.00000 -0.00001 -0.00009 -0.00010 0.00005 D6 -3.09938 0.00000 -0.00002 0.00007 0.00005 -3.09933 D7 3.13887 0.00000 0.00000 -0.00010 -0.00010 3.13877 D8 0.03935 0.00000 -0.00002 0.00006 0.00005 0.03939 D9 -0.00102 0.00000 -0.00001 0.00003 0.00002 -0.00100 D10 3.13871 0.00000 0.00000 -0.00009 -0.00010 3.13861 D11 -3.13965 0.00000 0.00000 0.00005 0.00004 -3.13961 D12 0.00008 0.00000 0.00000 -0.00007 -0.00008 0.00000 D13 0.00064 0.00000 0.00000 -0.00007 -0.00008 0.00057 D14 3.13932 0.00000 0.00000 -0.00016 -0.00016 3.13916 D15 -3.13909 0.00000 -0.00001 0.00005 0.00004 -3.13904 D16 -0.00041 0.00000 -0.00001 -0.00003 -0.00004 -0.00046 D17 0.00015 0.00000 0.00001 0.00003 0.00005 0.00020 D18 3.13841 0.00000 0.00001 -0.00014 -0.00014 3.13828 D19 -3.13857 0.00000 0.00001 0.00012 0.00013 -3.13844 D20 -0.00031 0.00000 0.00000 -0.00006 -0.00005 -0.00036 D21 -0.00055 0.00000 0.00000 0.00005 0.00004 -0.00051 D22 3.09884 0.00000 0.00001 -0.00012 -0.00011 3.09873 D23 -3.13892 0.00000 0.00000 0.00022 0.00022 -3.13870 D24 -0.03953 0.00001 0.00001 0.00005 0.00007 -0.03946 D25 0.08851 -0.00001 -0.00255 0.00670 0.00418 0.09269 D26 -1.90490 -0.00001 -0.00181 0.00435 0.00257 -1.90233 D27 -3.01029 -0.00001 -0.00256 0.00687 0.00434 -3.00595 D28 1.27949 -0.00001 -0.00182 0.00452 0.00273 1.28221 D29 2.64845 0.00001 0.00075 0.00055 0.00135 2.64980 D30 -2.54033 -0.00002 -0.00002 0.00380 0.00386 -2.53647 D31 0.22747 -0.00001 0.00054 0.00097 0.00156 0.22903 D32 1.68800 0.00000 0.00038 0.00061 0.00100 1.68900 D33 -1.16096 0.00000 0.00017 -0.00578 -0.00563 -1.16660 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016355 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-3.874766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 05:44:00 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431967 -0.446394 -0.895632 2 6 0 0.671817 -0.671234 0.466513 3 6 0 1.854021 -0.170844 1.045681 4 6 0 2.761238 0.540402 0.236586 5 6 0 2.461561 0.729917 -1.118939 6 7 0 1.312968 0.244733 -1.681324 7 1 0 2.061847 -0.329239 2.099509 8 1 0 -0.471563 -0.817059 -1.367842 9 1 0 -0.053711 -1.222617 1.055086 10 1 0 3.681993 0.944143 0.644125 11 1 0 3.139913 1.276264 -1.765616 12 47 0 0.847553 0.635114 -3.791418 13 47 0 -1.015440 0.472472 -5.935720 14 47 0 1.754119 -0.254311 -6.577392 15 47 0 0.856900 2.486569 -5.935447 16 47 0 3.147393 -0.893227 -8.943396 17 47 0 3.388126 -2.530568 -6.795444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401257 0.000000 3 C 2.422160 1.408343 0.000000 4 C 2.771495 2.426233 1.408385 0.000000 5 C 2.356443 2.771294 2.421994 1.401132 0.000000 6 N 1.367893 2.421420 2.811049 2.421422 1.367826 7 H 3.411906 2.171593 1.085742 2.171614 3.411743 8 H 1.084778 2.166436 3.413360 3.855890 3.325403 9 H 2.154927 1.084819 2.178475 3.420835 3.855564 10 H 3.855789 3.420840 2.178515 1.084844 2.154935 11 H 3.325266 3.855729 3.413360 2.166495 1.084826 12 Ag 3.118966 4.457287 5.006003 4.460490 3.123484 13 Ag 5.323701 6.718891 7.575462 7.236385 5.946192 14 Ag 5.836727 7.138754 7.624184 6.933697 5.591412 15 Ag 5.846587 7.140804 7.536063 6.745966 5.372105 16 Ag 8.505275 9.732633 10.098332 9.299273 8.020417 17 Ag 6.920292 7.973173 8.330968 7.698915 6.611505 6 7 8 9 10 6 N 0.000000 7 H 3.896789 0.000000 8 H 2.100053 4.321881 0.000000 9 H 3.392473 2.522801 2.491919 0.000000 10 H 3.392517 2.522800 4.939825 4.338113 0.000000 11 H 2.099736 4.321928 4.193207 4.939636 2.492189 12 Ag 2.195792 6.091593 3.118107 5.268021 5.272911 13 Ag 4.855228 8.641605 4.777468 7.257384 8.098316 14 Ag 4.941168 8.682680 5.692957 7.903202 7.569894 15 Ag 4.830258 8.598907 5.791528 7.965854 7.324684 16 Ag 7.576130 11.110456 8.395931 10.503581 9.776619 17 Ag 6.177605 9.258783 6.876931 8.671091 8.216274 11 12 13 14 15 11 H 0.000000 12 Ag 3.125678 0.000000 13 Ag 5.941617 2.845212 0.000000 14 Ag 5.236056 3.061796 2.934351 0.000000 15 Ag 4.905556 2.832814 2.749954 2.954576 0.000000 16 Ag 7.498485 5.845337 5.314172 2.819113 5.071207 17 Ag 6.312904 5.049776 5.398961 2.810494 5.684925 16 17 16 Ag 0.000000 17 Ag 2.711556 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2018629 0.0977398 0.0765169 Leave Link 202 at Sat May 24 05:44:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.2004304921 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 05:44:08 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 05:44:25 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 05:44:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 05:44:27 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53244903160 DIIS: error= 3.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53244903160 IErMin= 1 ErrMin= 3.12D-04 ErrMax= 3.12D-04 EMaxC= 1.00D-01 BMatC= 6.50D-06 BMatP= 6.50D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=8.91D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 E= -1122.53246862525 Delta-E= -0.000019593654 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246862525 IErMin= 2 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 6.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-01 0.109D+01 Coeff: -0.915D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=1.08D-04 DE=-1.96D-05 OVMax= 1.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 1.09D+00 E= -1122.53246889943 Delta-E= -0.000000274183 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246889943 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 9.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.471D+00 0.573D+00 Coeff: -0.440D-01 0.471D+00 0.573D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=5.36D-05 DE=-2.74D-07 OVMax= 9.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.10D+00 7.64D-01 E= -1122.53246892973 Delta-E= -0.000000030299 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246892973 IErMin= 4 ErrMin= 9.45D-06 ErrMax= 9.45D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-02 0.818D-01 0.365D+00 0.562D+00 Coeff: -0.938D-02 0.818D-01 0.365D+00 0.562D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=2.49D-05 DE=-3.03D-08 OVMax= 4.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.10D+00 7.93D-01 7.22D-01 E= -1122.53246894088 Delta-E= -0.000000011149 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246894088 IErMin= 5 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.161D-01 0.183D+00 0.339D+00 0.465D+00 Coeff: -0.263D-02 0.161D-01 0.183D+00 0.339D+00 0.465D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.16D-05 DE=-1.11D-08 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.10D+00 8.08D-01 7.11D-01 6.96D-01 E= -1122.53246894302 Delta-E= -0.000000002139 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246894302 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.799D-02 0.340D-01 0.819D-01 0.273D+00 0.619D+00 Coeff: 0.355D-03-0.799D-02 0.340D-01 0.819D-01 0.273D+00 0.619D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=2.83D-06 DE=-2.14D-09 OVMax= 5.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 1.10D+00 8.13D-01 7.18D-01 7.15D-01 CP: 7.37D-01 E= -1122.53246894311 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53246894311 IErMin= 7 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03-0.631D-02 0.219D-02 0.163D-01 0.118D+00 0.361D+00 Coeff-Com: 0.509D+00 Coeff: 0.456D-03-0.631D-02 0.219D-02 0.163D-01 0.118D+00 0.361D+00 Coeff: 0.509D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=9.76D-07 DE=-8.73D-11 OVMax= 2.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.10D+00 8.14D-01 7.21D-01 7.30D-01 CP: 7.47D-01 6.01D-01 E= -1122.53246894246 Delta-E= 0.000000000643 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53246894311 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.306D-02-0.187D-02 0.281D-02 0.478D-01 0.160D+00 Coeff-Com: 0.290D+00 0.504D+00 Coeff: 0.239D-03-0.306D-02-0.187D-02 0.281D-02 0.478D-01 0.160D+00 Coeff: 0.290D+00 0.504D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=2.79D-07 DE= 6.43D-10 OVMax= 6.39D-07 SCF Done: E(RB+HF-LYP) = -1122.53246894 A.U. after 8 cycles Convg = 0.8957D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054156020D+02 PE=-5.322386396881D+03 EE= 2.175848081844D+03 Leave Link 502 at Sat May 24 05:51:14 2008, MaxMem= 62914560 cpu: 400.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 05:51:41 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 05:51:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 05:54:22 2008, MaxMem= 62914560 cpu: 159.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.56960480D+00 1.43400899D-01-1.91990356D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037641 0.000015171 0.000010569 2 6 -0.000001252 -0.000001692 0.000005205 3 6 -0.000021736 -0.000004581 0.000001909 4 6 0.000009178 0.000000847 -0.000007104 5 6 0.000022868 0.000010404 -0.000021252 6 7 -0.000088445 -0.000065418 0.000064570 7 1 -0.000009450 -0.000004770 0.000000614 8 1 -0.000004797 0.000007939 -0.000002929 9 1 -0.000011708 0.000003607 -0.000006575 10 1 -0.000002275 -0.000007635 0.000005256 11 1 0.000006513 0.000001077 0.000006482 12 47 -0.000004709 0.000037613 -0.000052678 13 47 -0.000019743 0.000028002 0.000021382 14 47 0.000074866 -0.000048878 0.000024105 15 47 -0.000015911 0.000063177 -0.000005732 16 47 0.000010985 -0.000019389 -0.000023642 17 47 0.000017976 -0.000015474 -0.000020178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088445 RMS 0.000028379 Leave Link 716 at Sat May 24 05:54:23 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073397 RMS 0.000020048 Search for a local minimum. Step number 52 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 Trust test= 1.15D+00 RLast= 1.77D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00033 0.00181 0.00202 0.00309 0.00563 Eigenvalues --- 0.01364 0.01622 0.01982 0.02011 0.02021 Eigenvalues --- 0.02038 0.02062 0.02103 0.02126 0.02355 Eigenvalues --- 0.02676 0.03369 0.03878 0.05566 0.06204 Eigenvalues --- 0.06935 0.08177 0.09138 0.12022 0.15923 Eigenvalues --- 0.15992 0.16003 0.16019 0.16428 0.17722 Eigenvalues --- 0.20473 0.22073 0.22248 0.24970 0.35285 Eigenvalues --- 0.35400 0.35406 0.35411 0.35425 0.41171 Eigenvalues --- 0.41994 0.44479 0.45780 0.51153 0.52499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.26062403D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00356138 RMS(Int)= 0.00008037 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00007830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64799 0.00000 0.00000 0.00000 0.00001 2.64800 R2 2.58494 -0.00002 0.00000 0.00002 0.00002 2.58496 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66138 -0.00001 0.00000 -0.00002 -0.00001 2.66137 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66146 0.00001 0.00000 0.00003 0.00003 2.66149 R7 2.05175 0.00000 0.00000 -0.00001 -0.00001 2.05175 R8 2.64776 0.00000 0.00000 -0.00006 -0.00007 2.64769 R9 2.05006 0.00000 0.00000 0.00001 0.00001 2.05006 R10 2.58482 0.00002 0.00000 0.00009 0.00009 2.58491 R11 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R12 4.14945 0.00005 0.00000 -0.00023 -0.00023 4.14921 R13 5.37667 -0.00004 0.00000 -0.00087 -0.00083 5.37584 R14 5.78596 0.00003 0.00000 0.00079 0.00076 5.78672 R15 5.54512 0.00005 0.00000 0.00064 0.00064 5.54576 R16 5.19666 0.00001 0.00000 -0.00077 -0.00080 5.19586 R17 5.58334 0.00005 0.00000 0.00053 0.00057 5.58391 R18 5.32735 0.00003 0.00000 0.00069 0.00072 5.32808 R19 5.31106 0.00002 0.00000 -0.00008 -0.00008 5.31099 R20 9.58319 0.00001 0.00000 0.00003 0.00001 9.58320 R21 5.12410 0.00000 0.00000 -0.00079 -0.00081 5.12329 A1 2.12843 0.00001 0.00000 0.00002 0.00001 2.12844 A2 2.10702 0.00000 0.00000 -0.00001 -0.00001 2.10702 A3 2.04773 0.00000 0.00000 -0.00001 0.00000 2.04772 A4 2.07880 0.00000 0.00000 0.00003 0.00003 2.07883 A5 2.08804 0.00000 0.00000 -0.00005 -0.00005 2.08799 A6 2.11634 0.00001 0.00000 0.00002 0.00001 2.11635 A7 2.07590 0.00000 0.00000 -0.00003 -0.00003 2.07587 A8 2.10365 0.00000 0.00000 0.00003 0.00003 2.10369 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07867 0.00000 0.00000 0.00002 0.00001 2.07868 A11 2.11631 0.00000 0.00000 0.00001 0.00001 2.11632 A12 2.08821 0.00000 0.00000 -0.00003 -0.00003 2.08818 A13 2.12868 -0.00001 0.00000 0.00003 0.00004 2.12872 A14 2.10724 0.00000 0.00000 0.00001 0.00001 2.10725 A15 2.04726 0.00001 0.00000 -0.00004 -0.00005 2.04721 A16 2.07589 0.00000 0.00000 -0.00006 -0.00006 2.07582 A17 2.10050 0.00007 0.00000 0.00043 0.00048 2.10098 A18 2.10601 -0.00007 0.00000 -0.00035 -0.00040 2.10561 A19 2.59224 -0.00002 0.00000 0.00284 0.00291 2.59514 A20 2.43411 0.00000 0.00000 -0.00278 -0.00283 2.43128 A21 1.06128 0.00005 0.00000 0.00032 0.00031 1.06158 A22 0.97991 0.00003 0.00000 0.00000 -0.00001 0.97990 A23 2.06919 0.00002 0.00000 0.00159 0.00165 2.07084 A24 2.35482 -0.00002 0.00000 -0.00396 -0.00398 2.35083 A25 2.80761 0.00002 0.00000 -0.00225 -0.00225 2.80536 A26 1.38913 0.00001 0.00000 -0.00139 -0.00139 1.38774 A27 1.54347 0.00002 0.00000 -0.00028 -0.00026 1.54321 A28 3.83315 -0.00001 0.00000 -0.00349 -0.00351 3.82964 A29 3.76937 -0.00005 0.00000 -0.01006 -0.00936 3.76001 A30 2.98042 0.00003 0.00000 0.00387 0.00389 2.98430 A31 3.56524 -0.00003 0.00000 -0.00532 -0.00531 3.55994 D1 0.00071 0.00000 0.00000 0.00003 0.00004 0.00075 D2 3.13937 0.00000 0.00000 0.00005 0.00006 3.13942 D3 -3.13791 0.00000 0.00000 0.00002 0.00002 -3.13790 D4 0.00074 0.00000 0.00000 0.00004 0.00003 0.00078 D5 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D6 -3.09933 0.00000 0.00000 -0.00035 -0.00035 -3.09968 D7 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D8 0.03939 0.00000 0.00000 -0.00033 -0.00033 0.03906 D9 -0.00100 0.00000 0.00000 -0.00003 -0.00003 -0.00104 D10 3.13861 0.00000 0.00000 0.00005 0.00005 3.13866 D11 -3.13961 0.00000 0.00000 -0.00005 -0.00005 -3.13966 D12 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 D13 0.00057 0.00000 0.00000 0.00001 0.00001 0.00057 D14 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D15 -3.13904 0.00000 0.00000 -0.00008 -0.00008 -3.13912 D16 -0.00046 0.00000 0.00000 -0.00007 -0.00008 -0.00053 D17 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D18 3.13828 0.00000 0.00000 -0.00005 -0.00005 3.13823 D19 -3.13844 0.00000 0.00000 0.00001 0.00002 -3.13842 D20 -0.00036 0.00000 0.00000 -0.00005 -0.00005 -0.00041 D21 -0.00051 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D22 3.09873 0.00001 0.00000 0.00034 0.00035 3.09908 D23 -3.13870 0.00000 0.00000 0.00004 0.00005 -3.13866 D24 -0.03946 0.00001 0.00000 0.00041 0.00041 -0.03905 D25 0.09269 0.00000 0.00000 0.00087 0.00089 0.09359 D26 -1.90233 -0.00001 0.00000 0.00124 0.00127 -1.90107 D27 -3.00595 -0.00001 0.00000 0.00052 0.00054 -3.00541 D28 1.28221 -0.00001 0.00000 0.00089 0.00091 1.28312 D29 2.64980 0.00000 0.00000 0.00322 0.00326 2.65305 D30 -2.53647 -0.00003 0.00000 0.00282 0.00287 -2.53360 D31 0.22903 -0.00002 0.00000 -0.00064 -0.00061 0.22842 D32 1.68900 0.00000 0.00000 0.00178 0.00178 1.69078 D33 -1.16660 0.00001 0.00000 -0.00636 -0.00637 -1.17297 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012040 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-3.933157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 05:54:27 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431586 -0.447605 -0.895361 2 6 0 0.673030 -0.673482 0.466333 3 6 0 1.855039 -0.172011 1.044944 4 6 0 2.760513 0.541322 0.235709 5 6 0 2.459343 0.731759 -1.119319 6 7 0 1.310884 0.245542 -1.681202 7 1 0 2.064096 -0.331216 2.098404 8 1 0 -0.471866 -0.819072 -1.367096 9 1 0 -0.051183 -1.226517 1.054978 10 1 0 3.681082 0.945962 0.642785 11 1 0 3.136312 1.279740 -1.766065 12 47 0 0.844162 0.637300 -3.790624 13 47 0 -1.014063 0.478843 -5.938789 14 47 0 1.755275 -0.255316 -6.574537 15 47 0 0.862819 2.488131 -5.935537 16 47 0 3.142101 -0.899315 -8.943406 17 47 0 3.391574 -2.529944 -6.791888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401260 0.000000 3 C 2.422180 1.408335 0.000000 4 C 2.771498 2.426216 1.408399 0.000000 5 C 2.356450 2.771265 2.421986 1.401096 0.000000 6 N 1.367904 2.421440 2.811108 2.421458 1.367874 7 H 3.411930 2.171604 1.085739 2.171624 3.411726 8 H 1.084779 2.166436 3.413372 3.855895 3.325426 9 H 2.154900 1.084820 2.178478 3.420832 3.855535 10 H 3.855795 3.420835 2.178539 1.084847 2.154888 11 H 3.325266 3.855702 3.413358 2.166468 1.084828 12 Ag 3.119260 4.457480 5.005954 4.460154 3.123076 13 Ag 5.327699 6.723075 7.578119 7.237110 5.946075 14 Ag 5.834566 7.135823 7.620589 6.929977 5.588330 15 Ag 5.848750 7.142532 7.535779 6.743559 5.369329 16 Ag 8.504231 9.730904 10.097159 9.299311 8.021402 17 Ag 6.918576 7.969863 8.326868 7.695325 6.609524 6 7 8 9 10 6 N 0.000000 7 H 3.896845 0.000000 8 H 2.100062 4.321897 0.000000 9 H 3.392472 2.522837 2.491872 0.000000 10 H 3.392543 2.522826 4.939833 4.338130 0.000000 11 H 2.099752 4.321914 4.193225 4.939609 2.492136 12 Ag 2.195670 6.091544 3.118724 5.268331 5.272429 13 Ag 4.856630 8.644520 4.783194 7.262794 8.098130 14 Ag 4.938934 8.678769 5.691697 7.900381 7.565814 15 Ag 4.830045 8.598604 5.795656 7.968771 7.320876 16 Ag 7.576520 11.108842 8.394502 10.501038 9.777045 17 Ag 6.176707 9.253858 6.876163 8.667457 8.212193 11 12 13 14 15 11 H 0.000000 12 Ag 3.124983 0.000000 13 Ag 5.939586 2.844771 0.000000 14 Ag 5.233074 3.062198 2.934689 0.000000 15 Ag 4.900355 2.833121 2.749533 2.954877 0.000000 16 Ag 7.500835 5.847466 5.310436 2.819496 5.071211 17 Ag 6.311715 5.052556 5.402797 2.810453 5.684101 16 17 16 Ag 0.000000 17 Ag 2.711128 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017794 0.0977835 0.0765016 Leave Link 202 at Sat May 24 05:54:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.2013928987 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 05:54:30 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 05:54:48 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 05:54:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 05:54:50 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53245987629 DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53245987629 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 3.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=5.44D-04 OVMax= 8.33D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 E= -1122.53246918350 Delta-E= -0.000009307204 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246918350 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-01 0.108D+01 Coeff: -0.768D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=8.96D-05 DE=-9.31D-06 OVMax= 1.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 1.09D+00 E= -1122.53246927073 Delta-E= -0.000000087232 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246927073 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.607D+00 0.444D+00 Coeff: -0.506D-01 0.607D+00 0.444D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=5.65D-05 DE=-8.72D-08 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.09D+00 7.00D-01 E= -1122.53246933061 Delta-E= -0.000000059881 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246933061 IErMin= 4 ErrMin= 8.54D-06 ErrMax= 8.54D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-02 0.729D-01 0.222D+00 0.713D+00 Coeff: -0.813D-02 0.729D-01 0.222D+00 0.713D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.54D-05 DE=-5.99D-08 OVMax= 3.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.10D+00 7.09D-01 8.06D-01 E= -1122.53246933498 Delta-E= -0.000000004373 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246933498 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.990D-02 0.975D-01 0.373D+00 0.522D+00 Coeff: -0.198D-02 0.990D-02 0.975D-01 0.373D+00 0.522D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=5.70D-06 DE=-4.37D-09 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.10D+00 7.27D-01 8.18D-01 6.92D-01 E= -1122.53246933584 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246933584 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.916D-02 0.209D-01 0.103D+00 0.329D+00 0.557D+00 Coeff: 0.355D-03-0.916D-02 0.209D-01 0.103D+00 0.329D+00 0.557D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=2.45D-06 DE=-8.51D-10 OVMax= 4.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.10D+00 7.32D-01 8.24D-01 6.87D-01 CP: 7.47D-01 E= -1122.53246933421 Delta-E= 0.000000001623 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53246933584 IErMin= 7 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.692D-02 0.397D-02 0.297D-01 0.158D+00 0.342D+00 Coeff-Com: 0.473D+00 Coeff: 0.419D-03-0.692D-02 0.397D-02 0.297D-01 0.158D+00 0.342D+00 Coeff: 0.473D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=9.68D-07 DE= 1.62D-09 OVMax= 1.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.10D+00 7.32D-01 8.26D-01 7.14D-01 CP: 7.36D-01 6.63D-01 E= -1122.53246933524 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1122.53246933584 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.287D-02-0.123D-02 0.116D-02 0.497D-01 0.124D+00 Coeff-Com: 0.282D+00 0.546D+00 Coeff: 0.205D-03-0.287D-02-0.123D-02 0.116D-02 0.497D-01 0.124D+00 Coeff: 0.282D+00 0.546D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.90D-07 DE=-1.03D-09 OVMax= 3.42D-07 SCF Done: E(RB+HF-LYP) = -1122.53246934 A.U. after 8 cycles Convg = 0.8113D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708053933105D+02 PE=-5.322388216337D+03 EE= 2.175848960793D+03 Leave Link 502 at Sat May 24 06:01:28 2008, MaxMem= 62914560 cpu: 396.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:01:56 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:01:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 06:04:36 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57274290D+00 1.45264540D-01-1.91986227D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040937 0.000021994 -0.000014873 2 6 -0.000006744 -0.000004738 0.000011348 3 6 -0.000013428 -0.000005532 -0.000010412 4 6 0.000012857 -0.000001934 0.000015218 5 6 -0.000008145 0.000010405 -0.000053435 6 7 -0.000066907 -0.000064225 0.000111632 7 1 -0.000012399 -0.000002704 0.000003028 8 1 -0.000004139 0.000009852 -0.000004124 9 1 -0.000011546 0.000006365 -0.000004437 10 1 -0.000004618 -0.000008938 0.000007967 11 1 0.000008312 -0.000000073 0.000008821 12 47 0.000020909 0.000038034 -0.000071468 13 47 -0.000042429 0.000003396 0.000019237 14 47 0.000069107 -0.000037709 -0.000004060 15 47 0.000000012 0.000067298 0.000004118 16 47 -0.000001866 0.000007007 -0.000033651 17 47 0.000020088 -0.000038498 0.000015091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111632 RMS 0.000031755 Leave Link 716 at Sat May 24 06:04:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066033 RMS 0.000017343 Search for a local minimum. Step number 53 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 Trust test= 9.99D-01 RLast= 1.60D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00033 0.00168 0.00194 0.00294 0.00546 Eigenvalues --- 0.01339 0.01481 0.01953 0.02002 0.02017 Eigenvalues --- 0.02028 0.02060 0.02103 0.02124 0.02358 Eigenvalues --- 0.02680 0.03261 0.03532 0.05522 0.06225 Eigenvalues --- 0.07034 0.08322 0.09052 0.12145 0.15243 Eigenvalues --- 0.15993 0.16005 0.16019 0.16198 0.16431 Eigenvalues --- 0.20554 0.22060 0.22210 0.25048 0.35286 Eigenvalues --- 0.35401 0.35406 0.35412 0.35424 0.41189 Eigenvalues --- 0.42015 0.44483 0.45815 0.51155 0.52912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97986206D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00223229 RMS(Int)= 0.00004759 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00004668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00000 0.00000 0.00001 0.00002 2.64802 R2 2.58496 -0.00004 0.00000 -0.00007 -0.00007 2.58490 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66137 -0.00001 0.00000 -0.00002 -0.00002 2.66135 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66149 0.00001 0.00000 0.00003 0.00002 2.66151 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64769 0.00002 0.00000 -0.00001 -0.00002 2.64767 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R10 2.58491 -0.00001 0.00000 0.00005 0.00005 2.58496 R11 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R12 4.14921 0.00006 0.00000 0.00016 0.00017 4.14938 R13 5.37584 -0.00002 0.00000 -0.00039 -0.00037 5.37547 R14 5.78672 0.00002 0.00000 0.00122 0.00120 5.78792 R15 5.54576 0.00005 0.00000 0.00162 0.00162 5.54738 R16 5.19586 0.00003 0.00000 -0.00028 -0.00029 5.19557 R17 5.58391 0.00004 0.00000 0.00115 0.00118 5.58508 R18 5.32808 0.00000 0.00000 0.00038 0.00040 5.32847 R19 5.31099 0.00002 0.00000 0.00004 0.00005 5.31103 R20 9.58320 0.00001 0.00000 0.00014 0.00013 9.58333 R21 5.12329 0.00003 0.00000 -0.00020 -0.00021 5.12308 A1 2.12844 0.00001 0.00000 0.00001 0.00001 2.12844 A2 2.10702 0.00000 0.00000 0.00001 0.00001 2.10703 A3 2.04772 0.00000 0.00000 -0.00002 -0.00001 2.04771 A4 2.07883 -0.00001 0.00000 0.00000 0.00000 2.07884 A5 2.08799 0.00000 0.00000 -0.00003 -0.00003 2.08797 A6 2.11635 0.00000 0.00000 0.00003 0.00002 2.11638 A7 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A8 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07868 -0.00001 0.00000 -0.00001 -0.00001 2.07867 A11 2.11632 0.00000 0.00000 -0.00001 -0.00001 2.11632 A12 2.08818 0.00001 0.00000 0.00002 0.00002 2.08819 A13 2.12872 -0.00001 0.00000 -0.00001 0.00000 2.12872 A14 2.10725 0.00000 0.00000 -0.00002 -0.00002 2.10723 A15 2.04721 0.00001 0.00000 0.00003 0.00002 2.04723 A16 2.07582 0.00001 0.00000 0.00000 0.00000 2.07583 A17 2.10098 0.00005 0.00000 0.00064 0.00067 2.10165 A18 2.10561 -0.00007 0.00000 -0.00063 -0.00066 2.10495 A19 2.59514 -0.00002 0.00000 0.00099 0.00103 2.59617 A20 2.43128 0.00001 0.00000 -0.00157 -0.00160 2.42968 A21 1.06158 0.00002 0.00000 0.00017 0.00017 1.06175 A22 0.97990 0.00001 0.00000 -0.00013 -0.00014 0.97977 A23 2.07084 0.00001 0.00000 0.00104 0.00107 2.07191 A24 2.35083 -0.00002 0.00000 -0.00199 -0.00200 2.34883 A25 2.80536 0.00002 0.00000 -0.00158 -0.00158 2.80379 A26 1.38774 0.00000 0.00000 -0.00048 -0.00048 1.38726 A27 1.54321 0.00001 0.00000 -0.00006 -0.00006 1.54316 A28 3.82964 0.00000 0.00000 -0.00249 -0.00250 3.82714 A29 3.76001 -0.00002 0.00000 -0.00585 -0.00543 3.75458 A30 2.98430 0.00003 0.00000 0.00225 0.00226 2.98657 A31 3.55994 -0.00002 0.00000 -0.00168 -0.00167 3.55826 D1 0.00075 0.00000 0.00000 0.00000 0.00001 0.00075 D2 3.13942 0.00000 0.00000 -0.00006 -0.00006 3.13936 D3 -3.13790 0.00000 0.00000 0.00009 0.00009 -3.13781 D4 0.00078 0.00000 0.00000 0.00002 0.00002 0.00080 D5 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D6 -3.09968 0.00000 0.00000 -0.00031 -0.00031 -3.09999 D7 3.13878 0.00000 0.00000 -0.00015 -0.00014 3.13864 D8 0.03906 0.00000 0.00000 -0.00039 -0.00039 0.03867 D9 -0.00104 0.00000 0.00000 0.00004 0.00004 -0.00100 D10 3.13866 0.00000 0.00000 -0.00004 -0.00004 3.13862 D11 -3.13966 0.00000 0.00000 0.00010 0.00010 -3.13956 D12 0.00004 0.00000 0.00000 0.00003 0.00003 0.00006 D13 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00055 D14 3.13917 0.00000 0.00000 -0.00009 -0.00009 3.13907 D15 -3.13912 0.00000 0.00000 0.00006 0.00006 -3.13907 D16 -0.00053 0.00000 0.00000 -0.00002 -0.00002 -0.00055 D17 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00018 D18 3.13823 0.00000 0.00000 -0.00011 -0.00011 3.13812 D19 -3.13842 0.00000 0.00000 0.00003 0.00003 -3.13839 D20 -0.00041 0.00000 0.00000 -0.00004 -0.00004 -0.00045 D21 -0.00053 0.00000 0.00000 0.00008 0.00008 -0.00045 D22 3.09908 0.00000 0.00000 0.00036 0.00036 3.09943 D23 -3.13866 0.00000 0.00000 0.00015 0.00015 -3.13851 D24 -0.03905 0.00000 0.00000 0.00042 0.00043 -0.03863 D25 0.09359 0.00000 0.00000 0.00087 0.00089 0.09447 D26 -1.90107 0.00000 0.00000 0.00188 0.00189 -1.89917 D27 -3.00541 0.00000 0.00000 0.00061 0.00062 -3.00479 D28 1.28312 0.00000 0.00000 0.00162 0.00163 1.28475 D29 2.65305 -0.00001 0.00000 0.00205 0.00207 2.65513 D30 -2.53360 -0.00003 0.00000 0.00067 0.00070 -2.53290 D31 0.22842 -0.00002 0.00000 -0.00169 -0.00166 0.22676 D32 1.69078 0.00000 0.00000 0.00093 0.00094 1.69172 D33 -1.17297 0.00000 0.00000 -0.00364 -0.00365 -1.17662 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008022 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-1.969853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:04:41 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431342 -0.448411 -0.895114 2 6 0 0.673809 -0.675019 0.466288 3 6 0 1.855686 -0.172855 1.044545 4 6 0 2.760004 0.541932 0.235279 5 6 0 2.457836 0.733046 -1.119421 6 7 0 1.309502 0.246080 -1.680979 7 1 0 2.065502 -0.332572 2.097776 8 1 0 -0.472080 -0.820315 -1.366561 9 1 0 -0.049583 -1.229090 1.054967 10 1 0 3.680395 0.947216 0.642120 11 1 0 3.133856 1.282230 -1.766143 12 47 0 0.842669 0.639101 -3.790233 13 47 0 -1.013539 0.483088 -5.940065 14 47 0 1.755879 -0.256409 -6.573227 15 47 0 0.866559 2.489152 -5.936065 16 47 0 3.139037 -0.903130 -8.943748 17 47 0 3.393829 -2.529925 -6.790092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401270 0.000000 3 C 2.422181 1.408326 0.000000 4 C 2.771504 2.426220 1.408412 0.000000 5 C 2.356445 2.771258 2.421980 1.401085 0.000000 6 N 1.367869 2.421422 2.811104 2.421473 1.367902 7 H 3.411933 2.171597 1.085739 2.171632 3.411718 8 H 1.084780 2.166451 3.413375 3.855902 3.325420 9 H 2.154893 1.084820 2.178483 3.420846 3.855527 10 H 3.855802 3.420837 2.178548 1.084848 2.154889 11 H 3.325265 3.855698 3.413350 2.166448 1.084830 12 Ag 3.119869 4.457959 5.006052 4.459861 3.122632 13 Ag 5.329812 6.725304 7.579412 7.237262 5.945716 14 Ag 5.833715 7.134486 7.618884 6.928302 5.587107 15 Ag 5.850630 7.144176 7.536151 6.742572 5.368066 16 Ag 8.504051 9.730271 10.096845 9.299806 8.022543 17 Ag 6.918077 7.968327 8.324854 7.693755 6.609052 6 7 8 9 10 6 N 0.000000 7 H 3.896841 0.000000 8 H 2.100022 4.321903 0.000000 9 H 3.392439 2.522852 2.491866 0.000000 10 H 3.392568 2.522830 4.939840 4.338143 0.000000 11 H 2.099792 4.321902 4.193225 4.939603 2.492122 12 Ag 2.195757 6.091644 3.119719 5.268986 5.271943 13 Ag 4.857211 8.645963 4.786332 7.265758 8.097752 14 Ag 4.938202 8.676864 5.691323 7.899060 7.563975 15 Ag 4.830458 8.598965 5.798698 7.971146 7.319000 16 Ag 7.577314 11.108252 8.394092 10.499897 9.777817 17 Ag 6.176864 9.251325 6.876242 8.665691 8.210384 11 12 13 14 15 11 H 0.000000 12 Ag 3.124115 0.000000 13 Ag 5.938108 2.844578 0.000000 14 Ag 5.232044 3.062833 2.935545 0.000000 15 Ag 4.897504 2.833347 2.749377 2.955498 0.000000 16 Ag 7.502921 5.848974 5.309200 2.819706 5.071281 17 Ag 6.311907 5.054730 5.406079 2.810478 5.683977 16 17 16 Ag 0.000000 17 Ag 2.711018 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017038 0.0977954 0.0764810 Leave Link 202 at Sat May 24 06:04:43 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.1182775754 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:04:45 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:05:03 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:05:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:05:05 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246548364 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246548364 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.51D-04 OVMax= 5.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 E= -1122.53246943751 Delta-E= -0.000003953867 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246943751 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=6.89D-05 DE=-3.95D-06 OVMax= 1.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.08D+00 E= -1122.53246946872 Delta-E= -0.000000031214 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246946872 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.620D+00 0.433D+00 Coeff: -0.525D-01 0.620D+00 0.433D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.46D-05 DE=-3.12D-08 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 1.00D+00 1.09D+00 6.75D-01 E= -1122.53246950363 Delta-E= -0.000000034906 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246950363 IErMin= 4 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.106D+00 0.206D+00 0.699D+00 Coeff: -0.110D-01 0.106D+00 0.206D+00 0.699D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.12D-05 DE=-3.49D-08 OVMax= 2.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.09D+00 6.82D-01 7.77D-01 E= -1122.53246950619 Delta-E= -0.000000002562 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246950619 IErMin= 5 ErrMin= 9.29D-07 ErrMax= 9.29D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.859D-02 0.721D-01 0.343D+00 0.578D+00 Coeff: -0.184D-02 0.859D-02 0.721D-01 0.343D+00 0.578D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.51D-06 DE=-2.56D-09 OVMax= 6.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.09D+00 6.94D-01 8.11D-01 7.28D-01 E= -1122.53246950619 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246950619 IErMin= 6 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.921D-02 0.134D-01 0.922D-01 0.289D+00 0.614D+00 Coeff: 0.404D-03-0.921D-02 0.134D-01 0.922D-01 0.289D+00 0.614D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=7.37D-07 DE=-2.73D-12 OVMax= 1.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.09D+00 6.99D-01 8.16D-01 7.37D-01 CP: 7.54D-01 E= -1122.53246950503 Delta-E= 0.000000001158 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53246950619 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.536D-02-0.313D-03 0.120D-01 0.903D-01 0.303D+00 Coeff-Com: 0.600D+00 Coeff: 0.362D-03-0.536D-02-0.313D-03 0.120D-01 0.903D-01 0.303D+00 Coeff: 0.600D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=4.23D-07 DE= 1.16D-09 OVMax= 5.62D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 7.50D-09 CP: 1.00D+00 1.09D+00 7.00D-01 8.17D-01 7.43D-01 CP: 7.71D-01 7.31D-01 E= -1122.53246950656 Delta-E= -0.000000001527 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53246950656 IErMin= 8 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.273D-02-0.121D-02 0.846D-03 0.360D-01 0.145D+00 Coeff-Com: 0.389D+00 0.433D+00 Coeff: 0.199D-03-0.273D-02-0.121D-02 0.846D-03 0.360D-01 0.145D+00 Coeff: 0.389D+00 0.433D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=1.96D-07 DE=-1.53D-09 OVMax= 3.07D-07 SCF Done: E(RB+HF-LYP) = -1122.53246951 A.U. after 8 cycles Convg = 0.4173D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708054630702D+02 PE=-5.322223892414D+03 EE= 2.175767682262D+03 Leave Link 502 at Sat May 24 06:11:40 2008, MaxMem= 62914560 cpu: 393.2 (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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:12:07 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:12:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 06:14:55 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57512743D+00 1.46252793D-01-1.91992937D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021243 0.000015923 -0.000023553 2 6 -0.000009712 -0.000002266 0.000009401 3 6 -0.000010356 -0.000000862 -0.000009667 4 6 0.000007092 -0.000002013 0.000020358 5 6 -0.000018827 0.000002492 -0.000044017 6 7 -0.000027396 -0.000031740 0.000095311 7 1 -0.000011402 -0.000004241 0.000002915 8 1 -0.000002070 0.000006669 -0.000004676 9 1 -0.000009640 0.000005240 -0.000003414 10 1 -0.000004273 -0.000010043 0.000007566 11 1 0.000008567 -0.000004059 0.000007073 12 47 0.000022235 0.000026037 -0.000071693 13 47 -0.000031456 -0.000009013 0.000016105 14 47 0.000050222 -0.000014716 -0.000009579 15 47 0.000008284 0.000049274 0.000010284 16 47 -0.000009936 0.000016752 -0.000031339 17 47 0.000017425 -0.000043433 0.000028927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095311 RMS 0.000025590 Leave Link 716 at Sat May 24 06:14:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050030 RMS 0.000012711 Search for a local minimum. Step number 54 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 Trust test= 8.70D-01 RLast= 9.58D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00033 0.00156 0.00206 0.00282 0.00541 Eigenvalues --- 0.01269 0.01351 0.01918 0.02000 0.02015 Eigenvalues --- 0.02028 0.02059 0.02104 0.02123 0.02363 Eigenvalues --- 0.02586 0.03159 0.03498 0.05513 0.06196 Eigenvalues --- 0.06992 0.08747 0.08888 0.11200 0.14121 Eigenvalues --- 0.15997 0.16005 0.16021 0.16047 0.16430 Eigenvalues --- 0.20531 0.22067 0.22123 0.25026 0.35286 Eigenvalues --- 0.35401 0.35406 0.35411 0.35424 0.41153 Eigenvalues --- 0.41989 0.44493 0.45827 0.51227 0.52795 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14626848D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00145976 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64802 0.00001 0.00000 0.00002 0.00002 2.64804 R2 2.58490 -0.00003 0.00000 -0.00008 -0.00008 2.58482 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66135 0.00000 0.00000 -0.00002 -0.00001 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66151 0.00000 0.00000 0.00002 0.00002 2.66153 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64767 0.00002 0.00000 0.00001 0.00001 2.64767 R9 2.05007 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58496 -0.00002 0.00000 0.00001 0.00001 2.58497 R11 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R12 4.14938 0.00005 0.00000 0.00033 0.00033 4.14971 R13 5.37547 -0.00002 0.00000 -0.00042 -0.00041 5.37507 R14 5.78792 0.00000 0.00000 0.00066 0.00065 5.78856 R15 5.54738 0.00003 0.00000 0.00126 0.00126 5.54864 R16 5.19557 0.00002 0.00000 0.00006 0.00005 5.19562 R17 5.58508 0.00003 0.00000 0.00145 0.00146 5.58654 R18 5.32847 -0.00001 0.00000 0.00001 0.00002 5.32849 R19 5.31103 0.00002 0.00000 0.00014 0.00014 5.31117 R20 9.58333 0.00001 0.00000 0.00152 0.00151 9.58485 R21 5.12308 0.00004 0.00000 0.00020 0.00019 5.12327 A1 2.12844 0.00000 0.00000 0.00000 0.00000 2.12844 A2 2.10703 0.00000 0.00000 0.00000 0.00001 2.10703 A3 2.04771 0.00000 0.00000 -0.00001 0.00000 2.04771 A4 2.07884 -0.00001 0.00000 -0.00002 -0.00002 2.07882 A5 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A6 2.11638 0.00000 0.00000 0.00002 0.00002 2.11639 A7 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A8 2.10369 0.00000 0.00000 -0.00001 -0.00001 2.10368 A9 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10361 A10 2.07867 -0.00001 0.00000 -0.00002 -0.00002 2.07865 A11 2.11632 0.00000 0.00000 -0.00001 -0.00001 2.11630 A12 2.08819 0.00001 0.00000 0.00003 0.00003 2.08822 A13 2.12872 -0.00001 0.00000 -0.00003 -0.00002 2.12870 A14 2.10723 0.00000 0.00000 -0.00002 -0.00002 2.10721 A15 2.04723 0.00001 0.00000 0.00005 0.00005 2.04728 A16 2.07583 0.00001 0.00000 0.00004 0.00004 2.07586 A17 2.10165 0.00002 0.00000 0.00050 0.00052 2.10216 A18 2.10495 -0.00003 0.00000 -0.00052 -0.00054 2.10441 A19 2.59617 -0.00002 0.00000 0.00021 0.00023 2.59640 A20 2.42968 0.00001 0.00000 -0.00072 -0.00074 2.42894 A21 1.06175 0.00000 0.00000 0.00008 0.00008 1.06183 A22 0.97977 0.00000 0.00000 -0.00016 -0.00016 0.97961 A23 2.07191 0.00001 0.00000 0.00038 0.00040 2.07231 A24 2.34883 -0.00002 0.00000 -0.00105 -0.00106 2.34776 A25 2.80379 0.00001 0.00000 -0.00061 -0.00060 2.80318 A26 1.38726 -0.00001 0.00000 -0.00049 -0.00049 1.38677 A27 1.54316 0.00001 0.00000 -0.00009 -0.00009 1.54307 A28 3.82714 0.00001 0.00000 -0.00102 -0.00103 3.82611 A29 3.75458 0.00001 0.00000 -0.00280 -0.00256 3.75202 A30 2.98657 0.00003 0.00000 0.00127 0.00128 2.98785 A31 3.55826 -0.00001 0.00000 -0.00142 -0.00141 3.55685 D1 0.00075 0.00000 0.00000 -0.00003 -0.00003 0.00073 D2 3.13936 0.00000 0.00000 -0.00003 -0.00003 3.13934 D3 -3.13781 0.00000 0.00000 0.00001 0.00001 -3.13780 D4 0.00080 0.00000 0.00000 0.00002 0.00002 0.00081 D5 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D6 -3.09999 0.00000 0.00000 -0.00029 -0.00030 -3.10028 D7 3.13864 0.00000 0.00000 -0.00003 -0.00003 3.13860 D8 0.03867 0.00000 0.00000 -0.00034 -0.00034 0.03834 D9 -0.00100 0.00000 0.00000 0.00003 0.00003 -0.00097 D10 3.13862 0.00000 0.00000 0.00004 0.00004 3.13866 D11 -3.13956 0.00000 0.00000 0.00003 0.00003 -3.13953 D12 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D13 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D14 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 D15 -3.13907 0.00000 0.00000 -0.00002 -0.00003 -3.13909 D16 -0.00055 0.00000 0.00000 0.00000 -0.00001 -0.00055 D17 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D18 3.13812 0.00000 0.00000 -0.00002 -0.00002 3.13810 D19 -3.13839 0.00000 0.00000 -0.00003 -0.00003 -3.13842 D20 -0.00045 0.00000 0.00000 -0.00004 -0.00004 -0.00049 D21 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D22 3.09943 0.00000 0.00000 0.00034 0.00034 3.09977 D23 -3.13851 0.00000 0.00000 0.00002 0.00002 -3.13849 D24 -0.03863 0.00000 0.00000 0.00035 0.00035 -0.03828 D25 0.09447 0.00000 0.00000 0.00105 0.00106 0.09553 D26 -1.89917 0.00001 0.00000 0.00168 0.00168 -1.89749 D27 -3.00479 0.00000 0.00000 0.00073 0.00073 -3.00405 D28 1.28475 0.00000 0.00000 0.00136 0.00136 1.28611 D29 2.65513 -0.00001 0.00000 0.00081 0.00082 2.65594 D30 -2.53290 -0.00002 0.00000 0.00001 0.00003 -2.53287 D31 0.22676 -0.00001 0.00000 -0.00087 -0.00086 0.22590 D32 1.69172 0.00001 0.00000 0.00031 0.00032 1.69204 D33 -1.17662 -0.00001 0.00000 -0.00186 -0.00186 -1.17848 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005231 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-1.099650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:15:00 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431354 -0.449035 -0.895105 2 6 0 0.674356 -0.676150 0.466130 3 6 0 1.856013 -0.173391 1.044300 4 6 0 2.759572 0.542517 0.235160 5 6 0 2.456872 0.734096 -1.119359 6 7 0 1.308744 0.246513 -1.680821 7 1 0 2.066253 -0.333514 2.097387 8 1 0 -0.471921 -0.821362 -1.366499 9 1 0 -0.048464 -1.231059 1.054721 10 1 0 3.679767 0.948273 0.641972 11 1 0 3.132295 1.284151 -1.765968 12 47 0 0.842251 0.640349 -3.790181 13 47 0 -1.013105 0.485718 -5.940564 14 47 0 1.756435 -0.256851 -6.572687 15 47 0 0.868697 2.490223 -5.936259 16 47 0 3.137110 -0.905898 -8.944030 17 47 0 3.394473 -2.530460 -6.788869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401282 0.000000 3 C 2.422174 1.408319 0.000000 4 C 2.771511 2.426236 1.408421 0.000000 5 C 2.356441 2.771269 2.421979 1.401089 0.000000 6 N 1.367827 2.421395 2.811069 2.421467 1.367909 7 H 3.411927 2.171583 1.085740 2.171638 3.411719 8 H 1.084779 2.166464 3.413371 3.855908 3.325411 9 H 2.154903 1.084819 2.178487 3.420865 3.855537 10 H 3.855808 3.420842 2.178548 1.084847 2.154908 11 H 3.325270 3.855711 3.413346 2.166438 1.084832 12 Ag 3.120426 4.458424 5.006206 4.459715 3.122352 13 Ag 5.330749 6.726306 7.579880 7.237118 5.945288 14 Ag 5.833328 7.133839 7.618096 6.927630 5.586714 15 Ag 5.851815 7.145227 7.536434 6.742060 5.367384 16 Ag 8.503825 9.729802 10.096758 9.300428 8.023576 17 Ag 6.917287 7.966964 8.323531 7.693066 6.609066 6 7 8 9 10 6 N 0.000000 7 H 3.896807 0.000000 8 H 2.099982 4.321901 0.000000 9 H 3.392406 2.522849 2.491881 0.000000 10 H 3.392578 2.522823 4.939846 4.338151 0.000000 11 H 2.099829 4.321897 4.193225 4.939615 2.492131 12 Ag 2.195933 6.091802 3.120558 5.269593 5.271651 13 Ag 4.857325 8.646516 4.787839 7.267177 8.097332 14 Ag 4.938032 8.675947 5.691102 7.898360 7.563256 15 Ag 4.830800 8.599250 5.800565 7.972636 7.317981 16 Ag 7.577940 11.107981 8.393523 10.498982 9.778745 17 Ag 6.176893 9.249664 6.875472 8.663957 8.209773 11 12 13 14 15 11 H 0.000000 12 Ag 3.123496 0.000000 13 Ag 5.937094 2.844363 0.000000 14 Ag 5.231848 3.063175 2.936212 0.000000 15 Ag 4.895898 2.833440 2.749406 2.956271 0.000000 16 Ag 7.504726 5.849736 5.308642 2.819715 5.072082 17 Ag 6.312648 5.055690 5.407744 2.810552 5.684518 16 17 16 Ag 0.000000 17 Ag 2.711118 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2016459 0.0978003 0.0764671 Leave Link 202 at Sat May 24 06:15:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0450467069 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:15:06 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:15:23 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:15:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:15:25 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246768376 DIIS: error= 8.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246768376 IErMin= 1 ErrMin= 8.40D-05 ErrMax= 8.40D-05 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.69D-04 OVMax= 4.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1122.53246956103 Delta-E= -0.000001877265 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246956103 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-01 0.108D+01 Coeff: -0.800D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=4.38D-05 DE=-1.88D-06 OVMax= 8.25D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.08D+00 E= -1122.53246957926 Delta-E= -0.000000018235 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246957926 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.599D+00 0.454D+00 Coeff: -0.534D-01 0.599D+00 0.454D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=2.82D-05 DE=-1.82D-08 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 1.09D+00 6.94D-01 E= -1122.53246959303 Delta-E= -0.000000013773 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246959303 IErMin= 4 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 8.91D-10 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.119D+00 0.230D+00 0.664D+00 Coeff: -0.125D-01 0.119D+00 0.230D+00 0.664D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=8.55D-06 DE=-1.38D-08 OVMax= 1.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.09D+00 7.10D-01 7.43D-01 E= -1122.53246959395 Delta-E= -0.000000000913 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246959395 IErMin= 5 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 8.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.144D-01 0.868D-01 0.357D+00 0.544D+00 Coeff: -0.244D-02 0.144D-01 0.868D-01 0.357D+00 0.544D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=2.10D-06 DE=-9.13D-10 OVMax= 4.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.09D+00 7.16D-01 7.79D-01 7.30D-01 E= -1122.53246959397 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53246959397 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.708D-02 0.181D-01 0.102D+00 0.275D+00 0.611D+00 Coeff: 0.207D-03-0.708D-02 0.181D-01 0.102D+00 0.275D+00 0.611D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=1.09D-06 DE=-2.55D-11 OVMax= 1.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.09D+00 7.21D-01 7.87D-01 7.40D-01 CP: 7.17D-01 E= -1122.53246959269 Delta-E= 0.000000001284 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53246959397 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.652D-02 0.859D-03 0.214D-01 0.113D+00 0.401D+00 Coeff-Com: 0.470D+00 Coeff: 0.439D-03-0.652D-02 0.859D-03 0.214D-01 0.113D+00 0.401D+00 Coeff: 0.470D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=4.98D-07 DE= 1.28D-09 OVMax= 8.21D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 1.09D+00 7.23D-01 7.87D-01 7.42D-01 CP: 7.57D-01 6.51D-01 E= -1122.53246959310 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1122.53246959397 IErMin= 8 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.316D-02-0.153D-02 0.136D-02 0.381D-01 0.175D+00 Coeff-Com: 0.291D+00 0.498D+00 Coeff: 0.240D-03-0.316D-02-0.153D-02 0.136D-02 0.381D-01 0.175D+00 Coeff: 0.291D+00 0.498D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=1.45D-07 DE=-4.16D-10 OVMax= 2.02D-07 SCF Done: E(RB+HF-LYP) = -1122.53246959 A.U. after 8 cycles Convg = 0.3840D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055414382D+02 PE=-5.322079310593D+03 EE= 2.175696252855D+03 Leave Link 502 at Sat May 24 06:21:59 2008, MaxMem= 62914560 cpu: 392.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:22:26 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:22:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 06:25:07 2008, MaxMem= 62914560 cpu: 158.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57650670D+00 1.46532347D-01-1.91999701D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000132 0.000008460 -0.000018809 2 6 -0.000008914 0.000000126 0.000002444 3 6 -0.000006055 -0.000000311 -0.000005063 4 6 0.000000793 -0.000005505 0.000016488 5 6 -0.000018295 -0.000002669 -0.000017995 6 7 0.000004344 -0.000007441 0.000049274 7 1 -0.000011263 -0.000002629 0.000002628 8 1 -0.000001539 0.000005987 -0.000005139 9 1 -0.000009236 0.000004935 -0.000002848 10 1 -0.000003879 -0.000008158 0.000007007 11 1 0.000006171 -0.000005403 0.000005120 12 47 0.000020958 0.000015268 -0.000051259 13 47 -0.000016729 -0.000011117 0.000009135 14 47 0.000030472 0.000004568 -0.000004385 15 47 0.000011025 0.000024943 0.000010667 16 47 -0.000011098 0.000014609 -0.000024162 17 47 0.000013378 -0.000035663 0.000026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051259 RMS 0.000016148 Leave Link 716 at Sat May 24 06:25:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031830 RMS 0.000009140 Search for a local minimum. Step number 55 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 Trust test= 7.87D-01 RLast= 5.73D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00033 0.00146 0.00206 0.00271 0.00532 Eigenvalues --- 0.01156 0.01354 0.01874 0.01998 0.02014 Eigenvalues --- 0.02029 0.02059 0.02104 0.02125 0.02373 Eigenvalues --- 0.02468 0.02968 0.03603 0.05592 0.05964 Eigenvalues --- 0.06480 0.07592 0.08804 0.10725 0.15510 Eigenvalues --- 0.15995 0.16005 0.16017 0.16305 0.16431 Eigenvalues --- 0.20224 0.22078 0.22192 0.24920 0.35285 Eigenvalues --- 0.35401 0.35406 0.35409 0.35425 0.41222 Eigenvalues --- 0.41961 0.44496 0.45791 0.51304 0.52282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54990460D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00127018 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.00001 0.00000 0.00002 0.00002 2.64806 R2 2.58482 -0.00001 0.00000 -0.00007 -0.00007 2.58475 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66134 0.00000 0.00000 -0.00001 -0.00001 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66153 0.00000 0.00000 0.00001 0.00001 2.66154 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64767 0.00001 0.00000 0.00002 0.00002 2.64769 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58497 -0.00002 0.00000 -0.00001 -0.00001 2.58496 R11 2.05003 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.14971 0.00003 0.00000 0.00035 0.00035 4.15006 R13 5.37507 -0.00001 0.00000 -0.00045 -0.00045 5.37462 R14 5.78856 -0.00001 0.00000 0.00036 0.00035 5.78891 R15 5.54864 0.00001 0.00000 0.00083 0.00083 5.54947 R16 5.19562 0.00001 0.00000 0.00024 0.00024 5.19586 R17 5.58654 0.00001 0.00000 0.00149 0.00149 5.58804 R18 5.32849 -0.00001 0.00000 -0.00015 -0.00014 5.32834 R19 5.31117 0.00002 0.00000 0.00018 0.00018 5.31135 R20 9.58485 0.00001 0.00000 0.00235 0.00235 9.58719 R21 5.12327 0.00003 0.00000 0.00042 0.00041 5.12368 A1 2.12844 0.00000 0.00000 0.00000 0.00000 2.12844 A2 2.10703 0.00000 0.00000 0.00001 0.00001 2.10704 A3 2.04771 0.00000 0.00000 -0.00001 -0.00001 2.04770 A4 2.07882 0.00000 0.00000 -0.00002 -0.00002 2.07880 A5 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A6 2.11639 0.00000 0.00000 0.00001 0.00001 2.11640 A7 2.07589 0.00000 0.00000 0.00002 0.00002 2.07591 A8 2.10368 0.00000 0.00000 -0.00002 -0.00002 2.10366 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07865 0.00000 0.00000 -0.00002 -0.00002 2.07864 A11 2.11630 0.00000 0.00000 -0.00001 -0.00001 2.11629 A12 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A13 2.12870 0.00000 0.00000 -0.00002 -0.00002 2.12867 A14 2.10721 0.00000 0.00000 -0.00002 -0.00002 2.10719 A15 2.04728 0.00000 0.00000 0.00004 0.00004 2.04732 A16 2.07586 0.00001 0.00000 0.00004 0.00004 2.07590 A17 2.10216 0.00000 0.00000 0.00033 0.00034 2.10251 A18 2.10441 0.00000 0.00000 -0.00037 -0.00037 2.10403 A19 2.59640 -0.00002 0.00000 -0.00022 -0.00021 2.59619 A20 2.42894 0.00001 0.00000 -0.00016 -0.00016 2.42878 A21 1.06183 -0.00001 0.00000 0.00002 0.00002 1.06185 A22 0.97961 -0.00001 0.00000 -0.00017 -0.00017 0.97944 A23 2.07231 0.00001 0.00000 0.00006 0.00007 2.07238 A24 2.34776 -0.00002 0.00000 -0.00073 -0.00073 2.34703 A25 2.80318 0.00001 0.00000 -0.00005 -0.00005 2.80313 A26 1.38677 -0.00001 0.00000 -0.00062 -0.00062 1.38616 A27 1.54307 0.00000 0.00000 -0.00014 -0.00014 1.54293 A28 3.82611 0.00001 0.00000 -0.00017 -0.00017 3.82594 A29 3.75202 0.00002 0.00000 -0.00114 -0.00104 3.75099 A30 2.98785 0.00003 0.00000 0.00089 0.00089 2.98874 A31 3.55685 0.00000 0.00000 -0.00154 -0.00154 3.55532 D1 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00071 D2 3.13934 0.00000 0.00000 -0.00005 -0.00004 3.13929 D3 -3.13780 0.00000 0.00000 0.00004 0.00004 -3.13776 D4 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D5 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D6 -3.10028 0.00000 0.00000 -0.00016 -0.00016 -3.10045 D7 3.13860 0.00000 0.00000 -0.00007 -0.00007 3.13853 D8 0.03834 0.00000 0.00000 -0.00021 -0.00021 0.03812 D9 -0.00097 0.00000 0.00000 0.00002 0.00002 -0.00095 D10 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D11 -3.13953 0.00000 0.00000 0.00005 0.00005 -3.13948 D12 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D13 0.00054 0.00000 0.00000 0.00001 0.00001 0.00054 D14 3.13908 0.00000 0.00000 -0.00002 -0.00002 3.13906 D15 -3.13909 0.00000 0.00000 0.00003 0.00003 -3.13907 D16 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D17 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D18 3.13810 0.00000 0.00000 -0.00004 -0.00004 3.13807 D19 -3.13842 0.00000 0.00000 -0.00001 -0.00001 -3.13843 D20 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D21 -0.00044 0.00000 0.00000 0.00005 0.00005 -0.00039 D22 3.09977 0.00000 0.00000 0.00021 0.00021 3.09998 D23 -3.13849 0.00000 0.00000 0.00004 0.00004 -3.13844 D24 -0.03828 0.00000 0.00000 0.00020 0.00020 -0.03807 D25 0.09553 0.00000 0.00000 0.00135 0.00136 0.09689 D26 -1.89749 0.00001 0.00000 0.00168 0.00168 -1.89581 D27 -3.00405 0.00000 0.00000 0.00120 0.00120 -3.00285 D28 1.28611 0.00001 0.00000 0.00152 0.00153 1.28764 D29 2.65594 -0.00001 0.00000 0.00000 0.00000 2.65595 D30 -2.53287 -0.00001 0.00000 -0.00032 -0.00031 -2.53318 D31 0.22590 0.00000 0.00000 -0.00037 -0.00036 0.22554 D32 1.69204 0.00001 0.00000 0.00009 0.00009 1.69212 D33 -1.17848 -0.00001 0.00000 -0.00105 -0.00105 -1.17953 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004518 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-7.942287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:25:12 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431719 -0.449725 -0.895346 2 6 0 0.674795 -0.677159 0.465834 3 6 0 1.856018 -0.173683 1.044256 4 6 0 2.759071 0.543254 0.235456 5 6 0 2.456291 0.735117 -1.119015 6 7 0 1.308596 0.246795 -1.680708 7 1 0 2.066303 -0.334030 2.097301 8 1 0 -0.471243 -0.822549 -1.366947 9 1 0 -0.047644 -1.232824 1.054177 10 1 0 3.678902 0.949589 0.642509 11 1 0 3.131311 1.285987 -1.765353 12 47 0 0.842709 0.641184 -3.790290 13 47 0 -1.012515 0.487529 -5.940543 14 47 0 1.756980 -0.256940 -6.572674 15 47 0 0.870264 2.491289 -5.936130 16 47 0 3.135129 -0.908288 -8.944763 17 47 0 3.394017 -2.531426 -6.788436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401293 0.000000 3 C 2.422165 1.408314 0.000000 4 C 2.771514 2.426250 1.408425 0.000000 5 C 2.356431 2.771281 2.421980 1.401099 0.000000 6 N 1.367790 2.421371 2.811033 2.421456 1.367904 7 H 3.411918 2.171571 1.085742 2.171641 3.411724 8 H 1.084779 2.166478 3.413366 3.855910 3.325394 9 H 2.154918 1.084818 2.178487 3.420878 3.855547 10 H 3.855810 3.420845 2.178543 1.084845 2.154935 11 H 3.325268 3.855724 3.413344 2.166438 1.084833 12 Ag 3.120848 4.458790 5.006360 4.459671 3.122207 13 Ag 5.330879 6.726453 7.579782 7.236776 5.944833 14 Ag 5.833141 7.133603 7.618029 6.927851 5.587092 15 Ag 5.852469 7.145797 7.536550 6.741729 5.366956 16 Ag 8.503636 9.729645 10.097340 9.301872 8.025206 17 Ag 6.916444 7.965985 8.323188 7.693626 6.609990 6 7 8 9 10 6 N 0.000000 7 H 3.896772 0.000000 8 H 2.099945 4.321899 0.000000 9 H 3.392383 2.522838 2.491908 0.000000 10 H 3.392581 2.522811 4.939847 4.338150 0.000000 11 H 2.099851 4.321897 4.193214 4.939627 2.492151 12 Ag 2.196116 6.091958 3.121149 5.270056 5.271509 13 Ag 4.857129 8.646445 4.788220 7.267510 8.096880 14 Ag 4.938230 8.675834 5.690736 7.897966 7.563620 15 Ag 4.830994 8.599358 5.801603 7.973454 7.317361 16 Ag 7.578716 11.108526 8.392649 10.498294 9.780755 17 Ag 6.177085 9.249200 6.874085 8.662447 8.210820 11 12 13 14 15 11 H 0.000000 12 Ag 3.123113 0.000000 13 Ag 5.936416 2.844126 0.000000 14 Ag 5.232565 3.063361 2.936652 0.000000 15 Ag 4.894943 2.833421 2.749532 2.957061 0.000000 16 Ag 7.507249 5.850184 5.308164 2.819638 5.073323 17 Ag 6.314509 5.056037 5.408377 2.810647 5.685369 16 17 16 Ag 0.000000 17 Ag 2.711337 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2016255 0.0977939 0.0764554 Leave Link 202 at Sat May 24 06:25:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9802971984 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:25:15 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:25:32 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:25:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:25:34 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246813448 DIIS: error= 9.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246813448 IErMin= 1 ErrMin= 9.02D-05 ErrMax= 9.02D-05 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.52D-04 OVMax= 4.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 E= -1122.53246965078 Delta-E= -0.000001516307 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246965078 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-01 0.109D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.15D-05 DE=-1.52D-06 OVMax= 5.08D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.08D+00 E= -1122.53246967136 Delta-E= -0.000000020574 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246967136 IErMin= 3 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 8.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.495D+00 0.551D+00 Coeff: -0.462D-01 0.495D+00 0.551D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=1.33D-05 DE=-2.06D-08 OVMax= 2.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.09D+00 8.00D-01 E= -1122.53246967492 Delta-E= -0.000000003561 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246967492 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.971D-01 0.316D+00 0.597D+00 Coeff: -0.107D-01 0.971D-01 0.316D+00 0.597D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=7.20D-06 DE=-3.56D-09 OVMax= 1.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.09D+00 8.15D-01 7.20D-01 E= -1122.53246967690 Delta-E= -0.000000001983 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246967690 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.171D-01 0.149D+00 0.371D+00 0.466D+00 Coeff: -0.270D-02 0.171D-01 0.149D+00 0.371D+00 0.466D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=2.93D-06 DE=-1.98D-09 OVMax= 4.96D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 1.09D+00 8.22D-01 7.39D-01 6.98D-01 E= -1122.53246967590 Delta-E= 0.000000001007 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53246967690 IErMin= 6 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.643D-02 0.322D-01 0.108D+00 0.261D+00 0.605D+00 Coeff: 0.175D-03-0.643D-02 0.322D-01 0.108D+00 0.261D+00 0.605D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.08D-06 DE= 1.01D-09 OVMax= 1.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.09D+00 8.26D-01 7.53D-01 7.12D-01 CP: 7.07D-01 E= -1122.53246967447 Delta-E= 0.000000001428 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1122.53246967690 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.637D-02-0.778D-04 0.171D-01 0.103D+00 0.385D+00 Coeff-Com: 0.501D+00 Coeff: 0.465D-03-0.637D-02-0.778D-04 0.171D-01 0.103D+00 0.385D+00 Coeff: 0.501D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.88D-07 DE= 1.43D-09 OVMax= 6.72D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 6.01D-09 CP: 1.00D+00 1.09D+00 8.28D-01 7.50D-01 7.19D-01 CP: 7.44D-01 6.19D-01 E= -1122.53246967579 Delta-E= -0.000000001325 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1122.53246967690 IErMin= 8 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.309D-02-0.207D-02 0.266D-02 0.404D-01 0.172D+00 Coeff-Com: 0.277D+00 0.513D+00 Coeff: 0.243D-03-0.309D-02-0.207D-02 0.266D-02 0.404D-01 0.172D+00 Coeff: 0.277D+00 0.513D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=7.67D-08 DE=-1.32D-09 OVMax= 1.68D-07 SCF Done: E(RB+HF-LYP) = -1122.53246968 A.U. after 8 cycles Convg = 0.2806D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056215880D+02 PE=-5.321951581237D+03 EE= 2.175633192775D+03 Leave Link 502 at Sat May 24 06:32:06 2008, MaxMem= 62914560 cpu: 389.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:32:33 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:32:33 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 Sat May 24 06:35:14 2008, MaxMem= 62914560 cpu: 159.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57714148D+00 1.46407357D-01-1.92008645D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018145 -0.000000529 -0.000009719 2 6 -0.000009060 0.000004220 -0.000004889 3 6 -0.000003503 0.000000037 0.000000624 4 6 -0.000006251 -0.000004582 0.000009750 5 6 -0.000009232 -0.000008054 0.000008061 6 7 0.000022718 0.000014371 0.000003193 7 1 -0.000010183 -0.000002476 0.000001639 8 1 -0.000000857 0.000003846 -0.000005258 9 1 -0.000008931 0.000003791 -0.000003240 10 1 -0.000002615 -0.000007016 0.000005595 11 1 0.000004904 -0.000006986 0.000003482 12 47 0.000020273 0.000005991 -0.000023455 13 47 -0.000003464 -0.000007265 0.000000271 14 47 0.000013483 0.000018995 0.000004050 15 47 0.000010793 0.000000443 0.000006622 16 47 -0.000008897 0.000006158 -0.000012883 17 47 0.000008966 -0.000020945 0.000016158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023455 RMS 0.000009843 Leave Link 716 at Sat May 24 06:35:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025264 RMS 0.000007900 Search for a local minimum. Step number 56 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 Trust test= 1.04D+00 RLast= 4.97D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00032 0.00142 0.00188 0.00262 0.00521 Eigenvalues --- 0.01101 0.01362 0.01826 0.01996 0.02013 Eigenvalues --- 0.02030 0.02055 0.02104 0.02126 0.02283 Eigenvalues --- 0.02381 0.02842 0.03518 0.04800 0.05875 Eigenvalues --- 0.06279 0.07158 0.08740 0.11087 0.15806 Eigenvalues --- 0.15987 0.16006 0.16018 0.16429 0.17595 Eigenvalues --- 0.19817 0.22062 0.22456 0.24943 0.35285 Eigenvalues --- 0.35401 0.35406 0.35409 0.35426 0.41369 Eigenvalues --- 0.42020 0.44483 0.45771 0.51169 0.52598 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25226191D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00152451 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 0.00000 0.00000 0.00001 0.00001 2.64807 R2 2.58475 0.00001 0.00000 -0.00004 -0.00004 2.58471 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66133 0.00000 0.00000 0.00000 0.00000 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66154 0.00000 0.00000 0.00000 0.00000 2.66154 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64769 0.00000 0.00000 0.00002 0.00002 2.64772 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58496 -0.00001 0.00000 -0.00002 -0.00002 2.58494 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15006 0.00000 0.00000 0.00027 0.00027 4.15033 R13 5.37462 0.00000 0.00000 -0.00042 -0.00042 5.37420 R14 5.78891 -0.00001 0.00000 0.00015 0.00015 5.78906 R15 5.54947 0.00000 0.00000 0.00036 0.00036 5.54983 R16 5.19586 0.00000 0.00000 0.00030 0.00030 5.19616 R17 5.58804 0.00000 0.00000 0.00120 0.00120 5.58923 R18 5.32834 -0.00001 0.00000 -0.00024 -0.00024 5.32811 R19 5.31135 0.00001 0.00000 0.00019 0.00019 5.31154 R20 9.58719 0.00000 0.00000 0.00249 0.00249 9.58968 R21 5.12368 0.00002 0.00000 0.00050 0.00050 5.12418 A1 2.12844 0.00000 0.00000 0.00000 0.00000 2.12844 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A4 2.07880 0.00000 0.00000 -0.00002 -0.00002 2.07878 A5 2.08798 0.00000 0.00000 0.00002 0.00002 2.08799 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11641 A7 2.07591 0.00000 0.00000 0.00002 0.00002 2.07593 A8 2.10366 0.00000 0.00000 -0.00001 -0.00001 2.10365 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07864 0.00000 0.00000 -0.00001 -0.00001 2.07863 A11 2.11629 0.00000 0.00000 -0.00001 -0.00001 2.11628 A12 2.08825 0.00000 0.00000 0.00002 0.00002 2.08827 A13 2.12867 0.00000 0.00000 -0.00002 -0.00002 2.12866 A14 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A15 2.04732 0.00000 0.00000 0.00003 0.00003 2.04735 A16 2.07590 0.00000 0.00000 0.00003 0.00003 2.07594 A17 2.10251 -0.00002 0.00000 0.00010 0.00010 2.10261 A18 2.10403 0.00002 0.00000 -0.00013 -0.00013 2.10390 A19 2.59619 -0.00001 0.00000 -0.00042 -0.00042 2.59577 A20 2.42878 0.00001 0.00000 0.00016 0.00016 2.42894 A21 1.06185 -0.00002 0.00000 -0.00001 -0.00001 1.06184 A22 0.97944 -0.00001 0.00000 -0.00015 -0.00015 0.97929 A23 2.07238 0.00001 0.00000 -0.00006 -0.00006 2.07231 A24 2.34703 -0.00002 0.00000 -0.00076 -0.00076 2.34627 A25 2.80313 0.00001 0.00000 0.00022 0.00022 2.80335 A26 1.38616 -0.00001 0.00000 -0.00077 -0.00077 1.38539 A27 1.54293 0.00000 0.00000 -0.00019 -0.00019 1.54274 A28 3.82594 0.00001 0.00000 0.00026 0.00026 3.82619 A29 3.75099 0.00003 0.00000 -0.00035 -0.00036 3.75063 A30 2.98874 0.00002 0.00000 0.00084 0.00084 2.98957 A31 3.55532 0.00000 0.00000 -0.00185 -0.00185 3.55346 D1 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00069 D2 3.13929 0.00000 0.00000 -0.00002 -0.00002 3.13928 D3 -3.13776 0.00000 0.00000 -0.00001 -0.00001 -3.13777 D4 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00082 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 -3.10045 0.00000 0.00000 -0.00002 -0.00002 -3.10047 D7 3.13853 0.00000 0.00000 0.00001 0.00001 3.13855 D8 0.03812 0.00000 0.00000 -0.00003 -0.00003 0.03809 D9 -0.00095 0.00000 0.00000 0.00002 0.00002 -0.00093 D10 3.13866 0.00000 0.00000 0.00002 0.00002 3.13868 D11 -3.13948 0.00000 0.00000 0.00001 0.00001 -3.13947 D12 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D13 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D14 3.13906 0.00000 0.00000 0.00002 0.00002 3.13908 D15 -3.13907 0.00000 0.00000 -0.00001 -0.00001 -3.13908 D16 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D17 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D18 3.13807 0.00000 0.00000 0.00002 0.00002 3.13809 D19 -3.13843 0.00000 0.00000 -0.00002 -0.00002 -3.13845 D20 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D21 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D22 3.09998 0.00000 0.00000 0.00004 0.00004 3.10002 D23 -3.13844 0.00000 0.00000 -0.00003 -0.00003 -3.13847 D24 -0.03807 0.00000 0.00000 0.00002 0.00002 -0.03805 D25 0.09689 0.00000 0.00000 0.00169 0.00169 0.09857 D26 -1.89581 0.00001 0.00000 0.00189 0.00189 -1.89392 D27 -3.00285 0.00000 0.00000 0.00164 0.00164 -3.00122 D28 1.28764 0.00001 0.00000 0.00183 0.00183 1.28947 D29 2.65595 -0.00001 0.00000 -0.00036 -0.00036 2.65559 D30 -2.53318 -0.00001 0.00000 -0.00046 -0.00046 -2.53364 D31 0.22554 0.00000 0.00000 -0.00014 -0.00014 0.22540 D32 1.69212 0.00001 0.00000 0.00009 0.00009 1.69221 D33 -1.17953 -0.00002 0.00000 -0.00085 -0.00085 -1.18038 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005098 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-6.257741D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:35:18 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432463 -0.450528 -0.895879 2 6 0 0.675191 -0.678196 0.465330 3 6 0 1.855714 -0.173812 1.044387 4 6 0 2.758424 0.544253 0.236204 5 6 0 2.456001 0.736297 -1.118333 6 7 0 1.308992 0.247087 -1.680623 7 1 0 2.065728 -0.334335 2.097460 8 1 0 -0.469950 -0.824040 -1.367984 9 1 0 -0.046960 -1.234736 1.053199 10 1 0 3.677716 0.951285 0.643776 11 1 0 3.130777 1.288008 -1.764209 12 47 0 0.843792 0.641854 -3.790434 13 47 0 -1.011727 0.488993 -5.940193 14 47 0 1.757465 -0.256855 -6.572913 15 47 0 0.871789 2.492279 -5.935892 16 47 0 3.132431 -0.910775 -8.945994 17 47 0 3.392857 -2.532658 -6.788575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401298 0.000000 3 C 2.422157 1.408313 0.000000 4 C 2.771515 2.426261 1.408425 0.000000 5 C 2.356426 2.771292 2.421982 1.401111 0.000000 6 N 1.367769 2.421356 2.811003 2.421443 1.367891 7 H 3.411910 2.171563 1.085743 2.171640 3.411728 8 H 1.084779 2.166485 3.413363 3.855911 3.325382 9 H 2.154932 1.084817 2.178487 3.420886 3.855559 10 H 3.855811 3.420849 2.178537 1.084844 2.154955 11 H 3.325267 3.855737 3.413343 2.166442 1.084834 12 Ag 3.121048 4.458978 5.006475 4.459726 3.122221 13 Ag 5.330431 6.725976 7.579306 7.236365 5.944463 14 Ag 5.832826 7.133422 7.618386 6.928764 5.588090 15 Ag 5.852764 7.146062 7.536606 6.741585 5.366756 16 Ag 8.503294 9.729601 10.098556 9.304287 8.027620 17 Ag 6.915423 7.965166 8.323596 7.695285 6.611763 6 7 8 9 10 6 N 0.000000 7 H 3.896744 0.000000 8 H 2.099926 4.321895 0.000000 9 H 3.392372 2.522826 2.491931 0.000000 10 H 3.392577 2.522801 4.939847 4.338147 0.000000 11 H 2.099858 4.321900 4.193206 4.939639 2.492171 12 Ag 2.196259 6.092075 3.121382 5.270276 5.271536 13 Ag 4.856768 8.645951 4.787763 7.267019 8.096495 14 Ag 4.938582 8.676197 5.689847 7.897454 7.564890 15 Ag 4.831081 8.599418 5.802069 7.973840 7.317097 16 Ag 7.579657 11.109817 8.391121 10.497492 9.784083 17 Ag 6.177431 9.249623 6.871933 8.660852 8.213333 11 12 13 14 15 11 H 0.000000 12 Ag 3.123044 0.000000 13 Ag 5.936128 2.843903 0.000000 14 Ag 5.234140 3.063440 2.936843 0.000000 15 Ag 4.894511 2.833345 2.749692 2.957694 0.000000 16 Ag 7.510838 5.850498 5.307375 2.819514 5.074642 17 Ag 6.317470 5.056096 5.408372 2.810746 5.686197 16 17 16 Ag 0.000000 17 Ag 2.711602 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2016431 0.0977802 0.0764454 Leave Link 202 at Sat May 24 06:35:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9317784050 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:35:21 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:35:39 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:35:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:35:41 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246754171 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246754171 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 7.73D-07 BMatP= 7.73D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.88D-04 OVMax= 5.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1122.53246973536 Delta-E= -0.000002193650 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246973536 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 7.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-01 0.109D+01 Coeff: -0.907D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.72D-05 DE=-2.19D-06 OVMax= 6.20D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.09D+00 E= -1122.53246976355 Delta-E= -0.000000028196 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246976355 IErMin= 3 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.488D+00 0.557D+00 Coeff: -0.449D-01 0.488D+00 0.557D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=2.06D-05 DE=-2.82D-08 OVMax= 4.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 1.00D+00 1.09D+00 8.09D-01 E= -1122.53246976810 Delta-E= -0.000000004548 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246976810 IErMin= 4 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-02 0.757D-01 0.360D+00 0.573D+00 Coeff: -0.852D-02 0.757D-01 0.360D+00 0.573D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=7.89D-06 DE=-4.55D-09 OVMax= 1.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.09D+00 8.39D-01 6.47D-01 E= -1122.53246977010 Delta-E= -0.000000001998 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246977010 IErMin= 5 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 9.52D-11 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.119D-01 0.169D+00 0.323D+00 0.498D+00 Coeff: -0.207D-02 0.119D-01 0.169D+00 0.323D+00 0.498D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=2.58D-06 DE=-2.00D-09 OVMax= 4.13D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.10D+00 8.46D-01 6.65D-01 7.60D-01 E= -1122.53246976930 Delta-E= 0.000000000800 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53246977010 IErMin= 6 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 9.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.747D-02 0.308D-01 0.803D-01 0.292D+00 0.604D+00 Coeff: 0.336D-03-0.747D-02 0.308D-01 0.803D-01 0.292D+00 0.604D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.30D-06 DE= 8.00D-10 OVMax= 1.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 8.50D-01 6.78D-01 7.95D-01 CP: 6.72D-01 E= -1122.53246976808 Delta-E= 0.000000001217 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1122.53246977010 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.670D-02-0.153D-02 0.122D-01 0.133D+00 0.406D+00 Coeff-Com: 0.456D+00 Coeff: 0.501D-03-0.670D-02-0.153D-02 0.122D-01 0.133D+00 0.406D+00 Coeff: 0.456D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.35D-07 DE= 1.22D-09 OVMax= 7.57D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.52D-09 CP: 1.00D+00 1.10D+00 8.52D-01 6.75D-01 7.97D-01 CP: 7.13D-01 5.44D-01 E= -1122.53246976898 Delta-E= -0.000000000894 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1122.53246977010 IErMin= 8 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 6.54D-14 BMatP= 3.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.292D-02-0.220D-02 0.242D-02 0.517D-01 0.169D+00 Coeff-Com: 0.223D+00 0.559D+00 Coeff: 0.229D-03-0.292D-02-0.220D-02 0.242D-02 0.517D-01 0.169D+00 Coeff: 0.223D+00 0.559D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=5.73D-08 DE=-8.94D-10 OVMax= 1.10D-07 SCF Done: E(RB+HF-LYP) = -1122.53246977 A.U. after 8 cycles Convg = 0.2323D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056790694D+02 PE=-5.321855912947D+03 EE= 2.175585985703D+03 Leave Link 502 at Sat May 24 06:42:11 2008, MaxMem= 62914560 cpu: 388.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:42:38 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:42:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 06:45:18 2008, MaxMem= 62914560 cpu: 158.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57715562D+00 1.45917641D-01-1.92019021D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027752 -0.000005204 -0.000000429 2 6 -0.000007146 0.000005628 -0.000010086 3 6 -0.000002928 0.000000200 0.000005227 4 6 -0.000009464 -0.000006471 0.000002631 5 6 -0.000000168 -0.000008202 0.000026510 6 7 0.000027286 0.000021779 -0.000032231 7 1 -0.000009715 -0.000001578 0.000001033 8 1 -0.000001155 0.000003828 -0.000004947 9 1 -0.000009194 0.000003463 -0.000003612 10 1 -0.000001870 -0.000005485 0.000004694 11 1 0.000003390 -0.000006791 0.000002713 12 47 0.000022783 0.000000462 0.000002344 13 47 0.000005162 -0.000000359 -0.000008047 14 47 0.000001449 0.000026670 0.000011786 15 47 0.000008901 -0.000019114 0.000001118 16 47 -0.000004657 -0.000005060 -0.000000564 17 47 0.000005079 -0.000003766 0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032231 RMS 0.000011340 Leave Link 716 at Sat May 24 06:45:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030658 RMS 0.000008208 Search for a local minimum. Step number 57 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 Trust test= 1.49D+00 RLast= 5.28D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00030 0.00139 0.00191 0.00254 0.00504 Eigenvalues --- 0.00984 0.01361 0.01656 0.01980 0.02008 Eigenvalues --- 0.02030 0.02034 0.02088 0.02116 0.02130 Eigenvalues --- 0.02386 0.02798 0.03292 0.04172 0.06117 Eigenvalues --- 0.06613 0.07147 0.08740 0.11386 0.15655 Eigenvalues --- 0.15982 0.16006 0.16018 0.16422 0.17031 Eigenvalues --- 0.19997 0.22051 0.22550 0.25106 0.35286 Eigenvalues --- 0.35401 0.35406 0.35411 0.35426 0.41392 Eigenvalues --- 0.42118 0.44474 0.45807 0.51082 0.53443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.22955920D-08. Quartic linear search produced a step of 0.79720. Iteration 1 RMS(Cart)= 0.00131544 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64807 0.00000 0.00001 -0.00001 0.00000 2.64807 R2 2.58471 0.00002 -0.00003 0.00002 -0.00001 2.58470 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66133 0.00000 0.00000 0.00001 0.00000 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66154 0.00000 0.00000 -0.00001 -0.00001 2.66153 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64772 -0.00001 0.00002 0.00000 0.00002 2.64774 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58494 0.00000 -0.00002 -0.00001 -0.00003 2.58491 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15033 -0.00001 0.00022 -0.00005 0.00016 4.15049 R13 5.37420 0.00001 -0.00034 0.00001 -0.00034 5.37386 R14 5.78906 -0.00001 0.00012 0.00004 0.00017 5.78923 R15 5.54983 -0.00001 0.00029 -0.00023 0.00006 5.54989 R16 5.19616 -0.00001 0.00024 0.00005 0.00029 5.19646 R17 5.58923 -0.00001 0.00095 -0.00022 0.00073 5.58996 R18 5.32811 0.00000 -0.00019 -0.00008 -0.00027 5.32784 R19 5.31154 0.00000 0.00015 0.00001 0.00016 5.31170 R20 9.58968 0.00000 0.00199 -0.00020 0.00179 9.59147 R21 5.12418 0.00000 0.00040 0.00009 0.00050 5.12468 A1 2.12844 -0.00001 0.00000 0.00000 0.00000 2.12844 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A4 2.07878 0.00000 -0.00001 0.00000 -0.00001 2.07877 A5 2.08799 0.00000 0.00001 0.00000 0.00002 2.08801 A6 2.11641 0.00000 0.00000 -0.00001 0.00000 2.11640 A7 2.07593 0.00000 0.00001 0.00000 0.00001 2.07594 A8 2.10365 0.00000 -0.00001 0.00000 -0.00001 2.10364 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07863 0.00000 -0.00001 0.00000 0.00000 2.07862 A11 2.11628 0.00000 -0.00001 0.00000 0.00000 2.11628 A12 2.08827 0.00000 0.00002 -0.00001 0.00001 2.08828 A13 2.12866 0.00001 -0.00001 0.00001 -0.00001 2.12865 A14 2.10718 0.00000 -0.00001 0.00001 0.00000 2.10718 A15 2.04735 -0.00001 0.00002 -0.00001 0.00001 2.04736 A16 2.07594 -0.00001 0.00003 -0.00001 0.00002 2.07595 A17 2.10261 -0.00003 0.00008 -0.00020 -0.00013 2.10247 A18 2.10390 0.00003 -0.00010 0.00020 0.00011 2.10401 A19 2.59577 -0.00001 -0.00033 -0.00030 -0.00065 2.59513 A20 2.42894 0.00001 0.00013 0.00018 0.00032 2.42926 A21 1.06184 -0.00001 -0.00001 -0.00003 -0.00004 1.06179 A22 0.97929 -0.00001 -0.00012 -0.00001 -0.00013 0.97916 A23 2.07231 0.00001 -0.00005 0.00017 0.00011 2.07242 A24 2.34627 -0.00002 -0.00061 -0.00038 -0.00098 2.34529 A25 2.80335 0.00001 0.00017 0.00024 0.00042 2.80377 A26 1.38539 -0.00001 -0.00061 -0.00019 -0.00080 1.38459 A27 1.54274 0.00000 -0.00015 0.00003 -0.00012 1.54263 A28 3.82619 0.00001 0.00021 0.00024 0.00045 3.82664 A29 3.75063 0.00002 -0.00028 0.00106 0.00059 3.75122 A30 2.98957 0.00002 0.00067 0.00039 0.00105 2.99062 A31 3.55346 0.00000 -0.00148 -0.00020 -0.00168 3.55178 D1 0.00069 0.00000 -0.00002 0.00002 -0.00001 0.00068 D2 3.13928 0.00000 -0.00001 0.00001 -0.00001 3.13927 D3 -3.13777 0.00000 -0.00001 0.00000 -0.00001 -3.13778 D4 0.00082 0.00000 0.00000 -0.00001 -0.00002 0.00080 D5 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 D6 -3.10047 0.00000 -0.00002 0.00013 0.00011 -3.10035 D7 3.13855 0.00000 0.00001 0.00000 0.00001 3.13856 D8 0.03809 0.00000 -0.00003 0.00015 0.00012 0.03821 D9 -0.00093 0.00000 0.00001 -0.00002 -0.00001 -0.00094 D10 3.13868 0.00000 0.00002 -0.00002 0.00000 3.13868 D11 -3.13947 0.00000 0.00001 -0.00001 0.00000 -3.13947 D12 0.00014 0.00000 0.00001 -0.00001 0.00000 0.00014 D13 0.00054 0.00000 0.00000 0.00002 0.00002 0.00055 D14 3.13908 0.00000 0.00002 0.00000 0.00001 3.13909 D15 -3.13908 0.00000 -0.00001 0.00002 0.00001 -3.13906 D16 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00053 D17 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00012 D18 3.13809 0.00000 0.00002 0.00000 0.00002 3.13810 D19 -3.13845 0.00000 -0.00002 0.00001 -0.00001 -3.13846 D20 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D21 -0.00040 0.00000 -0.00001 0.00001 0.00000 -0.00040 D22 3.10002 0.00000 0.00003 -0.00014 -0.00011 3.09991 D23 -3.13847 0.00000 -0.00002 0.00000 -0.00003 -3.13850 D24 -0.03805 0.00000 0.00002 -0.00016 -0.00014 -0.03819 D25 0.09857 0.00000 0.00135 -0.00059 0.00075 0.09932 D26 -1.89392 0.00001 0.00150 -0.00026 0.00124 -1.89269 D27 -3.00122 0.00000 0.00130 -0.00044 0.00086 -3.00036 D28 1.28947 0.00001 0.00146 -0.00011 0.00135 1.29082 D29 2.65559 -0.00001 -0.00029 0.00001 -0.00029 2.65530 D30 -2.53364 -0.00001 -0.00037 -0.00038 -0.00076 -2.53440 D31 0.22540 0.00000 -0.00011 -0.00015 -0.00027 0.22513 D32 1.69221 0.00001 0.00007 0.00021 0.00028 1.69249 D33 -1.18038 -0.00002 -0.00068 -0.00012 -0.00079 -1.18117 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005994 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-5.930351D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:45:23 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433157 -0.450914 -0.896392 2 6 0 0.675234 -0.678689 0.464914 3 6 0 1.855166 -0.173768 1.044713 4 6 0 2.757950 0.544911 0.237164 5 6 0 2.456175 0.737035 -1.117518 6 7 0 1.309752 0.247309 -1.680514 7 1 0 2.064669 -0.334357 2.097879 8 1 0 -0.468784 -0.824835 -1.369077 9 1 0 -0.046943 -1.235712 1.052293 10 1 0 3.676797 0.952352 0.645324 11 1 0 3.131028 1.289198 -1.762927 12 47 0 0.845169 0.642253 -3.790519 13 47 0 -1.010925 0.489056 -5.939518 14 47 0 1.758088 -0.256706 -6.573264 15 47 0 0.872404 2.492732 -5.935776 16 47 0 3.129260 -0.912495 -8.947854 17 47 0 3.392504 -2.533248 -6.789599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401298 0.000000 3 C 2.422150 1.408315 0.000000 4 C 2.771512 2.426267 1.408422 0.000000 5 C 2.356421 2.771302 2.421986 1.401122 0.000000 6 N 1.367766 2.421352 2.810987 2.421432 1.367875 7 H 3.411902 2.171559 1.085744 2.171638 3.411735 8 H 1.084779 2.166485 3.413358 3.855907 3.325372 9 H 2.154942 1.084817 2.178486 3.420888 3.855568 10 H 3.855807 3.420851 2.178530 1.084842 2.154969 11 H 3.325265 3.855746 3.413346 2.166452 1.084834 12 Ag 3.121016 4.458976 5.006540 4.459869 3.122380 13 Ag 5.329357 6.724843 7.578476 7.235947 5.944238 14 Ag 5.832670 7.133483 7.619047 6.929952 5.589276 15 Ag 5.852639 7.146021 7.536794 6.741994 5.367161 16 Ag 8.503416 9.730216 10.100516 9.307334 8.030452 17 Ag 6.915472 7.965608 8.325083 7.697605 6.613923 6 7 8 9 10 6 N 0.000000 7 H 3.896729 0.000000 8 H 2.099923 4.321890 0.000000 9 H 3.392375 2.522815 2.491947 0.000000 10 H 3.392567 2.522794 4.939842 4.338143 0.000000 11 H 2.099851 4.321907 4.193197 4.939649 2.492188 12 Ag 2.196346 6.092140 3.121250 5.270241 5.271715 13 Ag 4.856243 8.645059 4.786351 7.265639 8.096267 14 Ag 4.939031 8.676909 5.689050 7.897196 7.566458 15 Ag 4.831196 8.599625 5.801705 7.973682 7.317669 16 Ag 7.580896 11.111968 8.389962 10.497413 9.788081 17 Ag 6.178358 9.251246 6.870974 8.660755 8.216345 11 12 13 14 15 11 H 0.000000 12 Ag 3.123271 0.000000 13 Ag 5.936322 2.843722 0.000000 14 Ag 5.235851 3.063531 2.936873 0.000000 15 Ag 4.895156 2.833222 2.749847 2.958080 0.000000 16 Ag 7.514695 5.850848 5.306181 2.819371 5.075587 17 Ag 6.320356 5.056403 5.408063 2.810829 5.686862 16 17 16 Ag 0.000000 17 Ag 2.711864 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017066 0.0977558 0.0764340 Leave Link 202 at Sat May 24 06:45:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8919527489 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:45:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:45:44 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:45:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:45:46 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246860534 DIIS: error= 6.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246860534 IErMin= 1 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 4.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=2.17D-04 OVMax= 3.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.68D-06 CP: 1.00D+00 E= -1122.53246988933 Delta-E= -0.000001283986 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246988933 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 4.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-01 0.107D+01 Coeff: -0.735D-01 0.107D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=4.23D-05 DE=-1.28D-06 OVMax= 8.21D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.08D+00 E= -1122.53246989535 Delta-E= -0.000000006022 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53246989535 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.647D+00 0.405D+00 Coeff: -0.523D-01 0.647D+00 0.405D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=2.52D-05 DE=-6.02D-09 OVMax= 6.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.09D+00 6.31D-01 E= -1122.53246990791 Delta-E= -0.000000012565 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53246990791 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.722D-01 0.163D+00 0.773D+00 Coeff: -0.734D-02 0.722D-01 0.163D+00 0.773D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=5.44D-06 DE=-1.26D-08 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.09D+00 6.70D-01 8.34D-01 E= -1122.53246990879 Delta-E= -0.000000000878 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53246990879 IErMin= 5 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.754D-02 0.740D-01 0.451D+00 0.469D+00 Coeff: -0.154D-02 0.754D-02 0.740D-01 0.451D+00 0.469D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=2.18D-06 DE=-8.78D-10 OVMax= 3.56D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.09D+00 6.73D-01 8.49D-01 7.34D-01 E= -1122.53246990765 Delta-E= 0.000000001141 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53246990879 IErMin= 6 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 7.87D-12 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.795D-02 0.154D-01 0.129D+00 0.275D+00 0.588D+00 Coeff: 0.300D-03-0.795D-02 0.154D-01 0.129D+00 0.275D+00 0.588D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.08D-06 DE= 1.14D-09 OVMax= 1.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.09D+00 6.75D-01 8.59D-01 7.71D-01 CP: 7.21D-01 E= -1122.53246990727 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1122.53246990879 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 7.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.673D-02-0.192D-02 0.127D-01 0.110D+00 0.401D+00 Coeff-Com: 0.485D+00 Coeff: 0.458D-03-0.673D-02-0.192D-02 0.127D-01 0.110D+00 0.401D+00 Coeff: 0.485D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=2.78D-07 DE= 3.86D-10 OVMax= 4.74D-07 SCF Done: E(RB+HF-LYP) = -1122.53246991 A.U. after 7 cycles Convg = 0.8696D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708057114101D+02 PE=-5.321777289039D+03 EE= 2.175547154972D+03 Leave Link 502 at Sat May 24 06:51:32 2008, MaxMem= 62914560 cpu: 344.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 06:51:59 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 06:51:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 06:54:39 2008, MaxMem= 62914560 cpu: 158.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57670247D+00 1.45000450D-01-1.92033493D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028690 -0.000007836 0.000006097 2 6 -0.000006028 0.000007045 -0.000011966 3 6 -0.000003145 -0.000000451 0.000007843 4 6 -0.000011376 -0.000005444 -0.000002913 5 6 0.000009888 -0.000007944 0.000034492 6 7 0.000017123 0.000022135 -0.000050255 7 1 -0.000009022 -0.000001458 0.000000451 8 1 -0.000001497 0.000003827 -0.000004429 9 1 -0.000009430 0.000003189 -0.000004253 10 1 -0.000001082 -0.000004845 0.000004010 11 1 0.000002758 -0.000006100 0.000002770 12 47 0.000027849 -0.000003170 0.000021352 13 47 0.000010542 0.000007412 -0.000014841 14 47 -0.000007229 0.000028599 0.000016599 15 47 0.000006520 -0.000030865 -0.000003898 16 47 0.000000630 -0.000016317 0.000010641 17 47 0.000002190 0.000012224 -0.000011699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050255 RMS 0.000014576 Leave Link 716 at Sat May 24 06:54:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027305 RMS 0.000008210 Search for a local minimum. Step number 58 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 Trust test= 2.33D+00 RLast= 4.16D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00029 0.00139 0.00209 0.00244 0.00488 Eigenvalues --- 0.00833 0.01341 0.01388 0.01934 0.02003 Eigenvalues --- 0.02019 0.02031 0.02072 0.02110 0.02131 Eigenvalues --- 0.02389 0.02726 0.03239 0.03907 0.06125 Eigenvalues --- 0.06758 0.07858 0.09049 0.11708 0.14284 Eigenvalues --- 0.15975 0.16007 0.16019 0.16145 0.16448 Eigenvalues --- 0.20098 0.22039 0.22383 0.25121 0.35287 Eigenvalues --- 0.35401 0.35407 0.35412 0.35426 0.41329 Eigenvalues --- 0.42104 0.44479 0.45842 0.51095 0.53794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35151055D-07. Quartic linear search produced a step of 0.14414. Iteration 1 RMS(Cart)= 0.00462888 RMS(Int)= 0.00006152 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00006185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64807 0.00000 0.00000 -0.00001 -0.00002 2.64805 R2 2.58470 0.00002 0.00000 0.00004 0.00004 2.58474 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66133 0.00000 0.00000 0.00001 0.00000 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66153 0.00000 0.00000 -0.00001 -0.00001 2.66153 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64774 -0.00001 0.00000 0.00000 0.00001 2.64774 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58491 0.00001 0.00000 -0.00002 -0.00002 2.58489 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15049 -0.00002 0.00002 -0.00008 -0.00006 4.15043 R13 5.37386 0.00002 -0.00005 0.00021 0.00013 5.37398 R14 5.78923 -0.00001 0.00002 -0.00001 0.00004 5.78927 R15 5.54989 -0.00001 0.00001 -0.00023 -0.00022 5.54966 R16 5.19646 -0.00001 0.00004 0.00004 0.00011 5.19656 R17 5.58996 -0.00002 0.00011 -0.00095 -0.00087 5.58909 R18 5.32784 0.00000 -0.00004 -0.00018 -0.00024 5.32760 R19 5.31170 0.00000 0.00002 -0.00005 -0.00003 5.31166 R20 9.59147 0.00000 0.00026 -0.00338 -0.00311 9.58836 R21 5.12468 -0.00002 0.00007 0.00004 0.00013 5.12481 A1 2.12844 -0.00001 0.00000 -0.00001 0.00000 2.12844 A2 2.10704 0.00000 0.00000 -0.00001 -0.00001 2.10703 A3 2.04770 0.00000 0.00000 0.00001 0.00001 2.04771 A4 2.07877 0.00001 0.00000 0.00001 0.00000 2.07877 A5 2.08801 0.00000 0.00000 0.00000 0.00001 2.08802 A6 2.11640 0.00000 0.00000 -0.00001 -0.00001 2.11639 A7 2.07594 0.00000 0.00000 -0.00001 0.00000 2.07594 A8 2.10364 0.00000 0.00000 0.00001 0.00000 2.10364 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07862 0.00000 0.00000 0.00000 0.00001 2.07863 A11 2.11628 0.00000 0.00000 0.00001 0.00000 2.11628 A12 2.08828 -0.00001 0.00000 -0.00001 -0.00001 2.08827 A13 2.12865 0.00001 0.00000 0.00001 0.00000 2.12865 A14 2.10718 0.00000 0.00000 0.00002 0.00002 2.10720 A15 2.04736 -0.00001 0.00000 -0.00003 -0.00002 2.04734 A16 2.07595 -0.00001 0.00000 -0.00001 -0.00001 2.07595 A17 2.10247 -0.00002 -0.00002 -0.00039 -0.00045 2.10203 A18 2.10401 0.00003 0.00002 0.00040 0.00045 2.10447 A19 2.59513 -0.00001 -0.00009 -0.00054 -0.00068 2.59445 A20 2.42926 0.00001 0.00005 0.00032 0.00040 2.42966 A21 1.06179 -0.00001 -0.00001 -0.00008 -0.00008 1.06171 A22 0.97916 0.00000 -0.00002 0.00004 0.00002 0.97918 A23 2.07242 0.00001 0.00002 0.00071 0.00069 2.07311 A24 2.34529 -0.00002 -0.00014 0.00031 0.00020 2.34549 A25 2.80377 0.00000 0.00006 0.00097 0.00103 2.80480 A26 1.38459 -0.00001 -0.00011 0.00065 0.00054 1.38513 A27 1.54263 0.00000 -0.00002 0.00062 0.00060 1.54322 A28 3.82664 0.00000 0.00006 0.00080 0.00088 3.82753 A29 3.75122 0.00002 0.00009 0.00553 0.00506 3.75628 A30 2.99062 0.00001 0.00015 -0.00017 -0.00003 2.99059 A31 3.55178 -0.00001 -0.00024 0.00288 0.00262 3.55440 D1 0.00068 0.00000 0.00000 0.00003 0.00003 0.00071 D2 3.13927 0.00000 0.00000 0.00005 0.00004 3.13931 D3 -3.13778 0.00000 0.00000 -0.00003 -0.00003 -3.13781 D4 0.00080 0.00000 0.00000 -0.00001 -0.00001 0.00079 D5 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D6 -3.10035 0.00000 0.00002 0.00004 0.00006 -3.10029 D7 3.13856 0.00000 0.00000 0.00005 0.00005 3.13861 D8 0.03821 0.00000 0.00002 0.00010 0.00011 0.03833 D9 -0.00094 0.00000 0.00000 -0.00002 -0.00001 -0.00095 D10 3.13868 0.00000 0.00000 -0.00002 -0.00002 3.13866 D11 -3.13947 0.00000 0.00000 -0.00003 -0.00003 -3.13951 D12 0.00014 0.00000 0.00000 -0.00004 -0.00003 0.00011 D13 0.00055 0.00000 0.00000 -0.00002 -0.00002 0.00054 D14 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D15 -3.13906 0.00000 0.00000 -0.00002 -0.00002 -3.13908 D16 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D17 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D18 3.13810 0.00000 0.00000 0.00002 0.00002 3.13813 D19 -3.13846 0.00000 0.00000 0.00003 0.00002 -3.13844 D20 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D21 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00043 D22 3.09991 0.00000 -0.00002 -0.00010 -0.00012 3.09979 D23 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D24 -0.03819 0.00000 -0.00002 -0.00008 -0.00010 -0.03829 D25 0.09932 0.00000 0.00011 -0.00623 -0.00614 0.09318 D26 -1.89269 0.00000 0.00018 -0.00570 -0.00554 -1.89822 D27 -3.00036 0.00000 0.00012 -0.00616 -0.00606 -3.00642 D28 1.29082 0.00001 0.00019 -0.00564 -0.00546 1.28536 D29 2.65530 -0.00001 -0.00004 0.00010 0.00003 2.65534 D30 -2.53440 -0.00001 -0.00011 -0.00066 -0.00080 -2.53521 D31 0.22513 -0.00001 -0.00004 0.00022 0.00015 0.22528 D32 1.69249 0.00001 0.00004 0.00022 0.00026 1.69275 D33 -1.18117 -0.00002 -0.00011 0.00178 0.00168 -1.17949 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.015014 0.001800 NO RMS Displacement 0.004628 0.001200 NO Predicted change in Energy=-2.965560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 06:54:44 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431239 -0.447860 -0.895048 2 6 0 0.673190 -0.674855 0.466402 3 6 0 1.854984 -0.173041 1.045110 4 6 0 2.759702 0.541815 0.236340 5 6 0 2.457965 0.733330 -1.118441 6 7 0 1.309737 0.246653 -1.680372 7 1 0 2.064432 -0.333087 2.098370 8 1 0 -0.472089 -0.819467 -1.366907 9 1 0 -0.050489 -1.228915 1.054734 10 1 0 3.680027 0.946789 0.643627 11 1 0 3.134297 1.282569 -1.764795 12 47 0 0.844581 0.640293 -3.790461 13 47 0 -1.011894 0.481111 -5.938787 14 47 0 1.759010 -0.256294 -6.573498 15 47 0 0.865734 2.490209 -5.936094 16 47 0 3.132196 -0.905909 -8.948473 17 47 0 3.398081 -2.529222 -6.792381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401289 0.000000 3 C 2.422145 1.408317 0.000000 4 C 2.771505 2.426262 1.408419 0.000000 5 C 2.356424 2.771305 2.421992 1.401126 0.000000 6 N 1.367787 2.421364 2.810994 2.421426 1.367863 7 H 3.411896 2.171561 1.085743 2.171637 3.411742 8 H 1.084778 2.166471 3.413350 3.855900 3.325376 9 H 2.154938 1.084818 2.178483 3.420882 3.855572 10 H 3.855799 3.420849 2.178529 1.084842 2.154967 11 H 3.325262 3.855748 3.413357 2.166467 1.084833 12 Ag 3.120632 4.458684 5.006513 4.460103 3.122716 13 Ag 5.327751 6.723259 7.577712 7.236078 5.944685 14 Ag 5.834764 7.135432 7.619668 6.929088 5.587983 15 Ag 5.850914 7.144694 7.537156 6.744057 5.369507 16 Ag 8.506623 9.733445 10.101488 9.305668 8.028144 17 Ag 6.921904 7.972053 8.328205 7.696864 6.612236 6 7 8 9 10 6 N 0.000000 7 H 3.896735 0.000000 8 H 2.099946 4.321880 0.000000 9 H 3.392391 2.522810 2.491935 0.000000 10 H 3.392556 2.522797 4.939835 4.338138 0.000000 11 H 2.099826 4.321920 4.193195 4.939651 2.492201 12 Ag 2.196315 6.092112 3.120598 5.269820 5.272080 13 Ag 4.855826 8.644223 4.783825 7.263459 8.096861 14 Ag 4.939382 8.677585 5.692412 7.900013 7.564695 15 Ag 4.831341 8.600028 5.798379 7.971388 7.320869 16 Ag 7.581230 11.113099 8.395146 10.502284 9.784732 17 Ag 6.180558 9.254570 6.880206 8.669524 8.213181 11 12 13 14 15 11 H 0.000000 12 Ag 3.123882 0.000000 13 Ag 5.937630 2.843790 0.000000 14 Ag 5.232891 3.063552 2.936755 0.000000 15 Ag 4.899440 2.833087 2.749904 2.957618 0.000000 16 Ag 7.509639 5.850556 5.306176 2.819245 5.073942 17 Ag 6.314741 5.057441 5.407273 2.810812 5.686888 16 17 16 Ag 0.000000 17 Ag 2.711932 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2017970 0.0977273 0.0764318 Leave Link 202 at Sat May 24 06:54:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8947800285 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 06:54:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 06:55:04 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 06:55:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 06:55:06 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53244756947 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53244756947 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 7.43D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=9.83D-04 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 E= -1122.53246971116 Delta-E= -0.000022141695 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246971116 IErMin= 2 ErrMin= 5.53D-05 ErrMax= 5.53D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-01 0.110D+01 Coeff: -0.979D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=1.17D-04 DE=-2.21D-05 OVMax= 2.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247004621 Delta-E= -0.000000335046 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247004621 IErMin= 3 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-01 0.260D+00 0.767D+00 Coeff: -0.262D-01 0.260D+00 0.767D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=5.60D-05 DE=-3.35D-07 OVMax= 8.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.11D+00 8.21D-01 E= -1122.53247005063 Delta-E= -0.000000004422 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247005063 IErMin= 4 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 7.96D-09 BMatP= 8.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.522D-01 0.482D+00 0.472D+00 Coeff: -0.657D-02 0.522D-01 0.482D+00 0.472D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=2.44D-05 DE=-4.42D-09 OVMax= 3.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.11D+00 8.66D-01 6.21D-01 E= -1122.53247005956 Delta-E= -0.000000008929 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247005956 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 7.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-03 0.220D-02 0.155D+00 0.198D+00 0.646D+00 Coeff: -0.933D-03 0.220D-02 0.155D+00 0.198D+00 0.646D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=8.46D-06 DE=-8.93D-09 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.11D+00 8.78D-01 6.08D-01 8.25D-01 E= -1122.53247005949 Delta-E= 0.000000000072 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53247005956 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-03-0.102D-01 0.134D-01 0.478D-01 0.494D+00 0.454D+00 Coeff: 0.736D-03-0.102D-01 0.134D-01 0.478D-01 0.494D+00 0.454D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=3.65D-06 DE= 7.23D-11 OVMax= 5.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.11D+00 8.81D-01 6.19D-01 8.70D-01 CP: 5.66D-01 E= -1122.53247006098 Delta-E= -0.000000001493 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247006098 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.503D-02-0.289D-02 0.138D-01 0.200D+00 0.206D+00 Coeff-Com: 0.588D+00 Coeff: 0.404D-03-0.503D-02-0.289D-02 0.138D-01 0.200D+00 0.206D+00 Coeff: 0.588D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.48D-07 DE=-1.49D-09 OVMax= 1.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.11D+00 8.81D-01 6.25D-01 8.78D-01 CP: 5.36D-01 6.31D-01 E= -1122.53247005947 Delta-E= 0.000000001517 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247006098 IErMin= 8 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 3.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.155D-02-0.196D-02 0.346D-02 0.561D-01 0.603D-01 Coeff-Com: 0.244D+00 0.640D+00 Coeff: 0.130D-03-0.155D-02-0.196D-02 0.346D-02 0.561D-01 0.603D-01 Coeff: 0.244D+00 0.640D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.09D-07 DE= 1.52D-09 OVMax= 1.94D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-09 CP: 1.00D+00 1.11D+00 8.80D-01 6.26D-01 8.77D-01 CP: 5.35D-01 6.45D-01 8.98D-01 E= -1122.53247006035 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247006098 IErMin= 9 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 2.95D-14 BMatP= 1.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-05 0.768D-04-0.433D-03-0.630D-03-0.600D-02-0.446D-02 Coeff-Com: 0.238D-01 0.328D+00 0.659D+00 Coeff: -0.263D-05 0.768D-04-0.433D-03-0.630D-03-0.600D-02-0.446D-02 Coeff: 0.238D-01 0.328D+00 0.659D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.63D-09 MaxDP=4.44D-08 DE=-8.84D-10 OVMax= 9.24D-08 SCF Done: E(RB+HF-LYP) = -1122.53247006 A.U. after 9 cycles Convg = 0.1635D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056752094D+02 PE=-5.321782555508D+03 EE= 2.175549630210D+03 Leave Link 502 at Sat May 24 07:02:29 2008, MaxMem= 62914560 cpu: 440.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:02:56 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:02:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:05:37 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57610853D+00 1.43688626D-01-1.92046077D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017461 -0.000006324 0.000005251 2 6 -0.000005338 0.000005620 -0.000008216 3 6 -0.000004256 -0.000000342 0.000006927 4 6 -0.000009194 -0.000005632 -0.000004992 5 6 0.000011514 -0.000002251 0.000027967 6 7 -0.000003949 0.000007992 -0.000040436 7 1 -0.000009005 -0.000001749 0.000000483 8 1 -0.000002379 0.000005316 -0.000004155 9 1 -0.000009831 0.000003573 -0.000004724 10 1 -0.000000881 -0.000005368 0.000004489 11 1 0.000003085 -0.000005092 0.000003732 12 47 0.000031121 -0.000000688 0.000021146 13 47 0.000012324 0.000010507 -0.000014402 14 47 -0.000007082 0.000019660 0.000014078 15 47 0.000003424 -0.000017718 -0.000001829 16 47 0.000005783 -0.000020937 0.000008476 17 47 0.000002123 0.000013433 -0.000013794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040436 RMS 0.000012108 Leave Link 716 at Sat May 24 07:05:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019959 RMS 0.000005861 Search for a local minimum. Step number 59 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 Trust test= 5.16D+00 RLast= 1.36D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00031 0.00138 0.00216 0.00238 0.00506 Eigenvalues --- 0.00781 0.01216 0.01373 0.01905 0.02001 Eigenvalues --- 0.02017 0.02032 0.02072 0.02111 0.02136 Eigenvalues --- 0.02393 0.02638 0.03274 0.03800 0.06080 Eigenvalues --- 0.06493 0.07443 0.09155 0.10782 0.14532 Eigenvalues --- 0.15966 0.16008 0.16020 0.16030 0.16444 Eigenvalues --- 0.19884 0.22015 0.22172 0.25010 0.35286 Eigenvalues --- 0.35401 0.35407 0.35411 0.35424 0.41249 Eigenvalues --- 0.42016 0.44485 0.45820 0.51147 0.52992 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17097670D-07. Quartic linear search produced a step of -0.06367. Iteration 1 RMS(Cart)= 0.00346070 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00000 0.00000 -0.00001 -0.00001 2.64805 R2 2.58474 0.00002 0.00000 0.00004 0.00003 2.58478 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66133 0.00000 0.00000 0.00002 0.00002 2.66135 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66153 0.00000 0.00000 -0.00002 -0.00002 2.66151 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64774 -0.00001 0.00000 -0.00001 -0.00001 2.64774 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58489 0.00001 0.00000 -0.00001 -0.00001 2.58488 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15043 -0.00002 0.00000 -0.00010 -0.00010 4.15033 R13 5.37398 0.00001 -0.00001 -0.00012 -0.00014 5.37385 R14 5.78927 0.00000 0.00000 0.00018 0.00019 5.78946 R15 5.54966 -0.00001 0.00001 -0.00041 -0.00040 5.54926 R16 5.19656 -0.00001 -0.00001 0.00007 0.00007 5.19664 R17 5.58909 -0.00001 0.00006 0.00036 0.00042 5.58951 R18 5.32760 0.00001 0.00002 0.00001 0.00003 5.32763 R19 5.31166 0.00000 0.00000 0.00006 0.00006 5.31173 R20 9.58836 0.00000 0.00020 0.00254 0.00274 9.59110 R21 5.12481 -0.00002 -0.00001 0.00023 0.00022 5.12503 A1 2.12844 0.00000 0.00000 -0.00001 -0.00001 2.12843 A2 2.10703 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 A4 2.07877 0.00001 0.00000 0.00001 0.00001 2.07878 A5 2.08802 0.00000 0.00000 0.00001 0.00000 2.08802 A6 2.11639 0.00000 0.00000 -0.00001 -0.00001 2.11638 A7 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 A8 2.10364 0.00000 0.00000 0.00001 0.00001 2.10364 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07863 0.00000 0.00000 0.00000 0.00000 2.07863 A11 2.11628 0.00000 0.00000 0.00001 0.00001 2.11629 A12 2.08827 0.00000 0.00000 -0.00001 -0.00001 2.08825 A13 2.12865 0.00001 0.00000 0.00002 0.00002 2.12866 A14 2.10720 0.00000 0.00000 0.00000 0.00000 2.10720 A15 2.04734 0.00000 0.00000 -0.00002 -0.00002 2.04732 A16 2.07595 -0.00001 0.00000 -0.00002 -0.00002 2.07593 A17 2.10203 0.00000 0.00003 -0.00015 -0.00013 2.10190 A18 2.10447 0.00001 -0.00003 0.00016 0.00013 2.10460 A19 2.59445 -0.00001 0.00004 -0.00051 -0.00047 2.59397 A20 2.42966 0.00001 -0.00003 0.00007 0.00005 2.42971 A21 1.06171 0.00000 0.00001 -0.00005 -0.00005 1.06167 A22 0.97918 0.00000 0.00000 -0.00010 -0.00010 0.97908 A23 2.07311 0.00000 -0.00004 0.00015 0.00011 2.07322 A24 2.34549 -0.00001 -0.00001 -0.00193 -0.00194 2.34355 A25 2.80480 0.00000 -0.00007 0.00001 -0.00006 2.80474 A26 1.38513 0.00000 -0.00003 -0.00136 -0.00139 1.38374 A27 1.54322 0.00000 -0.00004 -0.00042 -0.00046 1.54276 A28 3.82753 0.00000 -0.00006 -0.00002 -0.00007 3.82745 A29 3.75628 0.00000 -0.00032 -0.00152 -0.00193 3.75435 A30 2.99059 0.00001 0.00000 0.00184 0.00184 2.99243 A31 3.55440 -0.00001 -0.00017 -0.00346 -0.00363 3.55077 D1 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D2 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D3 -3.13781 0.00000 0.00000 -0.00002 -0.00002 -3.13783 D4 0.00079 0.00000 0.00000 -0.00001 -0.00001 0.00078 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.10029 0.00000 0.00000 0.00029 0.00029 -3.10001 D7 3.13861 0.00000 0.00000 0.00004 0.00003 3.13864 D8 0.03833 0.00000 -0.00001 0.00031 0.00030 0.03862 D9 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D10 3.13866 0.00000 0.00000 -0.00001 -0.00001 3.13866 D11 -3.13951 0.00000 0.00000 -0.00002 -0.00002 -3.13953 D12 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D13 0.00054 0.00000 0.00000 0.00002 0.00002 0.00055 D14 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D15 -3.13908 0.00000 0.00000 0.00001 0.00001 -3.13907 D16 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D17 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D18 3.13813 0.00000 0.00000 0.00002 0.00002 3.13815 D19 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D20 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00045 D21 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D22 3.09979 0.00000 0.00001 -0.00030 -0.00029 3.09951 D23 -3.13851 0.00000 0.00000 -0.00004 -0.00004 -3.13855 D24 -0.03829 0.00000 0.00001 -0.00032 -0.00031 -0.03860 D25 0.09318 0.00000 0.00039 0.00266 0.00305 0.09623 D26 -1.89822 0.00000 0.00035 0.00380 0.00415 -1.89408 D27 -3.00642 0.00000 0.00039 0.00294 0.00332 -3.00310 D28 1.28536 0.00000 0.00035 0.00407 0.00442 1.28978 D29 2.65534 -0.00001 0.00000 0.00035 0.00034 2.65568 D30 -2.53521 -0.00001 0.00005 -0.00085 -0.00081 -2.53601 D31 0.22528 -0.00001 -0.00001 -0.00089 -0.00091 0.22437 D32 1.69275 0.00000 -0.00002 0.00065 0.00064 1.69338 D33 -1.17949 -0.00001 -0.00011 -0.00232 -0.00243 -1.18192 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012402 0.001800 NO RMS Displacement 0.003464 0.001200 NO Predicted change in Energy=-9.691394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:05:41 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433077 -0.449643 -0.896439 2 6 0 0.674086 -0.677182 0.465083 3 6 0 1.854226 -0.173339 1.045424 4 6 0 2.758286 0.544024 0.238153 5 6 0 2.457560 0.735962 -1.116788 6 7 0 1.310944 0.247339 -1.680312 7 1 0 2.062909 -0.333756 2.098778 8 1 0 -0.468968 -0.822794 -1.369535 9 1 0 -0.049032 -1.233222 1.052236 10 1 0 3.677344 0.950604 0.646699 11 1 0 3.133425 1.287095 -1.762016 12 47 0 0.846693 0.641961 -3.790363 13 47 0 -1.010254 0.484525 -5.938313 14 47 0 1.759390 -0.256327 -6.573529 15 47 0 0.869645 2.491551 -5.936087 16 47 0 3.125633 -0.911442 -8.951013 17 47 0 3.395737 -2.531233 -6.792649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401286 0.000000 3 C 2.422156 1.408326 0.000000 4 C 2.771511 2.426258 1.408410 0.000000 5 C 2.356426 2.771294 2.421982 1.401122 0.000000 6 N 1.367805 2.421372 2.811007 2.421432 1.367860 7 H 3.411907 2.171573 1.085743 2.171629 3.411731 8 H 1.084779 2.166471 3.413363 3.855907 3.325382 9 H 2.154938 1.084818 2.178483 3.420872 3.855561 10 H 3.855805 3.420852 2.178529 1.084843 2.154955 11 H 3.325261 3.855736 3.413347 2.166463 1.084832 12 Ag 3.120492 4.458559 5.006462 4.460126 3.122776 13 Ag 5.326947 6.722354 7.576979 7.235619 5.944414 14 Ag 5.833166 7.134218 7.619995 6.930900 5.590000 15 Ag 5.851433 7.145215 7.537409 6.743966 5.369284 16 Ag 8.505250 9.732822 10.103960 9.310966 8.033389 17 Ag 6.919224 7.969916 8.328944 7.700372 6.615901 6 7 8 9 10 6 N 0.000000 7 H 3.896748 0.000000 8 H 2.099965 4.321892 0.000000 9 H 3.392405 2.522813 2.491941 0.000000 10 H 3.392552 2.522799 4.939842 4.338137 0.000000 11 H 2.099811 4.321909 4.193198 4.939640 2.492184 12 Ag 2.196262 6.092059 3.120397 5.269667 5.272130 13 Ag 4.855388 8.643422 4.782867 7.262395 8.096492 14 Ag 4.939469 8.677962 5.689290 7.897912 7.567491 15 Ag 4.831445 8.600308 5.799153 7.972111 7.320571 16 Ag 7.582807 11.115799 8.390937 10.499858 9.792225 17 Ag 6.180843 9.255421 6.874946 8.665650 8.218661 11 12 13 14 15 11 H 0.000000 12 Ag 3.124025 0.000000 13 Ag 5.937647 2.843718 0.000000 14 Ag 5.236485 3.063650 2.936543 0.000000 15 Ag 4.898805 2.832957 2.749941 2.957839 0.000000 16 Ag 7.517665 5.851404 5.303832 2.819259 5.075393 17 Ag 6.321052 5.057718 5.407166 2.810844 5.687109 16 17 16 Ag 0.000000 17 Ag 2.712050 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2018744 0.0977091 0.0764188 Leave Link 202 at Sat May 24 07:05:43 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8764861029 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:05:44 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:06:02 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:06:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 07:06:04 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53245859341 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53245859341 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 4.07D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=6.55D-04 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -1122.53247001836 Delta-E= -0.000011424956 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247001836 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-01 0.109D+01 Coeff: -0.904D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=9.42D-05 DE=-1.14D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247015743 Delta-E= -0.000000139066 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247015743 IErMin= 3 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.528D+00 0.520D+00 Coeff: -0.481D-01 0.528D+00 0.520D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=5.39D-05 DE=-1.39D-07 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.10D+00 7.66D-01 E= -1122.53247018348 Delta-E= -0.000000026052 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247018348 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.547D-01 0.331D+00 0.621D+00 Coeff: -0.656D-02 0.547D-01 0.331D+00 0.621D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=1.95D-05 DE=-2.61D-08 OVMax= 4.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.10D+00 8.08D-01 6.68D-01 E= -1122.53247019143 Delta-E= -0.000000007947 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247019143 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.324D-03 0.102D+00 0.223D+00 0.675D+00 Coeff: -0.739D-03 0.324D-03 0.102D+00 0.223D+00 0.675D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.21D-06 DE=-7.95D-09 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.09D-08 CP: 1.00D+00 1.10D+00 8.17D-01 6.83D-01 8.72D-01 E= -1122.53247019205 Delta-E= -0.000000000627 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247019205 IErMin= 6 ErrMin= 7.89D-07 ErrMax= 7.89D-07 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-03-0.101D-01 0.560D-03 0.207D-01 0.407D+00 0.581D+00 Coeff: 0.734D-03-0.101D-01 0.560D-03 0.207D-01 0.407D+00 0.581D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=1.58D-06 DE=-6.27D-10 OVMax= 2.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.10D+00 8.21D-01 6.87D-01 9.04D-01 CP: 6.20D-01 E= -1122.53247019221 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247019221 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.560D-02-0.225D-02 0.657D-02 0.210D+00 0.321D+00 Coeff-Com: 0.470D+00 Coeff: 0.426D-03-0.560D-02-0.225D-02 0.657D-02 0.210D+00 0.321D+00 Coeff: 0.470D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=4.20D-07 DE=-1.53D-10 OVMax= 6.43D-07 SCF Done: E(RB+HF-LYP) = -1122.53247019 A.U. after 7 cycles Convg = 0.9831D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056770028D+02 PE=-5.321746452937D+03 EE= 2.175531819639D+03 Leave Link 502 at Sat May 24 07:11:55 2008, MaxMem= 62914560 cpu: 349.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:12:22 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:12:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:15:02 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57540465D+00 1.43028318D-01-1.92057443D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006522 -0.000000762 0.000005371 2 6 -0.000003669 0.000004081 -0.000005760 3 6 -0.000008739 -0.000001695 0.000005239 4 6 -0.000004987 -0.000004717 -0.000002349 5 6 0.000012243 0.000000807 0.000012509 6 7 -0.000016994 0.000000638 -0.000021197 7 1 -0.000009679 -0.000002433 0.000000841 8 1 -0.000002273 0.000006191 -0.000003872 9 1 -0.000010498 0.000003924 -0.000004710 10 1 -0.000001526 -0.000006150 0.000004812 11 1 0.000004207 -0.000003844 0.000004512 12 47 0.000033475 -0.000005433 0.000018649 13 47 0.000008373 0.000014832 -0.000015077 14 47 -0.000007810 0.000017135 0.000008976 15 47 0.000005323 -0.000019863 -0.000007345 16 47 0.000006639 -0.000023723 0.000017841 17 47 0.000002436 0.000021012 -0.000018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033475 RMS 0.000011205 Leave Link 716 at Sat May 24 07:15:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026595 RMS 0.000005638 Search for a local minimum. Step number 60 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 Trust test= 1.36D+00 RLast= 9.99D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00027 0.00138 0.00181 0.00231 0.00467 Eigenvalues --- 0.00709 0.01139 0.01385 0.01893 0.02001 Eigenvalues --- 0.02017 0.02032 0.02071 0.02111 0.02137 Eigenvalues --- 0.02399 0.02576 0.03231 0.03783 0.06113 Eigenvalues --- 0.06238 0.07920 0.08756 0.10808 0.15678 Eigenvalues --- 0.15964 0.16004 0.16016 0.16110 0.16468 Eigenvalues --- 0.19669 0.22039 0.22111 0.24948 0.35285 Eigenvalues --- 0.35402 0.35406 0.35411 0.35423 0.41286 Eigenvalues --- 0.41972 0.44492 0.45792 0.51182 0.52489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.98007975D-08. Quartic linear search produced a step of 0.38823. Iteration 1 RMS(Cart)= 0.00196118 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00000 0.00000 -0.00001 -0.00001 2.64804 R2 2.58478 0.00001 0.00001 0.00002 0.00003 2.58481 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66135 0.00000 0.00001 0.00000 0.00001 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66151 0.00000 -0.00001 0.00000 -0.00001 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64774 -0.00001 0.00000 -0.00001 -0.00001 2.64773 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58488 0.00001 0.00000 0.00000 0.00000 2.58488 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15033 -0.00001 -0.00004 -0.00006 -0.00009 4.15024 R13 5.37385 0.00002 -0.00005 0.00006 0.00000 5.37385 R14 5.78946 0.00000 0.00007 0.00000 0.00008 5.78954 R15 5.54926 -0.00001 -0.00016 0.00014 -0.00002 5.54924 R16 5.19664 -0.00001 0.00003 -0.00013 -0.00010 5.19654 R17 5.58951 -0.00001 0.00016 -0.00046 -0.00030 5.58921 R18 5.32763 0.00001 0.00001 -0.00004 -0.00003 5.32760 R19 5.31173 0.00000 0.00002 0.00001 0.00004 5.31176 R20 9.59110 0.00000 0.00106 -0.00136 -0.00029 9.59081 R21 5.12503 -0.00003 0.00009 -0.00015 -0.00006 5.12497 A1 2.12843 0.00000 0.00000 0.00000 0.00000 2.12843 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 A4 2.07878 0.00000 0.00000 0.00001 0.00001 2.07879 A5 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A6 2.11638 0.00000 -0.00001 0.00000 -0.00001 2.11637 A7 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 A8 2.10364 0.00000 0.00000 0.00000 0.00001 2.10365 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07863 0.00000 0.00000 0.00000 0.00001 2.07864 A11 2.11629 0.00000 0.00000 0.00001 0.00001 2.11630 A12 2.08825 0.00000 -0.00001 -0.00001 -0.00002 2.08824 A13 2.12866 0.00000 0.00001 0.00001 0.00001 2.12868 A14 2.10720 0.00000 0.00000 0.00000 0.00000 2.10720 A15 2.04732 0.00000 -0.00001 -0.00001 -0.00002 2.04730 A16 2.07593 0.00000 -0.00001 -0.00001 -0.00002 2.07591 A17 2.10190 0.00001 -0.00005 -0.00006 -0.00012 2.10178 A18 2.10460 0.00000 0.00005 0.00007 0.00013 2.10473 A19 2.59397 0.00000 -0.00018 -0.00005 -0.00024 2.59373 A20 2.42971 0.00001 0.00002 -0.00016 -0.00014 2.42957 A21 1.06167 0.00001 -0.00002 0.00002 0.00000 1.06167 A22 0.97908 0.00001 -0.00004 0.00006 0.00001 0.97909 A23 2.07322 0.00000 0.00004 0.00050 0.00054 2.07376 A24 2.34355 0.00000 -0.00075 -0.00099 -0.00174 2.34181 A25 2.80474 0.00000 -0.00002 -0.00057 -0.00060 2.80414 A26 1.38374 0.00000 -0.00054 -0.00016 -0.00070 1.38304 A27 1.54276 0.00000 -0.00018 0.00007 -0.00011 1.54265 A28 3.82745 -0.00001 -0.00003 -0.00090 -0.00093 3.82653 A29 3.75435 0.00000 -0.00075 -0.00108 -0.00191 3.75244 A30 2.99243 0.00000 0.00071 0.00101 0.00172 2.99415 A31 3.55077 -0.00001 -0.00141 -0.00030 -0.00172 3.54905 D1 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D2 3.13931 0.00000 0.00000 0.00001 0.00001 3.13933 D3 -3.13783 0.00000 -0.00001 -0.00002 -0.00003 -3.13786 D4 0.00078 0.00000 0.00000 -0.00002 -0.00002 0.00076 D5 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D6 -3.10001 0.00000 0.00011 0.00002 0.00013 -3.09987 D7 3.13864 0.00000 0.00001 0.00003 0.00004 3.13869 D8 0.03862 0.00000 0.00012 0.00005 0.00017 0.03879 D9 -0.00096 0.00000 0.00000 -0.00001 -0.00002 -0.00098 D10 3.13866 0.00000 0.00000 -0.00001 -0.00001 3.13865 D11 -3.13953 0.00000 -0.00001 -0.00001 -0.00002 -3.13955 D12 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D13 0.00055 0.00000 0.00001 0.00000 0.00000 0.00056 D14 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D15 -3.13907 0.00000 0.00000 -0.00001 0.00000 -3.13907 D16 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00051 D17 0.00016 0.00000 0.00000 0.00002 0.00001 0.00017 D18 3.13815 0.00000 0.00001 0.00001 0.00002 3.13816 D19 -3.13844 0.00000 0.00000 0.00001 0.00001 -3.13843 D20 -0.00045 0.00000 0.00001 0.00000 0.00001 -0.00044 D21 -0.00045 0.00000 -0.00001 -0.00001 -0.00002 -0.00047 D22 3.09951 0.00000 -0.00011 -0.00004 -0.00015 3.09935 D23 -3.13855 0.00000 -0.00002 -0.00001 -0.00002 -3.13858 D24 -0.03860 0.00000 -0.00012 -0.00003 -0.00015 -0.03875 D25 0.09623 0.00000 0.00118 0.00025 0.00143 0.09766 D26 -1.89408 0.00000 0.00161 0.00067 0.00228 -1.89180 D27 -3.00310 0.00000 0.00129 0.00027 0.00156 -3.00154 D28 1.28978 0.00000 0.00172 0.00069 0.00241 1.29219 D29 2.65568 -0.00001 0.00013 0.00047 0.00060 2.65628 D30 -2.53601 -0.00001 -0.00031 -0.00019 -0.00051 -2.53652 D31 0.22437 -0.00001 -0.00035 -0.00112 -0.00148 0.22290 D32 1.69338 0.00000 0.00025 0.00050 0.00074 1.69413 D33 -1.18192 -0.00001 -0.00094 -0.00149 -0.00243 -1.18435 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009389 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-6.092833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:15:07 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433950 -0.450406 -0.897110 2 6 0 0.674422 -0.678296 0.464443 3 6 0 1.853734 -0.173534 1.045677 4 6 0 2.757538 0.545062 0.239223 5 6 0 2.457395 0.737282 -1.115803 6 7 0 1.311577 0.247790 -1.680199 7 1 0 2.061979 -0.334195 2.099080 8 1 0 -0.467447 -0.824272 -1.370876 9 1 0 -0.048470 -1.235315 1.050948 10 1 0 3.675968 0.952377 0.648448 11 1 0 3.133088 1.289343 -1.760419 12 47 0 0.847795 0.642951 -3.790200 13 47 0 -1.009391 0.486372 -5.938010 14 47 0 1.759623 -0.256792 -6.573225 15 47 0 0.872125 2.491813 -5.936522 16 47 0 3.120665 -0.914548 -8.952945 17 47 0 3.396152 -2.531511 -6.793180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401281 0.000000 3 C 2.422161 1.408330 0.000000 4 C 2.771511 2.426252 1.408407 0.000000 5 C 2.356429 2.771287 2.421980 1.401118 0.000000 6 N 1.367822 2.421383 2.811023 2.421437 1.367861 7 H 3.411911 2.171579 1.085742 2.171627 3.411729 8 H 1.084779 2.166465 3.413366 3.855907 3.325389 9 H 2.154934 1.084819 2.178483 3.420866 3.855556 10 H 3.855805 3.420853 2.178533 1.084843 2.154941 11 H 3.325263 3.855730 3.413346 2.166463 1.084833 12 Ag 3.120364 4.458446 5.006423 4.460151 3.122836 13 Ag 5.326486 6.721836 7.576598 7.235427 5.944345 14 Ag 5.832082 7.133310 7.619938 6.931685 5.590932 15 Ag 5.851864 7.145700 7.537820 6.744216 5.369431 16 Ag 8.504724 9.732786 10.105773 9.314412 8.036744 17 Ag 6.918763 7.969650 8.329873 7.702455 6.618072 6 7 8 9 10 6 N 0.000000 7 H 3.896763 0.000000 8 H 2.099982 4.321894 0.000000 9 H 3.392417 2.522814 2.491933 0.000000 10 H 3.392549 2.522809 4.939842 4.338139 0.000000 11 H 2.099802 4.321908 4.193204 4.939635 2.492169 12 Ag 2.196213 6.092018 3.120214 5.269525 5.272182 13 Ag 4.855179 8.643001 4.782280 7.261757 8.096368 14 Ag 4.939337 8.677920 5.687381 7.896501 7.568819 15 Ag 4.831670 8.600754 5.799654 7.972685 7.320739 16 Ag 7.583974 11.117773 8.388710 10.498770 9.796964 17 Ag 6.181629 9.256376 6.873386 8.664634 8.221532 11 12 13 14 15 11 H 0.000000 12 Ag 3.124163 0.000000 13 Ag 5.937774 2.843720 0.000000 14 Ag 5.238324 3.063690 2.936534 0.000000 15 Ag 4.898747 2.832945 2.749890 2.957681 0.000000 16 Ag 7.522614 5.851980 5.301865 2.819245 5.075238 17 Ag 6.324303 5.058579 5.408118 2.810863 5.686683 16 17 16 Ag 0.000000 17 Ag 2.712019 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2019407 0.0976968 0.0764074 Leave Link 202 at Sat May 24 07:15:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8686337714 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:15:10 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:15:28 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:15:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 07:15:29 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246716701 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246716701 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.10D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.20D-04 OVMax= 5.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 E= -1122.53247024800 Delta-E= -0.000003080992 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247024800 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-01 0.108D+01 Coeff: -0.847D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=5.12D-05 DE=-3.08D-06 OVMax= 8.46D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247028126 Delta-E= -0.000000033256 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247028126 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.563D+00 0.486D+00 Coeff: -0.489D-01 0.563D+00 0.486D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=2.94D-05 DE=-3.33D-08 OVMax= 6.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.10D+00 7.52D-01 E= -1122.53247029132 Delta-E= -0.000000010061 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247029132 IErMin= 4 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 9.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.532D-01 0.284D+00 0.669D+00 Coeff: -0.625D-02 0.532D-01 0.284D+00 0.669D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=9.71D-06 DE=-1.01D-08 OVMax= 2.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.10D+00 7.91D-01 7.09D-01 E= -1122.53247029294 Delta-E= -0.000000001617 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247029294 IErMin= 5 ErrMin= 7.07D-07 ErrMax= 7.07D-07 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-03 0.203D-02 0.106D+00 0.289D+00 0.604D+00 Coeff: -0.994D-03 0.203D-02 0.106D+00 0.289D+00 0.604D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=2.39D-06 DE=-1.62D-09 OVMax= 3.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.51D-08 CP: 1.00D+00 1.10D+00 7.99D-01 7.27D-01 8.26D-01 E= -1122.53247029345 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247029345 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-03-0.945D-02 0.377D-02 0.305D-01 0.335D+00 0.640D+00 Coeff: 0.630D-03-0.945D-02 0.377D-02 0.305D-01 0.335D+00 0.640D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=6.77D-07 DE=-5.09D-10 OVMax= 1.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.10D+00 8.03D-01 7.31D-01 8.62D-01 CP: 6.82D-01 E= -1122.53247029424 Delta-E= -0.000000000792 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247029424 IErMin= 7 ErrMin= 6.18D-08 ErrMax= 6.18D-08 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.520D-02-0.186D-02 0.650D-02 0.161D+00 0.342D+00 Coeff-Com: 0.497D+00 Coeff: 0.376D-03-0.520D-02-0.186D-02 0.650D-02 0.161D+00 0.342D+00 Coeff: 0.497D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=1.93D-07 DE=-7.92D-10 OVMax= 2.90D-07 SCF Done: E(RB+HF-LYP) = -1122.53247029 A.U. after 7 cycles Convg = 0.5549D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056617263D+02 PE=-5.321730750397D+03 EE= 2.175523984605D+03 Leave Link 502 at Sat May 24 07:21:20 2008, MaxMem= 62914560 cpu: 346.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:21:47 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:21:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:24:28 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57523463D+00 1.42660803D-01-1.92068115D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003175 0.000002482 0.000001505 2 6 -0.000003682 0.000002927 -0.000002171 3 6 -0.000010121 -0.000001231 0.000002571 4 6 -0.000001834 -0.000004925 0.000000571 5 6 0.000009786 0.000003947 0.000000168 6 7 -0.000026719 -0.000006877 -0.000003351 7 1 -0.000009839 -0.000002727 0.000001090 8 1 -0.000002943 0.000007657 -0.000004149 9 1 -0.000010638 0.000004507 -0.000004815 10 1 -0.000001965 -0.000006925 0.000005703 11 1 0.000004715 -0.000003213 0.000005573 12 47 0.000034525 -0.000006630 0.000012187 13 47 0.000005595 0.000012568 -0.000013147 14 47 -0.000008170 0.000014600 0.000001197 15 47 0.000008209 -0.000014199 -0.000005935 16 47 0.000007125 -0.000021405 0.000015763 17 47 0.000002780 0.000019443 -0.000012761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034525 RMS 0.000010098 Leave Link 716 at Sat May 24 07:24:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021162 RMS 0.000005444 Search for a local minimum. Step number 61 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 Trust test= 1.67D+00 RLast= 6.30D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00022 0.00133 0.00160 0.00249 0.00476 Eigenvalues --- 0.00659 0.01099 0.01359 0.01885 0.02001 Eigenvalues --- 0.02017 0.02032 0.02070 0.02110 0.02134 Eigenvalues --- 0.02407 0.02495 0.03209 0.03573 0.05402 Eigenvalues --- 0.06129 0.07162 0.08586 0.11154 0.15776 Eigenvalues --- 0.15977 0.16007 0.16018 0.16423 0.17001 Eigenvalues --- 0.19552 0.22068 0.22249 0.25012 0.35285 Eigenvalues --- 0.35401 0.35406 0.35413 0.35422 0.41475 Eigenvalues --- 0.41988 0.44481 0.45800 0.51164 0.52610 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92997190D-08. Quartic linear search produced a step of 0.28415. Iteration 1 RMS(Cart)= 0.00105333 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.00000 0.00000 0.00000 -0.00001 2.64803 R2 2.58481 0.00000 0.00001 0.00001 0.00001 2.58482 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66136 0.00000 0.00000 0.00000 0.00000 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64773 0.00000 0.00000 -0.00001 -0.00001 2.64772 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58488 0.00001 0.00000 0.00002 0.00002 2.58490 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15024 0.00000 -0.00003 -0.00010 -0.00012 4.15012 R13 5.37385 0.00001 0.00000 0.00032 0.00031 5.37416 R14 5.78954 0.00000 0.00002 -0.00035 -0.00033 5.78921 R15 5.54924 -0.00001 -0.00001 -0.00025 -0.00026 5.54899 R16 5.19654 -0.00001 -0.00003 -0.00013 -0.00015 5.19639 R17 5.58921 -0.00001 -0.00009 -0.00039 -0.00049 5.58872 R18 5.32760 0.00000 -0.00001 0.00015 0.00014 5.32774 R19 5.31176 -0.00001 0.00001 -0.00007 -0.00006 5.31170 R20 9.59081 0.00000 -0.00008 -0.00012 -0.00020 9.59061 R21 5.12497 -0.00002 -0.00002 -0.00037 -0.00039 5.12459 A1 2.12843 0.00000 0.00000 0.00000 0.00000 2.12843 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10703 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 A4 2.07879 0.00000 0.00000 0.00001 0.00001 2.07880 A5 2.08802 0.00000 0.00000 -0.00001 -0.00001 2.08801 A6 2.11637 0.00000 0.00000 0.00000 0.00000 2.11637 A7 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 A8 2.10365 0.00000 0.00000 0.00001 0.00001 2.10366 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07864 0.00000 0.00000 0.00000 0.00001 2.07865 A11 2.11630 0.00000 0.00000 0.00000 0.00000 2.11631 A12 2.08824 0.00000 0.00000 -0.00001 -0.00001 2.08823 A13 2.12868 0.00000 0.00000 0.00001 0.00001 2.12868 A14 2.10720 0.00000 0.00000 0.00000 0.00001 2.10721 A15 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04729 A16 2.07591 0.00000 0.00000 -0.00001 -0.00002 2.07590 A17 2.10178 0.00002 -0.00003 0.00005 0.00001 2.10179 A18 2.10473 -0.00001 0.00004 -0.00003 0.00001 2.10474 A19 2.59373 0.00000 -0.00007 -0.00028 -0.00036 2.59337 A20 2.42957 0.00001 -0.00004 0.00027 0.00024 2.42980 A21 1.06167 0.00001 0.00000 0.00001 0.00001 1.06168 A22 0.97909 0.00001 0.00000 0.00010 0.00010 0.97920 A23 2.07376 -0.00001 0.00015 -0.00012 0.00002 2.07379 A24 2.34181 0.00000 -0.00049 0.00043 -0.00006 2.34175 A25 2.80414 -0.00001 -0.00017 0.00050 0.00033 2.80448 A26 1.38304 0.00000 -0.00020 0.00020 0.00000 1.38303 A27 1.54265 0.00000 -0.00003 0.00006 0.00002 1.54267 A28 3.82653 -0.00001 -0.00026 0.00057 0.00031 3.82684 A29 3.75244 0.00000 -0.00054 0.00209 0.00142 3.75386 A30 2.99415 0.00000 0.00049 -0.00051 -0.00003 2.99412 A31 3.54905 -0.00001 -0.00049 0.00050 0.00001 3.54906 D1 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D2 3.13933 0.00000 0.00000 0.00001 0.00002 3.13934 D3 -3.13786 0.00000 -0.00001 0.00001 0.00000 -3.13786 D4 0.00076 0.00000 -0.00001 0.00001 0.00000 0.00076 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.09987 0.00000 0.00004 -0.00005 -0.00001 -3.09989 D7 3.13869 0.00000 0.00001 -0.00001 0.00000 3.13869 D8 0.03879 0.00000 0.00005 -0.00005 0.00000 0.03879 D9 -0.00098 0.00000 0.00000 -0.00001 -0.00001 -0.00099 D10 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D11 -3.13955 0.00000 -0.00001 -0.00001 -0.00001 -3.13956 D12 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D13 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D14 3.13911 0.00000 0.00000 -0.00001 0.00000 3.13911 D15 -3.13907 0.00000 0.00000 -0.00001 -0.00001 -3.13907 D16 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D17 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D18 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13816 D19 -3.13843 0.00000 0.00000 0.00001 0.00001 -3.13842 D20 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 D21 -0.00047 0.00000 -0.00001 0.00001 0.00000 -0.00047 D22 3.09935 0.00000 -0.00004 0.00005 0.00001 3.09936 D23 -3.13858 0.00000 -0.00001 0.00002 0.00001 -3.13857 D24 -0.03875 0.00000 -0.00004 0.00006 0.00002 -0.03874 D25 0.09766 0.00000 0.00041 -0.00181 -0.00141 0.09626 D26 -1.89180 0.00000 0.00065 -0.00175 -0.00110 -1.89290 D27 -3.00154 0.00000 0.00044 -0.00185 -0.00141 -3.00295 D28 1.29219 0.00000 0.00068 -0.00179 -0.00111 1.29108 D29 2.65628 -0.00001 0.00017 -0.00023 -0.00007 2.65621 D30 -2.53652 -0.00001 -0.00014 -0.00039 -0.00055 -2.53707 D31 0.22290 -0.00002 -0.00042 0.00025 -0.00017 0.22272 D32 1.69413 0.00000 0.00021 -0.00025 -0.00004 1.69409 D33 -1.18435 -0.00001 -0.00069 0.00094 0.00026 -1.18409 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-3.826409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:24:32 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433523 -0.449717 -0.896841 2 6 0 0.673944 -0.677448 0.464745 3 6 0 1.853666 -0.173408 1.045769 4 6 0 2.757932 0.544324 0.239062 5 6 0 2.457829 0.736428 -1.115984 6 7 0 1.311602 0.247640 -1.680185 7 1 0 2.061878 -0.333963 2.099194 8 1 0 -0.468185 -0.823045 -1.370438 9 1 0 -0.049308 -1.233803 1.051438 10 1 0 3.676693 0.951075 0.648107 11 1 0 3.133872 1.287838 -1.760790 12 47 0 0.847962 0.642592 -3.790188 13 47 0 -1.009540 0.484496 -5.937831 14 47 0 1.759891 -0.256415 -6.573229 15 47 0 0.870386 2.491318 -5.936752 16 47 0 3.121077 -0.913502 -8.953136 17 47 0 3.397480 -2.530289 -6.793613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401278 0.000000 3 C 2.422166 1.408328 0.000000 4 C 2.771510 2.426245 1.408408 0.000000 5 C 2.356433 2.771281 2.421981 1.401112 0.000000 6 N 1.367829 2.421388 2.811039 2.421446 1.367872 7 H 3.411916 2.171582 1.085742 2.171628 3.411728 8 H 1.084779 2.166461 3.413367 3.855907 3.325396 9 H 2.154927 1.084819 2.178481 3.420860 3.855550 10 H 3.855805 3.420849 2.178537 1.084844 2.154929 11 H 3.325265 3.855723 3.413347 2.166461 1.084832 12 Ag 3.120313 4.458390 5.006374 4.460101 3.122794 13 Ag 5.326046 6.721400 7.576375 7.235429 5.944437 14 Ag 5.832494 7.133696 7.620027 6.931419 5.590561 15 Ag 5.851601 7.145546 7.538116 6.744945 5.370234 16 Ag 8.505405 9.733481 10.106046 9.314163 8.036362 17 Ag 6.919952 7.970849 8.330315 7.701999 6.617391 6 7 8 9 10 6 N 0.000000 7 H 3.896779 0.000000 8 H 2.099988 4.321894 0.000000 9 H 3.392420 2.522818 2.491920 0.000000 10 H 3.392554 2.522816 4.939842 4.338139 0.000000 11 H 2.099804 4.321908 4.193210 4.939629 2.492158 12 Ag 2.196147 6.091968 3.120180 5.269468 5.272129 13 Ag 4.855034 8.642758 4.781612 7.261163 8.096485 14 Ag 4.939323 8.678026 5.688095 7.897090 7.568346 15 Ag 4.831886 8.601063 5.798964 7.972274 7.321754 16 Ag 7.584079 11.118082 8.389773 10.499782 9.796388 17 Ag 6.181821 9.256873 6.875236 8.666374 8.220527 11 12 13 14 15 11 H 0.000000 12 Ag 3.124129 0.000000 13 Ag 5.938089 2.843885 0.000000 14 Ag 5.237567 3.063518 2.936397 0.000000 15 Ag 4.900040 2.833024 2.749810 2.957424 0.000000 16 Ag 7.521695 5.851881 5.301741 2.819317 5.075134 17 Ag 6.322729 5.058436 5.407690 2.810831 5.686559 16 17 16 Ag 0.000000 17 Ag 2.711814 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2019653 0.0976946 0.0764078 Leave Link 202 at Sat May 24 07:24:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8858529772 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:24:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:24:53 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:24:53 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 Sat May 24 07:24:55 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246916504 DIIS: error= 8.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246916504 IErMin= 1 ErrMin= 8.12D-05 ErrMax= 8.12D-05 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=2.24D-04 OVMax= 3.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.16D-06 CP: 1.00D+00 E= -1122.53247032678 Delta-E= -0.000001161734 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247032678 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.64D-05 DE=-1.16D-06 OVMax= 4.73D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247034419 Delta-E= -0.000000017408 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247034419 IErMin= 3 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.395D+00 0.643D+00 Coeff: -0.383D-01 0.395D+00 0.643D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=1.73D-05 DE=-1.74D-08 OVMax= 2.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.10D+00 7.33D-01 E= -1122.53247034490 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247034490 IErMin= 4 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-02 0.693D-01 0.395D+00 0.544D+00 Coeff: -0.824D-02 0.693D-01 0.395D+00 0.544D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=5.08D-06 DE=-7.19D-10 OVMax= 7.97D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.11D+00 7.83D-01 6.91D-01 E= -1122.53247034497 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247034497 IErMin= 5 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.496D-02 0.145D+00 0.238D+00 0.613D+00 Coeff: -0.130D-02 0.496D-02 0.145D+00 0.238D+00 0.613D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.17D-06 DE=-6.32D-11 OVMax= 2.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.11D+00 7.99D-01 6.80D-01 7.86D-01 E= -1122.53247034666 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247034666 IErMin= 6 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-03-0.834D-02 0.295D-01 0.644D-01 0.391D+00 0.523D+00 Coeff: 0.483D-03-0.834D-02 0.295D-01 0.644D-01 0.391D+00 0.523D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=8.17D-07 DE=-1.70D-09 OVMax= 1.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.11D+00 8.02D-01 6.83D-01 8.24D-01 CP: 6.56D-01 E= -1122.53247034585 Delta-E= 0.000000000813 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53247034666 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 7.92D-13 BMatP= 7.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.568D-02 0.137D-03 0.128D-01 0.167D+00 0.317D+00 Coeff-Com: 0.508D+00 Coeff: 0.438D-03-0.568D-02 0.137D-03 0.128D-01 0.167D+00 0.317D+00 Coeff: 0.508D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=2.33D-07 DE= 8.13D-10 OVMax= 3.84D-07 SCF Done: E(RB+HF-LYP) = -1122.53247035 A.U. after 7 cycles Convg = 0.6470D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056262938D+02 PE=-5.321764576038D+03 EE= 2.175540626421D+03 Leave Link 502 at Sat May 24 07:30:39 2008, MaxMem= 62914560 cpu: 342.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:31:06 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:31:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:33:47 2008, MaxMem= 62914560 cpu: 159.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57477583D+00 1.42535277D-01-1.92068114D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007100 0.000004510 -0.000004573 2 6 -0.000005586 0.000001410 0.000000858 3 6 -0.000009127 -0.000001073 -0.000000149 4 6 -0.000000095 -0.000004048 0.000003667 5 6 0.000002915 0.000002817 -0.000007534 6 7 -0.000020332 -0.000007929 0.000013438 7 1 -0.000010176 -0.000002915 0.000001494 8 1 -0.000003113 0.000007823 -0.000004408 9 1 -0.000010514 0.000004935 -0.000004617 10 1 -0.000002359 -0.000007584 0.000006322 11 1 0.000005361 -0.000003241 0.000005907 12 47 0.000024527 -0.000003154 -0.000000575 13 47 0.000002999 0.000009494 -0.000008503 14 47 -0.000004414 0.000007859 -0.000005470 15 47 0.000012021 -0.000006161 -0.000001032 16 47 0.000005098 -0.000011290 0.000005457 17 47 0.000005695 0.000008548 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024527 RMS 0.000007508 Leave Link 716 at Sat May 24 07:33:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015547 RMS 0.000004088 Search for a local minimum. Step number 62 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 Trust test= 1.35D+01 RLast= 3.16D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00020 0.00131 0.00154 0.00271 0.00477 Eigenvalues --- 0.00624 0.01136 0.01346 0.01860 0.01999 Eigenvalues --- 0.02015 0.02032 0.02060 0.02106 0.02129 Eigenvalues --- 0.02251 0.02413 0.02939 0.03249 0.04417 Eigenvalues --- 0.06174 0.06988 0.09084 0.11362 0.15108 Eigenvalues --- 0.15972 0.16008 0.16019 0.16329 0.16426 Eigenvalues --- 0.19803 0.22054 0.22383 0.25157 0.35286 Eigenvalues --- 0.35402 0.35407 0.35413 0.35423 0.41501 Eigenvalues --- 0.42091 0.44477 0.45836 0.51072 0.53403 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62710546D-07. Quartic linear search produced a step of -0.00230. Iteration 1 RMS(Cart)= 0.01240455 RMS(Int)= 0.00009758 Iteration 2 RMS(Cart)= 0.00006607 RMS(Int)= 0.00006168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00000 0.00000 -0.00001 0.00000 2.64803 R2 2.58482 -0.00001 0.00000 0.00003 0.00003 2.58485 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66136 0.00000 0.00000 0.00002 0.00003 2.66138 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00000 -0.00002 -0.00002 2.66148 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64772 0.00000 0.00000 -0.00002 -0.00003 2.64769 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58490 0.00000 0.00000 0.00002 0.00002 2.58493 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15012 0.00000 0.00000 -0.00013 -0.00013 4.14998 R13 5.37416 0.00001 0.00000 0.00019 0.00022 5.37438 R14 5.78921 0.00000 0.00000 -0.00027 -0.00030 5.78891 R15 5.54899 0.00000 0.00000 0.00055 0.00055 5.54954 R16 5.19639 0.00000 0.00000 -0.00037 -0.00039 5.19600 R17 5.58872 -0.00001 0.00000 -0.00101 -0.00097 5.58775 R18 5.32774 0.00000 0.00000 -0.00005 -0.00002 5.32772 R19 5.31170 0.00000 0.00000 0.00027 0.00027 5.31197 R20 9.59061 0.00000 0.00000 0.00011 0.00008 9.59069 R21 5.12459 -0.00001 0.00000 -0.00040 -0.00041 5.12418 A1 2.12843 0.00000 0.00000 -0.00001 -0.00001 2.12842 A2 2.10703 0.00000 0.00000 0.00001 0.00001 2.10704 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04772 A4 2.07880 0.00000 0.00000 0.00002 0.00002 2.07882 A5 2.08801 0.00000 0.00000 -0.00001 0.00000 2.08801 A6 2.11637 0.00000 0.00000 -0.00001 -0.00002 2.11635 A7 2.07591 0.00000 0.00000 -0.00001 -0.00001 2.07590 A8 2.10366 0.00000 0.00000 0.00001 0.00001 2.10367 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A11 2.11631 0.00000 0.00000 0.00003 0.00003 2.11634 A12 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08819 A13 2.12868 0.00000 0.00000 0.00002 0.00003 2.12871 A14 2.10721 0.00000 0.00000 -0.00002 -0.00002 2.10718 A15 2.04729 0.00000 0.00000 0.00000 -0.00001 2.04728 A16 2.07590 0.00000 0.00000 -0.00003 -0.00003 2.07587 A17 2.10179 0.00001 0.00000 0.00023 0.00027 2.10206 A18 2.10474 -0.00002 0.00000 -0.00021 -0.00025 2.10449 A19 2.59337 0.00000 0.00000 -0.00055 -0.00050 2.59287 A20 2.42980 0.00001 0.00000 -0.00005 -0.00009 2.42972 A21 1.06168 0.00000 0.00000 0.00006 0.00003 1.06172 A22 0.97920 0.00000 0.00000 0.00015 0.00013 0.97933 A23 2.07379 -0.00001 0.00000 0.00071 0.00079 2.07458 A24 2.34175 0.00000 0.00000 -0.00535 -0.00536 2.33640 A25 2.80448 -0.00001 0.00000 -0.00455 -0.00455 2.79993 A26 1.38303 0.00000 0.00000 -0.00221 -0.00221 1.38082 A27 1.54267 0.00000 0.00000 -0.00105 -0.00104 1.54163 A28 3.82684 -0.00001 0.00000 -0.00540 -0.00543 3.82141 A29 3.75386 0.00000 0.00000 -0.01405 -0.01351 3.74035 A30 2.99412 0.00000 0.00000 0.00507 0.00506 2.99918 A31 3.54906 -0.00001 0.00000 -0.00667 -0.00668 3.54237 D1 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D2 3.13934 0.00000 0.00000 -0.00005 -0.00004 3.13930 D3 -3.13786 0.00000 0.00000 -0.00004 -0.00004 -3.13790 D4 0.00076 0.00000 0.00000 -0.00004 -0.00004 0.00072 D5 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D6 -3.09989 0.00000 0.00000 0.00033 0.00032 -3.09956 D7 3.13869 0.00000 0.00000 0.00005 0.00005 3.13874 D8 0.03879 0.00000 0.00000 0.00032 0.00033 0.03912 D9 -0.00099 0.00000 0.00000 -0.00001 -0.00001 -0.00099 D10 3.13864 0.00000 0.00000 0.00001 0.00001 3.13865 D11 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D13 0.00056 0.00000 0.00000 0.00004 0.00004 0.00060 D14 3.13911 0.00000 0.00000 0.00003 0.00003 3.13914 D15 -3.13907 0.00000 0.00000 0.00003 0.00002 -3.13905 D16 -0.00052 0.00000 0.00000 0.00002 0.00002 -0.00051 D17 0.00018 0.00000 0.00000 -0.00003 -0.00002 0.00015 D18 3.13816 0.00000 0.00000 0.00001 0.00001 3.13817 D19 -3.13842 0.00000 0.00000 -0.00002 -0.00002 -3.13844 D20 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D21 -0.00047 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D22 3.09936 0.00000 0.00000 -0.00028 -0.00028 3.09908 D23 -3.13857 0.00000 0.00000 -0.00006 -0.00005 -3.13862 D24 -0.03874 0.00000 0.00000 -0.00032 -0.00031 -0.03905 D25 0.09626 0.00000 0.00000 0.01559 0.01561 0.11187 D26 -1.89290 0.00000 0.00000 0.01644 0.01646 -1.87645 D27 -3.00295 0.00000 0.00000 0.01586 0.01588 -2.98707 D28 1.29108 0.00000 0.00000 0.01671 0.01673 1.30780 D29 2.65621 0.00000 0.00000 0.00060 0.00062 2.65683 D30 -2.53707 0.00000 0.00000 -0.00091 -0.00086 -2.53794 D31 0.22272 -0.00001 0.00000 -0.00679 -0.00677 0.21595 D32 1.69409 0.00000 0.00000 0.00196 0.00197 1.69605 D33 -1.18409 -0.00001 0.00000 -0.01054 -0.01054 -1.19463 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.040233 0.001800 NO RMS Displacement 0.012398 0.001200 NO Predicted change in Energy=-1.813559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:33:52 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439482 -0.456768 -0.901068 2 6 0 0.677865 -0.686442 0.460550 3 6 0 1.851908 -0.174711 1.046368 4 6 0 2.752717 0.552446 0.244269 5 6 0 2.454914 0.746039 -1.111058 6 7 0 1.314198 0.249802 -1.679935 7 1 0 2.058411 -0.336604 2.099924 8 1 0 -0.457873 -0.835923 -1.378291 9 1 0 -0.042600 -1.250178 1.043616 10 1 0 3.667081 0.965303 0.657035 11 1 0 3.128400 1.304615 -1.752364 12 47 0 0.853653 0.647850 -3.789961 13 47 0 -1.005782 0.502396 -5.936980 14 47 0 1.758235 -0.259453 -6.572534 15 47 0 0.889203 2.494719 -5.938005 16 47 0 3.099787 -0.932081 -8.959226 17 47 0 3.391103 -2.536889 -6.793010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401278 0.000000 3 C 2.422192 1.408342 0.000000 4 C 2.771528 2.426239 1.408396 0.000000 5 C 2.356439 2.771256 2.421959 1.401098 0.000000 6 N 1.367846 2.421394 2.811063 2.421465 1.367884 7 H 3.411939 2.171599 1.085741 2.171619 3.411706 8 H 1.084779 2.166467 3.413394 3.855925 3.325409 9 H 2.154925 1.084820 2.178485 3.420850 3.855526 10 H 3.855823 3.420860 2.178547 1.084845 2.154897 11 H 3.325276 3.855700 3.413319 2.166435 1.084834 12 Ag 3.120484 4.458484 5.006316 4.459883 3.122531 13 Ag 5.326274 6.721339 7.575752 7.234408 5.943510 14 Ag 5.826111 7.128379 7.619950 6.936640 5.596794 15 Ag 5.855276 7.148843 7.538842 6.742820 5.367379 16 Ag 8.499238 9.729246 10.111515 9.328912 8.051440 17 Ag 6.910424 7.962409 8.330958 7.711993 6.628624 6 7 8 9 10 6 N 0.000000 7 H 3.896801 0.000000 8 H 2.100005 4.321919 0.000000 9 H 3.392429 2.522827 2.491926 0.000000 10 H 3.392555 2.522837 4.939860 4.338149 0.000000 11 H 2.099811 4.321875 4.193231 4.939608 2.492091 12 Ag 2.196077 6.091907 3.120550 5.269653 5.271805 13 Ag 4.854745 8.642050 4.782567 7.261402 8.095121 14 Ag 4.939032 8.677995 5.676584 7.888618 7.576965 15 Ag 4.832333 8.601846 5.805065 7.977190 7.317806 16 Ag 7.587704 11.124022 8.374769 10.489644 9.818064 17 Ag 6.182453 9.257517 6.857630 8.652090 8.236789 11 12 13 14 15 11 H 0.000000 12 Ag 3.123718 0.000000 13 Ag 5.936837 2.844002 0.000000 14 Ag 5.249543 3.063361 2.936688 0.000000 15 Ag 4.893868 2.833070 2.749604 2.956908 0.000000 16 Ag 7.546024 5.853427 5.295979 2.819306 5.075176 17 Ag 6.343050 5.059598 5.413192 2.810976 5.683980 16 17 16 Ag 0.000000 17 Ag 2.711598 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2021108 0.0976786 0.0763735 Leave Link 202 at Sat May 24 07:33:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8630874945 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:33:56 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:34:13 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:34:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.06594490267 Leave Link 401 at Sat May 24 07:34:50 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53231740526 DIIS: error= 9.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53231740526 IErMin= 1 ErrMin= 9.14D-04 ErrMax= 9.14D-04 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 5.19D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=2.46D-03 OVMax= 4.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.19D-05 CP: 1.00D+00 E= -1122.53246812749 Delta-E= -0.000150722233 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246812749 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 5.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.943D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.942D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.91D-04 DE=-1.51D-04 OVMax= 5.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247023223 Delta-E= -0.000002104738 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247023223 IErMin= 3 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 7.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.398D+00 0.639D+00 Coeff: -0.378D-01 0.398D+00 0.639D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=1.57D-04 DE=-2.10D-06 OVMax= 3.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.10D+00 8.19D-01 E= -1122.53247031681 Delta-E= -0.000000084587 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247031681 IErMin= 4 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.550D-01 0.438D+00 0.514D+00 Coeff: -0.674D-02 0.550D-01 0.438D+00 0.514D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=6.44D-05 DE=-8.46D-08 OVMax= 1.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.10D+00 8.56D-01 6.00D-01 E= -1122.53247043420 Delta-E= -0.000000117387 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247043420 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.258D-02 0.146D+00 0.204D+00 0.648D+00 Coeff: -0.100D-02 0.258D-02 0.146D+00 0.204D+00 0.648D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.40D-05 DE=-1.17D-07 OVMax= 2.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 1.10D+00 8.69D-01 6.05D-01 8.31D-01 E= -1122.53247043572 Delta-E= -0.000000001515 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247043572 IErMin= 6 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.992D-02 0.837D-02 0.317D-01 0.429D+00 0.540D+00 Coeff: 0.705D-03-0.992D-02 0.837D-02 0.317D-01 0.429D+00 0.540D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=8.65D-06 DE=-1.51D-09 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.10D+00 8.72D-01 6.12D-01 8.73D-01 CP: 6.12D-01 E= -1122.53247043635 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247043635 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-03-0.664D-02-0.143D-02 0.118D-01 0.250D+00 0.352D+00 Coeff-Com: 0.393D+00 Coeff: 0.509D-03-0.664D-02-0.143D-02 0.118D-01 0.250D+00 0.352D+00 Coeff: 0.393D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=2.36D-06 DE=-6.35D-10 OVMax= 3.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.10D+00 8.72D-01 6.13D-01 8.79D-01 CP: 6.09D-01 5.60D-01 E= -1122.53247043562 Delta-E= 0.000000000727 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247043635 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.221D-02-0.218D-02 0.214D-02 0.759D-01 0.112D+00 Coeff-Com: 0.199D+00 0.615D+00 Coeff: 0.178D-03-0.221D-02-0.218D-02 0.214D-02 0.759D-01 0.112D+00 Coeff: 0.199D+00 0.615D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=3.68D-07 DE= 7.27D-10 OVMax= 6.45D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.10D+00 8.72D-01 6.14D-01 8.80D-01 CP: 6.06D-01 5.57D-01 8.21D-01 E= -1122.53247043551 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247043635 IErMin= 9 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 3.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-05-0.329D-04-0.547D-03-0.570D-03-0.171D-02-0.481D-03 Coeff-Com: 0.306D-01 0.232D+00 0.741D+00 Coeff: 0.673D-05-0.329D-04-0.547D-03-0.570D-03-0.171D-02-0.481D-03 Coeff: 0.306D-01 0.232D+00 0.741D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=8.89D-08 DE= 1.15D-10 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -1122.53247044 A.U. after 9 cycles Convg = 0.4221D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056147329D+02 PE=-5.321719164971D+03 EE= 2.175517992309D+03 Leave Link 502 at Sat May 24 07:42:19 2008, MaxMem= 62914560 cpu: 447.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:42:46 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:42:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:45:27 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57504580D+00 1.43280225D-01-1.92091444D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019207 0.000013734 -0.000008673 2 6 -0.000004441 0.000000187 0.000004249 3 6 -0.000015731 -0.000002339 -0.000004256 4 6 0.000006301 -0.000002910 0.000011131 5 6 -0.000001435 0.000005489 -0.000031429 6 7 -0.000019061 -0.000012908 0.000042186 7 1 -0.000010767 -0.000003648 0.000002334 8 1 -0.000002772 0.000009067 -0.000005503 9 1 -0.000010431 0.000005444 -0.000004078 10 1 -0.000004074 -0.000009029 0.000008126 11 1 0.000006377 -0.000003151 0.000006607 12 47 0.000008601 -0.000010613 -0.000011952 13 47 -0.000001543 -0.000002657 0.000001583 14 47 0.000001623 0.000007189 -0.000025196 15 47 0.000021720 0.000005616 -0.000001361 16 47 0.000001826 -0.000000685 -0.000005970 17 47 0.000004599 0.000001216 0.000022201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042186 RMS 0.000011884 Leave Link 716 at Sat May 24 07:45:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020700 RMS 0.000006712 Search for a local minimum. Step number 63 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 Trust test= 4.94D-01 RLast= 3.94D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00019 0.00134 0.00149 0.00244 0.00472 Eigenvalues --- 0.00616 0.01145 0.01334 0.01868 0.02000 Eigenvalues --- 0.02016 0.02033 0.02062 0.02106 0.02129 Eigenvalues --- 0.02254 0.02416 0.02853 0.03235 0.04408 Eigenvalues --- 0.06147 0.06949 0.09334 0.11152 0.14269 Eigenvalues --- 0.15974 0.16009 0.16019 0.16153 0.16433 Eigenvalues --- 0.19594 0.22068 0.22337 0.25107 0.35286 Eigenvalues --- 0.35402 0.35407 0.35413 0.35422 0.41612 Eigenvalues --- 0.42089 0.44475 0.45836 0.51071 0.53280 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96109376D-08. Quartic linear search produced a step of -0.35555. Iteration 1 RMS(Cart)= 0.00443176 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00000 0.00000 0.00000 0.00000 2.64803 R2 2.58485 -0.00002 -0.00001 -0.00002 -0.00003 2.58483 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66138 -0.00001 -0.00001 -0.00001 -0.00002 2.66137 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66148 0.00001 0.00001 0.00001 0.00001 2.66150 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64769 0.00001 0.00001 0.00001 0.00002 2.64771 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58493 0.00000 -0.00001 0.00000 -0.00001 2.58492 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.14998 0.00002 0.00005 0.00006 0.00010 4.15009 R13 5.37438 0.00000 -0.00008 0.00008 0.00000 5.37439 R14 5.78891 0.00000 0.00011 -0.00010 0.00000 5.78892 R15 5.54954 0.00000 -0.00020 -0.00003 -0.00022 5.54931 R16 5.19600 0.00001 0.00014 -0.00003 0.00011 5.19611 R17 5.58775 0.00000 0.00035 -0.00031 0.00003 5.58778 R18 5.32772 0.00000 0.00001 -0.00015 -0.00014 5.32757 R19 5.31197 -0.00001 -0.00010 0.00000 -0.00010 5.31188 R20 9.59069 0.00000 -0.00003 -0.00026 -0.00029 9.59041 R21 5.12418 0.00001 0.00014 -0.00013 0.00001 5.12419 A1 2.12842 0.00001 0.00000 0.00000 0.00001 2.12843 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04772 0.00000 0.00000 0.00000 0.00000 2.04771 A4 2.07882 0.00000 -0.00001 -0.00001 -0.00001 2.07881 A5 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A6 2.11635 0.00000 0.00001 0.00001 0.00001 2.11637 A7 2.07590 0.00000 0.00000 0.00000 0.00001 2.07591 A8 2.10367 0.00000 0.00000 0.00000 -0.00001 2.10366 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07865 0.00000 0.00000 0.00000 0.00000 2.07864 A11 2.11634 0.00000 -0.00001 -0.00001 -0.00002 2.11632 A12 2.08819 0.00001 0.00001 0.00001 0.00002 2.08821 A13 2.12871 -0.00001 -0.00001 -0.00001 -0.00002 2.12869 A14 2.10718 0.00000 0.00001 0.00000 0.00001 2.10719 A15 2.04728 0.00001 0.00000 0.00001 0.00002 2.04730 A16 2.07587 0.00001 0.00001 0.00001 0.00002 2.07589 A17 2.10206 0.00001 -0.00010 0.00006 -0.00004 2.10202 A18 2.10449 -0.00002 0.00009 -0.00007 0.00002 2.10451 A19 2.59287 0.00000 0.00018 0.00015 0.00032 2.59319 A20 2.42972 0.00000 0.00003 0.00000 0.00003 2.42975 A21 1.06172 0.00000 -0.00001 0.00003 0.00003 1.06175 A22 0.97933 0.00001 -0.00005 0.00007 0.00003 0.97936 A23 2.07458 -0.00002 -0.00028 0.00003 -0.00027 2.07431 A24 2.33640 0.00001 0.00191 -0.00051 0.00139 2.33778 A25 2.79993 -0.00002 0.00162 -0.00037 0.00125 2.80118 A26 1.38082 0.00000 0.00079 -0.00021 0.00058 1.38140 A27 1.54163 -0.00001 0.00037 -0.00008 0.00029 1.54193 A28 3.82141 -0.00001 0.00193 -0.00041 0.00153 3.82293 A29 3.74035 0.00001 0.00480 -0.00033 0.00444 3.74479 A30 2.99918 -0.00001 -0.00180 0.00041 -0.00138 2.99780 A31 3.54237 -0.00001 0.00238 -0.00094 0.00145 3.54382 D1 0.00068 0.00000 0.00001 0.00000 0.00002 0.00070 D2 3.13930 0.00000 0.00001 0.00000 0.00001 3.13932 D3 -3.13790 0.00000 0.00001 0.00000 0.00002 -3.13788 D4 0.00072 0.00000 0.00002 0.00000 0.00002 0.00074 D5 0.00006 0.00000 -0.00002 -0.00001 -0.00002 0.00004 D6 -3.09956 0.00000 -0.00011 -0.00013 -0.00024 -3.09981 D7 3.13874 0.00000 -0.00002 -0.00001 -0.00003 3.13872 D8 0.03912 0.00000 -0.00012 -0.00013 -0.00025 0.03887 D9 -0.00099 0.00000 0.00000 0.00000 0.00001 -0.00099 D10 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D11 -3.13957 0.00000 0.00000 0.00001 0.00001 -3.13956 D12 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D13 0.00060 0.00000 -0.00001 0.00000 -0.00002 0.00058 D14 3.13914 0.00000 -0.00001 0.00000 -0.00001 3.13912 D15 -3.13905 0.00000 -0.00001 -0.00001 -0.00002 -3.13907 D16 -0.00051 0.00000 -0.00001 -0.00001 -0.00001 -0.00052 D17 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 D18 3.13817 0.00000 0.00000 -0.00001 -0.00001 3.13816 D19 -3.13844 0.00000 0.00001 0.00000 0.00000 -3.13844 D20 -0.00042 0.00000 -0.00001 -0.00001 -0.00001 -0.00044 D21 -0.00049 0.00000 0.00001 0.00001 0.00001 -0.00047 D22 3.09908 0.00000 0.00010 0.00013 0.00023 3.09931 D23 -3.13862 0.00000 0.00002 0.00001 0.00003 -3.13859 D24 -0.03905 0.00000 0.00011 0.00014 0.00025 -0.03880 D25 0.11187 0.00000 -0.00555 0.00006 -0.00549 0.10638 D26 -1.87645 0.00000 -0.00585 -0.00023 -0.00608 -1.88253 D27 -2.98707 0.00000 -0.00565 -0.00006 -0.00571 -2.99278 D28 1.30780 -0.00001 -0.00595 -0.00035 -0.00630 1.30150 D29 2.65683 0.00000 -0.00022 -0.00005 -0.00027 2.65656 D30 -2.53794 0.00000 0.00031 0.00023 0.00054 -2.53740 D31 0.21595 -0.00001 0.00241 -0.00024 0.00217 0.21812 D32 1.69605 0.00000 -0.00070 0.00017 -0.00053 1.69553 D33 -1.19463 -0.00001 0.00375 -0.00095 0.00279 -1.19183 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012621 0.001800 NO RMS Displacement 0.004434 0.001200 NO Predicted change in Energy=-1.697581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:45:31 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437184 -0.454188 -0.899422 2 6 0 0.676401 -0.683201 0.462163 3 6 0 1.852574 -0.174306 1.046156 4 6 0 2.754609 0.549433 0.242332 5 6 0 2.455872 0.742530 -1.112870 6 7 0 1.313086 0.249029 -1.679960 7 1 0 2.059775 -0.335753 2.099644 8 1 0 -0.461807 -0.831188 -1.375268 9 1 0 -0.045058 -1.244253 1.046587 10 1 0 3.670617 0.960038 0.653694 11 1 0 3.130258 1.298513 -1.755482 12 47 0 0.851487 0.645888 -3.790036 13 47 0 -1.007016 0.496145 -5.937570 14 47 0 1.759013 -0.258301 -6.572667 15 47 0 0.882765 2.493489 -5.937642 16 47 0 3.106466 -0.925925 -8.957350 17 47 0 3.394476 -2.533828 -6.792979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401279 0.000000 3 C 2.422175 1.408334 0.000000 4 C 2.771518 2.426244 1.408403 0.000000 5 C 2.356437 2.771273 2.421973 1.401108 0.000000 6 N 1.367831 2.421386 2.811044 2.421453 1.367879 7 H 3.411924 2.171587 1.085742 2.171626 3.411720 8 H 1.084778 2.166464 3.413377 3.855914 3.325401 9 H 2.154927 1.084820 2.178484 3.420858 3.855543 10 H 3.855813 3.420855 2.178542 1.084844 2.154916 11 H 3.325274 3.855717 3.413334 2.166447 1.084834 12 Ag 3.120492 4.458512 5.006361 4.459952 3.122597 13 Ag 5.326517 6.721705 7.576225 7.234904 5.943906 14 Ag 5.828492 7.130317 7.619861 6.934541 5.594342 15 Ag 5.854145 7.147828 7.538640 6.743532 5.368328 16 Ag 8.501636 9.730948 10.109763 9.323874 8.046296 17 Ag 6.914080 7.965540 8.330477 7.707888 6.624133 6 7 8 9 10 6 N 0.000000 7 H 3.896784 0.000000 8 H 2.099989 4.321903 0.000000 9 H 3.392419 2.522821 2.491924 0.000000 10 H 3.392555 2.522828 4.939849 4.338145 0.000000 11 H 2.099817 4.321893 4.193223 4.939624 2.492124 12 Ag 2.196131 6.091955 3.120513 5.269663 5.271899 13 Ag 4.855016 8.642573 4.782642 7.261735 8.095690 14 Ag 4.939111 8.677871 5.680951 7.891756 7.573564 15 Ag 4.832249 8.601624 5.803155 7.975652 7.319105 16 Ag 7.586642 11.122094 8.380305 10.493436 9.810570 17 Ag 6.182187 9.256981 6.864510 8.657493 8.230206 11 12 13 14 15 11 H 0.000000 12 Ag 3.123800 0.000000 13 Ag 5.937229 2.844003 0.000000 14 Ag 5.244927 3.063363 2.936571 0.000000 15 Ag 4.895881 2.833164 2.749664 2.956926 0.000000 16 Ag 7.537612 5.852918 5.297366 2.819231 5.075024 17 Ag 6.335063 5.059155 5.411616 2.810925 5.684559 16 17 16 Ag 0.000000 17 Ag 2.711605 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2020663 0.0976887 0.0763844 Leave Link 202 at Sat May 24 07:45:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8784577457 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:45:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:45:58 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:45:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 07:46:00 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53245015385 DIIS: error= 3.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53245015385 IErMin= 1 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 6.93D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=9.00D-04 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.26D-05 CP: 1.00D+00 E= -1122.53247016314 Delta-E= -0.000020009295 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247016314 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.05D-04 DE=-2.00D-05 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247043911 Delta-E= -0.000000275970 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247043911 IErMin= 3 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-01 0.427D+00 0.613D+00 Coeff: -0.404D-01 0.427D+00 0.613D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=5.90D-05 DE=-2.76D-07 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 8.02D-01 E= -1122.53247045476 Delta-E= -0.000000015645 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247045476 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-02 0.544D-01 0.420D+00 0.533D+00 Coeff: -0.668D-02 0.544D-01 0.420D+00 0.533D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=2.53D-05 DE=-1.56D-08 OVMax= 6.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.10D+00 8.43D-01 6.12D-01 E= -1122.53247047114 Delta-E= -0.000000016385 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247047114 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.415D-03 0.117D+00 0.178D+00 0.706D+00 Coeff: -0.639D-03-0.415D-03 0.117D+00 0.178D+00 0.706D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=5.80D-06 DE=-1.64D-08 OVMax= 8.60D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.10D+00 8.56D-01 6.15D-01 8.36D-01 E= -1122.53247047125 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247047125 IErMin= 6 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-03-0.101D-01 0.241D-02 0.222D-01 0.445D+00 0.540D+00 Coeff: 0.757D-03-0.101D-01 0.241D-02 0.222D-01 0.445D+00 0.540D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.89D-06 DE=-1.02D-10 OVMax= 3.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.10D+00 8.58D-01 6.21D-01 8.86D-01 CP: 6.10D-01 E= -1122.53247047204 Delta-E= -0.000000000790 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247047204 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.557D-02-0.231D-02 0.772D-02 0.226D+00 0.287D+00 Coeff-Com: 0.487D+00 Coeff: 0.435D-03-0.557D-02-0.231D-02 0.772D-02 0.226D+00 0.287D+00 Coeff: 0.487D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=5.91D-07 DE=-7.90D-10 OVMax= 8.70D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 9.83D-09 CP: 1.00D+00 1.10D+00 8.58D-01 6.23D-01 8.89D-01 CP: 6.00D-01 7.01D-01 E= -1122.53247047148 Delta-E= 0.000000000555 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247047204 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.00D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.194D-02-0.203D-02 0.139D-02 0.728D-01 0.946D-01 Coeff-Com: 0.331D+00 0.504D+00 Coeff: 0.158D-03-0.194D-02-0.203D-02 0.139D-02 0.728D-01 0.946D-01 Coeff: 0.331D+00 0.504D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=2.32D-07 DE= 5.55D-10 OVMax= 3.63D-07 SCF Done: E(RB+HF-LYP) = -1122.53247047 A.U. after 8 cycles Convg = 0.5564D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056155180D+02 PE=-5.321749598803D+03 EE= 2.175533055068D+03 Leave Link 502 at Sat May 24 07:52:37 2008, MaxMem= 62914560 cpu: 395.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 07:53:04 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 07:53:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 07:55:45 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57515994D+00 1.43170974D-01-1.92084688D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009466 0.000007484 -0.000006406 2 6 -0.000005752 0.000001363 0.000001899 3 6 -0.000010440 -0.000001109 -0.000001572 4 6 0.000001686 -0.000003625 0.000005997 5 6 0.000000694 0.000002847 -0.000013599 6 7 -0.000013941 -0.000007791 0.000020686 7 1 -0.000010203 -0.000002782 0.000001781 8 1 -0.000003069 0.000008252 -0.000005227 9 1 -0.000010257 0.000005292 -0.000004327 10 1 -0.000002982 -0.000007993 0.000007206 11 1 0.000005487 -0.000003570 0.000005804 12 47 0.000012339 -0.000004415 -0.000007756 13 47 0.000000296 0.000000549 0.000000525 14 47 -0.000002028 0.000005298 -0.000017669 15 47 0.000018033 0.000002535 0.000003424 16 47 0.000004674 -0.000001921 -0.000010025 17 47 0.000005997 -0.000000416 0.000019258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020686 RMS 0.000008035 Leave Link 716 at Sat May 24 07:55:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015653 RMS 0.000004664 Search for a local minimum. Step number 64 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Trust test= 2.12D+00 RLast= 1.35D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00021 0.00118 0.00146 0.00236 0.00453 Eigenvalues --- 0.00604 0.01046 0.01307 0.01884 0.02001 Eigenvalues --- 0.02008 0.02032 0.02037 0.02091 0.02119 Eigenvalues --- 0.02224 0.02422 0.02500 0.03291 0.04173 Eigenvalues --- 0.05825 0.06138 0.08079 0.11205 0.13648 Eigenvalues --- 0.15953 0.16007 0.16019 0.16051 0.16427 Eigenvalues --- 0.19669 0.22034 0.22161 0.24989 0.35286 Eigenvalues --- 0.35402 0.35406 0.35414 0.35422 0.41386 Eigenvalues --- 0.42010 0.44475 0.45815 0.51047 0.52859 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06660027D-08. Quartic linear search produced a step of -0.10856. Iteration 1 RMS(Cart)= 0.00200950 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00000 0.00000 0.00001 0.00001 2.64804 R2 2.58483 -0.00001 0.00000 -0.00004 -0.00003 2.58479 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66137 0.00000 0.00000 -0.00001 -0.00001 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00000 0.00001 0.00000 2.66150 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64771 0.00001 0.00000 0.00002 0.00001 2.64772 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58492 0.00000 0.00000 -0.00001 0.00000 2.58491 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15009 0.00001 -0.00001 0.00012 0.00011 4.15020 R13 5.37439 0.00000 0.00000 0.00016 0.00016 5.37454 R14 5.78892 0.00000 0.00000 0.00011 0.00011 5.78903 R15 5.54931 0.00000 0.00002 0.00004 0.00006 5.54938 R16 5.19611 0.00001 -0.00001 0.00005 0.00004 5.19615 R17 5.58778 -0.00001 0.00000 -0.00050 -0.00050 5.58728 R18 5.32757 0.00000 0.00002 -0.00031 -0.00030 5.32728 R19 5.31188 -0.00001 0.00001 0.00003 0.00004 5.31192 R20 9.59041 0.00000 0.00003 0.00004 0.00007 9.59047 R21 5.12419 0.00001 0.00000 -0.00004 -0.00004 5.12415 A1 2.12843 0.00000 0.00000 0.00000 0.00000 2.12843 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 A4 2.07881 0.00000 0.00000 -0.00001 -0.00001 2.07880 A5 2.08801 0.00000 0.00000 0.00001 0.00001 2.08801 A6 2.11637 0.00000 0.00000 0.00001 0.00001 2.11637 A7 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 A8 2.10366 0.00000 0.00000 -0.00001 -0.00001 2.10365 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07864 0.00000 0.00000 -0.00001 0.00000 2.07864 A11 2.11632 0.00000 0.00000 -0.00001 -0.00001 2.11632 A12 2.08821 0.00000 0.00000 0.00002 0.00001 2.08823 A13 2.12869 0.00000 0.00000 -0.00002 -0.00002 2.12867 A14 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A15 2.04730 0.00000 0.00000 0.00003 0.00003 2.04733 A16 2.07589 0.00000 0.00000 0.00003 0.00002 2.07591 A17 2.10202 0.00001 0.00000 0.00013 0.00014 2.10216 A18 2.10451 -0.00001 0.00000 -0.00015 -0.00016 2.10435 A19 2.59319 0.00000 -0.00004 0.00003 -0.00001 2.59318 A20 2.42975 0.00000 0.00000 0.00018 0.00017 2.42992 A21 1.06175 0.00000 0.00000 0.00002 0.00001 1.06176 A22 0.97936 0.00000 0.00000 0.00007 0.00007 0.97943 A23 2.07431 -0.00001 0.00003 0.00003 0.00006 2.07437 A24 2.33778 0.00001 -0.00015 -0.00145 -0.00160 2.33618 A25 2.80118 -0.00002 -0.00014 -0.00109 -0.00123 2.79995 A26 1.38140 0.00000 -0.00006 -0.00069 -0.00075 1.38064 A27 1.54193 -0.00001 -0.00003 -0.00032 -0.00036 1.54157 A28 3.82293 -0.00001 -0.00017 -0.00115 -0.00131 3.82162 A29 3.74479 0.00001 -0.00048 -0.00154 -0.00203 3.74277 A30 2.99780 -0.00001 0.00015 0.00128 0.00143 2.99922 A31 3.54382 -0.00001 -0.00016 -0.00246 -0.00262 3.54120 D1 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D2 3.13932 0.00000 0.00000 -0.00001 -0.00001 3.13930 D3 -3.13788 0.00000 0.00000 0.00001 0.00001 -3.13788 D4 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 -3.09981 0.00000 0.00003 -0.00016 -0.00013 -3.09994 D7 3.13872 0.00000 0.00000 -0.00002 -0.00002 3.13870 D8 0.03887 0.00000 0.00003 -0.00018 -0.00015 0.03872 D9 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D10 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D11 -3.13956 0.00000 0.00000 0.00001 0.00001 -3.13955 D12 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D13 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D14 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D15 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D16 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D17 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00014 D18 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13814 D19 -3.13844 0.00000 0.00000 -0.00001 -0.00001 -3.13845 D20 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00045 D21 -0.00047 0.00000 0.00000 0.00002 0.00001 -0.00046 D22 3.09931 0.00000 -0.00003 0.00018 0.00015 3.09947 D23 -3.13859 0.00000 0.00000 0.00002 0.00001 -3.13858 D24 -0.03880 0.00000 -0.00003 0.00018 0.00015 -0.03865 D25 0.10638 0.00000 0.00060 0.00196 0.00255 0.10893 D26 -1.88253 0.00000 0.00066 0.00155 0.00221 -1.88032 D27 -2.99278 0.00000 0.00062 0.00179 0.00241 -2.99037 D28 1.30150 0.00000 0.00068 0.00138 0.00207 1.30357 D29 2.65656 0.00000 0.00003 -0.00021 -0.00018 2.65638 D30 -2.53740 0.00000 -0.00006 0.00017 0.00012 -2.53728 D31 0.21812 -0.00001 -0.00024 -0.00118 -0.00142 0.21670 D32 1.69553 0.00000 0.00006 0.00055 0.00061 1.69613 D33 -1.19183 -0.00001 -0.00030 -0.00278 -0.00308 -1.19491 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009300 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-4.216543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 07:55:50 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437883 -0.455148 -0.899843 2 6 0 0.676846 -0.684438 0.461742 3 6 0 1.852261 -0.174510 1.046351 4 6 0 2.753814 0.550516 0.243141 5 6 0 2.455353 0.743832 -1.112098 6 7 0 1.313303 0.249309 -1.679774 7 1 0 2.059258 -0.336158 2.099850 8 1 0 -0.460532 -0.832917 -1.376166 9 1 0 -0.044226 -1.246484 1.045689 10 1 0 3.669229 0.961936 0.655007 11 1 0 3.129373 1.300804 -1.754238 12 47 0 0.852420 0.646441 -3.790016 13 47 0 -1.006149 0.498804 -5.937748 14 47 0 1.759138 -0.258610 -6.572696 15 47 0 0.886014 2.493917 -5.937811 16 47 0 3.101544 -0.929412 -8.959146 17 47 0 3.395176 -2.533759 -6.792919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401282 0.000000 3 C 2.422168 1.408331 0.000000 4 C 2.771518 2.426251 1.408406 0.000000 5 C 2.356436 2.771284 2.421978 1.401115 0.000000 6 N 1.367814 2.421374 2.811024 2.421446 1.367876 7 H 3.411916 2.171580 1.085743 2.171628 3.411727 8 H 1.084778 2.166468 3.413372 3.855913 3.325395 9 H 2.154932 1.084820 2.178484 3.420865 3.855554 10 H 3.855812 3.420856 2.178539 1.084843 2.154930 11 H 3.325279 3.855728 3.413336 2.166448 1.084834 12 Ag 3.120648 4.458645 5.006405 4.459917 3.122519 13 Ag 5.326888 6.722054 7.576378 7.234873 5.943815 14 Ag 5.828002 7.129937 7.620081 6.935395 5.595332 15 Ag 5.854821 7.148424 7.538744 6.743119 5.367786 16 Ag 8.501317 9.730997 10.111407 9.327014 8.049439 17 Ag 6.913360 7.964886 8.330714 7.709101 6.625526 6 7 8 9 10 6 N 0.000000 7 H 3.896765 0.000000 8 H 2.099972 4.321898 0.000000 9 H 3.392407 2.522814 2.491933 0.000000 10 H 3.392554 2.522821 4.939847 4.338144 0.000000 11 H 2.099832 4.321896 4.193223 4.939635 2.492135 12 Ag 2.196190 6.092001 3.120739 5.269837 5.271829 13 Ag 4.855147 8.642734 4.783221 7.262211 8.095559 14 Ag 4.939376 8.678084 5.679849 7.890995 7.574818 15 Ag 4.832362 8.601733 5.804275 7.976541 7.318368 16 Ag 7.587915 11.123835 8.378501 10.492527 9.814856 17 Ag 6.182549 9.257185 6.862984 8.656231 8.232046 11 12 13 14 15 11 H 0.000000 12 Ag 3.123636 0.000000 13 Ag 5.936961 2.844086 0.000000 14 Ag 5.246604 3.063423 2.936605 0.000000 15 Ag 4.894739 2.833253 2.749683 2.956659 0.000000 16 Ag 7.542237 5.853356 5.295450 2.819073 5.075059 17 Ag 6.337415 5.059318 5.412893 2.810947 5.683716 16 17 16 Ag 0.000000 17 Ag 2.711584 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2021181 0.0976830 0.0763741 Leave Link 202 at Sat May 24 07:55:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8689594410 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 07:55:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 07:56:10 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 07:56:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 07:56:12 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246733516 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246733516 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.30D-04 OVMax= 5.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -1122.53247048365 Delta-E= -0.000003148493 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247048365 IErMin= 2 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-01 0.109D+01 Coeff: -0.899D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=4.72D-05 DE=-3.15D-06 OVMax= 7.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247052734 Delta-E= -0.000000043691 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247052734 IErMin= 3 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.329D+00 0.702D+00 Coeff: -0.306D-01 0.329D+00 0.702D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.81D-05 DE=-4.37D-08 OVMax= 2.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.10D+00 8.65D-01 E= -1122.53247052851 Delta-E= -0.000000001165 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247052851 IErMin= 3 ErrMin= 3.47D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.494D-01 0.449D+00 0.508D+00 Coeff: -0.611D-02 0.494D-01 0.449D+00 0.508D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=8.35D-06 DE=-1.17D-09 OVMax= 1.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.10D+00 8.91D-01 6.07D-01 E= -1122.53247053093 Delta-E= -0.000000002420 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247053093 IErMin= 5 ErrMin= 8.35D-07 ErrMax= 8.35D-07 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.205D-02 0.169D+00 0.241D+00 0.589D+00 Coeff: -0.103D-02 0.205D-02 0.169D+00 0.241D+00 0.589D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=2.21D-06 DE=-2.42D-09 OVMax= 4.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.50D-08 CP: 1.00D+00 1.10D+00 9.00D-01 6.29D-01 7.99D-01 E= -1122.53247053083 Delta-E= 0.000000000101 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53247053093 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.905D-02 0.166D-01 0.518D-01 0.384D+00 0.556D+00 Coeff: 0.567D-03-0.905D-02 0.166D-01 0.518D-01 0.384D+00 0.556D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.23D-06 DE= 1.01D-10 OVMax= 1.59D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 9.03D-01 6.35D-01 8.26D-01 CP: 6.51D-01 E= -1122.53247053082 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1122.53247053093 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.570D-02 0.401D-03 0.176D-01 0.198D+00 0.344D+00 Coeff-Com: 0.445D+00 Coeff: 0.408D-03-0.570D-02 0.401D-03 0.176D-01 0.198D+00 0.344D+00 Coeff: 0.445D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.24D-09 MaxDP=3.34D-07 DE= 1.18D-11 OVMax= 5.52D-07 SCF Done: E(RB+HF-LYP) = -1122.53247053 A.U. after 7 cycles Convg = 0.9239D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056220656D+02 PE=-5.321730643724D+03 EE= 2.175523591687D+03 Leave Link 502 at Sat May 24 08:01:59 2008, MaxMem= 62914560 cpu: 345.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15684. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:02:26 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:02:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:05:07 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57557322D+00 1.43259192D-01-1.92094878D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001160 0.000003203 -0.000002482 2 6 -0.000006388 0.000002890 -0.000000856 3 6 -0.000007655 -0.000000991 0.000000942 4 6 -0.000001732 -0.000003301 0.000001639 5 6 0.000003766 0.000000149 0.000001198 6 7 -0.000004490 -0.000000990 0.000000459 7 1 -0.000009722 -0.000002035 0.000001325 8 1 -0.000003111 0.000007364 -0.000005382 9 1 -0.000010100 0.000005112 -0.000004390 10 1 -0.000002308 -0.000007102 0.000006462 11 1 0.000004713 -0.000004296 0.000004656 12 47 0.000005934 -0.000003166 -0.000005300 13 47 0.000003783 0.000000708 0.000005453 14 47 -0.000005539 0.000003387 -0.000015736 15 47 0.000016753 0.000003362 0.000007081 16 47 0.000008321 -0.000001950 -0.000018011 17 47 0.000006614 -0.000002345 0.000022944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022944 RMS 0.000006867 Leave Link 716 at Sat May 24 08:05:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017436 RMS 0.000004437 Search for a local minimum. Step number 65 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Trust test= 1.41D+00 RLast= 7.31D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00018 0.00095 0.00144 0.00252 0.00439 Eigenvalues --- 0.00552 0.00976 0.01070 0.01660 0.01876 Eigenvalues --- 0.02000 0.02018 0.02033 0.02076 0.02114 Eigenvalues --- 0.02157 0.02386 0.02433 0.03347 0.03846 Eigenvalues --- 0.05144 0.06104 0.07846 0.11895 0.14978 Eigenvalues --- 0.15952 0.16007 0.16021 0.16295 0.16427 Eigenvalues --- 0.19306 0.22049 0.22385 0.25184 0.35287 Eigenvalues --- 0.35402 0.35406 0.35419 0.35424 0.41643 Eigenvalues --- 0.42185 0.44476 0.45875 0.51022 0.53700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.11489415D-08. Quartic linear search produced a step of 1.97420. Iteration 1 RMS(Cart)= 0.00381764 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.00000 0.00001 0.00002 0.00003 2.64807 R2 2.58479 0.00000 -0.00006 -0.00003 -0.00010 2.58470 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66136 0.00000 -0.00001 -0.00001 -0.00002 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00001 0.00001 0.00001 2.66151 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64772 0.00000 0.00003 0.00000 0.00003 2.64775 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58491 0.00000 -0.00001 0.00001 0.00000 2.58491 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15020 0.00000 0.00022 0.00007 0.00028 4.15048 R13 5.37454 0.00000 0.00031 -0.00009 0.00022 5.37477 R14 5.78903 0.00000 0.00022 -0.00034 -0.00012 5.78891 R15 5.54938 0.00000 0.00013 0.00007 0.00019 5.54957 R16 5.19615 0.00001 0.00007 0.00017 0.00024 5.19639 R17 5.58728 -0.00001 -0.00100 -0.00039 -0.00138 5.58589 R18 5.32728 0.00000 -0.00059 -0.00012 -0.00070 5.32657 R19 5.31192 -0.00001 0.00008 -0.00009 -0.00001 5.31190 R20 9.59047 0.00001 0.00013 0.00119 0.00131 9.59178 R21 5.12415 0.00002 -0.00008 0.00016 0.00009 5.12424 A1 2.12843 0.00000 0.00000 0.00000 0.00000 2.12843 A2 2.10704 0.00000 0.00000 0.00000 0.00001 2.10705 A3 2.04771 0.00000 -0.00001 0.00000 0.00000 2.04771 A4 2.07880 0.00000 -0.00002 0.00000 -0.00002 2.07877 A5 2.08801 0.00000 0.00001 0.00000 0.00001 2.08802 A6 2.11637 0.00000 0.00001 0.00000 0.00001 2.11639 A7 2.07592 0.00000 0.00002 0.00001 0.00003 2.07594 A8 2.10365 0.00000 -0.00002 0.00000 -0.00002 2.10363 A9 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10361 A10 2.07864 0.00000 -0.00001 -0.00001 -0.00002 2.07862 A11 2.11632 0.00000 -0.00002 -0.00001 -0.00003 2.11629 A12 2.08823 0.00000 0.00003 0.00002 0.00005 2.08827 A13 2.12867 0.00000 -0.00004 -0.00001 -0.00004 2.12863 A14 2.10718 0.00000 -0.00002 -0.00001 -0.00002 2.10716 A15 2.04733 0.00000 0.00005 0.00001 0.00006 2.04739 A16 2.07591 0.00000 0.00005 0.00001 0.00006 2.07597 A17 2.10216 0.00000 0.00027 0.00018 0.00046 2.10261 A18 2.10435 0.00000 -0.00031 -0.00019 -0.00050 2.10386 A19 2.59318 0.00000 -0.00002 -0.00001 -0.00003 2.59316 A20 2.42992 0.00000 0.00034 -0.00020 0.00014 2.43006 A21 1.06176 0.00000 0.00003 -0.00004 -0.00002 1.06174 A22 0.97943 0.00000 0.00013 0.00004 0.00016 0.97959 A23 2.07437 -0.00001 0.00012 -0.00071 -0.00056 2.07381 A24 2.33618 0.00001 -0.00316 0.00009 -0.00306 2.33312 A25 2.79995 -0.00002 -0.00242 -0.00054 -0.00296 2.79700 A26 1.38064 0.00000 -0.00149 -0.00019 -0.00168 1.37896 A27 1.54157 -0.00001 -0.00070 -0.00046 -0.00116 1.54041 A28 3.82162 -0.00001 -0.00259 -0.00020 -0.00280 3.81882 A29 3.74277 0.00001 -0.00400 0.00104 -0.00291 3.73986 A30 2.99922 -0.00001 0.00281 -0.00018 0.00261 3.00184 A31 3.54120 0.00000 -0.00517 -0.00162 -0.00680 3.53440 D1 0.00069 0.00000 -0.00002 0.00000 -0.00001 0.00067 D2 3.13930 0.00000 -0.00003 -0.00001 -0.00003 3.13927 D3 -3.13788 0.00000 0.00001 0.00004 0.00005 -3.13783 D4 0.00074 0.00000 0.00000 0.00003 0.00003 0.00077 D5 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 D6 -3.09994 0.00000 -0.00027 -0.00020 -0.00047 -3.10041 D7 3.13870 0.00000 -0.00003 -0.00007 -0.00010 3.13860 D8 0.03872 0.00000 -0.00029 -0.00024 -0.00053 0.03819 D9 -0.00098 0.00000 0.00002 0.00003 0.00004 -0.00094 D10 3.13867 0.00000 0.00003 0.00000 0.00003 3.13870 D11 -3.13955 0.00000 0.00003 0.00004 0.00006 -3.13948 D12 0.00011 0.00000 0.00004 0.00001 0.00005 0.00016 D13 0.00058 0.00000 0.00001 -0.00003 -0.00002 0.00056 D14 3.13912 0.00000 0.00000 -0.00003 -0.00003 3.13909 D15 -3.13907 0.00000 -0.00001 -0.00001 -0.00001 -3.13908 D16 -0.00053 0.00000 -0.00001 -0.00001 -0.00002 -0.00055 D17 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00011 D18 3.13814 0.00000 -0.00003 -0.00004 -0.00007 3.13807 D19 -3.13845 0.00000 -0.00002 0.00001 -0.00002 -3.13846 D20 -0.00045 0.00000 -0.00002 -0.00004 -0.00006 -0.00050 D21 -0.00046 0.00000 0.00003 0.00003 0.00006 -0.00040 D22 3.09947 0.00000 0.00030 0.00021 0.00051 3.09998 D23 -3.13858 0.00000 0.00002 0.00007 0.00010 -3.13848 D24 -0.03865 0.00000 0.00030 0.00025 0.00055 -0.03810 D25 0.10893 0.00000 0.00504 -0.00073 0.00431 0.11324 D26 -1.88032 0.00000 0.00436 -0.00042 0.00394 -1.87637 D27 -2.99037 0.00000 0.00476 -0.00091 0.00386 -2.98651 D28 1.30357 0.00000 0.00408 -0.00059 0.00349 1.30706 D29 2.65638 0.00000 -0.00036 0.00041 0.00004 2.65642 D30 -2.53728 0.00001 0.00023 -0.00002 0.00021 -2.53707 D31 0.21670 -0.00001 -0.00280 -0.00038 -0.00318 0.21352 D32 1.69613 0.00000 0.00120 -0.00021 0.00098 1.69711 D33 -1.19491 -0.00001 -0.00608 -0.00075 -0.00682 -1.20173 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.017884 0.001800 NO RMS Displacement 0.003817 0.001200 NO Predicted change in Energy=-1.036949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:05:12 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438877 -0.456776 -0.900618 2 6 0 0.677726 -0.686833 0.460872 3 6 0 1.851981 -0.175268 1.046360 4 6 0 2.752505 0.552158 0.244155 5 6 0 2.454194 0.746135 -1.111037 6 7 0 1.313280 0.249953 -1.679546 7 1 0 2.058879 -0.337487 2.099793 8 1 0 -0.458679 -0.835718 -1.377624 9 1 0 -0.042551 -1.250690 1.044051 10 1 0 3.666981 0.964897 0.656782 11 1 0 3.127405 1.304990 -1.752388 12 47 0 0.853749 0.647875 -3.790090 13 47 0 -1.004729 0.503979 -5.938312 14 47 0 1.759399 -0.258609 -6.572582 15 47 0 0.891899 2.495025 -5.938189 16 47 0 3.092080 -0.937169 -8.961848 17 47 0 3.397706 -2.532342 -6.790451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401296 0.000000 3 C 2.422154 1.408321 0.000000 4 C 2.771520 2.426267 1.408413 0.000000 5 C 2.356432 2.771306 2.421984 1.401129 0.000000 6 N 1.367762 2.421339 2.810974 2.421429 1.367875 7 H 3.411906 2.171563 1.085745 2.171630 3.411736 8 H 1.084776 2.166484 3.413363 3.855914 3.325381 9 H 2.154950 1.084818 2.178483 3.420882 3.855574 10 H 3.855814 3.420854 2.178526 1.084841 2.154969 11 H 3.325284 3.855750 3.413336 2.166446 1.084833 12 Ag 3.121125 4.459048 5.006524 4.459772 3.122243 13 Ag 5.327796 6.722964 7.576795 7.234779 5.943515 14 Ag 5.827026 7.129017 7.619961 6.936246 5.596492 15 Ag 5.856234 7.149690 7.538975 6.742252 5.366635 16 Ag 8.500218 9.730336 10.113485 9.331875 8.054542 17 Ag 6.910338 7.961525 8.328305 7.708183 6.625282 6 7 8 9 10 6 N 0.000000 7 H 3.896717 0.000000 8 H 2.099923 4.321893 0.000000 9 H 3.392371 2.522804 2.491962 0.000000 10 H 3.392562 2.522792 4.939848 4.338137 0.000000 11 H 2.099871 4.321895 4.193218 4.939655 2.492169 12 Ag 2.196340 6.092126 3.121459 5.270372 5.271570 13 Ag 4.855387 8.643199 4.784646 7.263473 8.095220 14 Ag 4.939582 8.677903 5.678073 7.889509 7.576249 15 Ag 4.832593 8.601983 5.806605 7.978423 7.316830 16 Ag 7.589817 11.125962 8.374881 10.490101 9.821731 17 Ag 6.181209 9.254527 6.859222 8.652018 8.231917 11 12 13 14 15 11 H 0.000000 12 Ag 3.123066 0.000000 13 Ag 5.936169 2.844205 0.000000 14 Ag 5.248863 3.063361 2.936705 0.000000 15 Ag 4.892299 2.833328 2.749811 2.955928 0.000000 16 Ag 7.550155 5.854022 5.291741 2.818701 5.075753 17 Ag 6.338790 5.058425 5.415424 2.810939 5.681534 16 17 16 Ag 0.000000 17 Ag 2.711632 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2021679 0.0977043 0.0763626 Leave Link 202 at Sat May 24 08:05:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8950885971 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:05:16 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= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:05:33 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:05:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 08:05:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246001642 DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246001642 IErMin= 1 ErrMin= 2.13D-04 ErrMax= 2.13D-04 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.48D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=6.95D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 1.00D+00 E= -1122.53247047858 Delta-E= -0.000010462166 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247047858 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-01 0.109D+01 Coeff: -0.875D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=9.73D-05 DE=-1.05D-05 OVMax= 1.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247062315 Delta-E= -0.000000144566 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247062315 IErMin= 3 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 4.93D-09 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.283D+00 0.744D+00 Coeff: -0.263D-01 0.283D+00 0.744D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=2.48D-05 DE=-1.45D-07 OVMax= 5.74D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.10D+00 8.69D-01 E= -1122.53247062672 Delta-E= -0.000000003567 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247062672 IErMin= 4 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.416D-01 0.439D+00 0.525D+00 Coeff: -0.537D-02 0.416D-01 0.439D+00 0.525D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=1.22D-05 DE=-3.57D-09 OVMax= 1.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.10D+00 8.98D-01 6.55D-01 E= -1122.53247063066 Delta-E= -0.000000003940 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247063066 IErMin= 5 ErrMin= 7.30D-07 ErrMax= 7.30D-07 EMaxC= 1.00D-01 BMatC= 8.55D-11 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.532D-02 0.121D+00 0.204D+00 0.681D+00 Coeff: -0.216D-03-0.532D-02 0.121D+00 0.204D+00 0.681D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.48D-06 DE=-3.94D-09 OVMax= 5.07D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 1.10D+00 9.07D-01 6.67D-01 8.22D-01 E= -1122.53247063024 Delta-E= 0.000000000422 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53247063066 IErMin= 6 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 8.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03-0.807D-02 0.163D-01 0.547D-01 0.403D+00 0.533D+00 Coeff: 0.485D-03-0.807D-02 0.163D-01 0.547D-01 0.403D+00 0.533D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.27D-06 DE= 4.22D-10 OVMax= 2.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.10D+00 9.09D-01 6.69D-01 8.49D-01 CP: 7.07D-01 E= -1122.53247063006 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1122.53247063066 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.451D-02-0.109D-02 0.148D-01 0.182D+00 0.337D+00 Coeff-Com: 0.471D+00 Coeff: 0.319D-03-0.451D-02-0.109D-02 0.148D-01 0.182D+00 0.337D+00 Coeff: 0.471D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=4.79D-07 DE= 1.73D-10 OVMax= 8.46D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 8.53D-09 CP: 1.00D+00 1.10D+00 9.09D-01 6.72D-01 8.57D-01 CP: 6.87D-01 5.82D-01 E= -1122.53247062906 Delta-E= 0.000000001006 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1122.53247063066 IErMin= 8 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.205D-02-0.190D-02 0.459D-02 0.774D-01 0.159D+00 Coeff-Com: 0.276D+00 0.488D+00 Coeff: 0.153D-03-0.205D-02-0.190D-02 0.459D-02 0.774D-01 0.159D+00 Coeff: 0.276D+00 0.488D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=1.57D-07 DE= 1.01D-09 OVMax= 2.47D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 1.10D+00 9.09D-01 6.73D-01 8.56D-01 CP: 6.89D-01 5.81D-01 8.25D-01 E= -1122.53247062985 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -1122.53247063066 IErMin= 9 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 3.14D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.169D-03-0.828D-03-0.697D-03 0.364D-02 0.150D-01 Coeff-Com: 0.547D-01 0.280D+00 0.648D+00 Coeff: 0.171D-04-0.169D-03-0.828D-03-0.697D-03 0.364D-02 0.150D-01 Coeff: 0.547D-01 0.280D+00 0.648D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.45D-09 MaxDP=4.45D-08 DE=-7.87D-10 OVMax= 8.70D-08 SCF Done: E(RB+HF-LYP) = -1122.53247063 A.U. after 9 cycles Convg = 0.1448D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056379891D+02 PE=-5.321782190576D+03 EE= 2.175548993360D+03 Leave Link 502 at Sat May 24 08:12:57 2008, MaxMem= 62914560 cpu: 435.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:13:24 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:13:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:16:04 2008, MaxMem= 62914560 cpu: 158.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57645155D+00 1.43801865D-01-1.92102359D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023329 -0.000009959 0.000011402 2 6 -0.000008430 0.000007019 -0.000010645 3 6 -0.000001843 -0.000000072 0.000007785 4 6 -0.000009937 -0.000003426 -0.000007408 5 6 0.000009289 -0.000005721 0.000039585 6 7 0.000027403 0.000023640 -0.000053640 7 1 -0.000009197 -0.000000782 0.000000157 8 1 -0.000002232 0.000004040 -0.000005856 9 1 -0.000010082 0.000004395 -0.000004371 10 1 -0.000000797 -0.000004805 0.000003586 11 1 0.000004113 -0.000007083 0.000000912 12 47 -0.000009495 -0.000007081 0.000011221 13 47 0.000012917 0.000005753 0.000013023 14 47 -0.000013797 -0.000004296 -0.000007770 15 47 0.000008733 0.000009350 0.000011116 16 47 0.000017570 -0.000006405 -0.000031434 17 47 0.000009114 -0.000004566 0.000022337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053640 RMS 0.000014436 Leave Link 716 at Sat May 24 08:16:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028150 RMS 0.000007630 Search for a local minimum. Step number 66 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Trust test= 9.55D-01 RLast= 1.47D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00016 0.00089 0.00142 0.00249 0.00405 Eigenvalues --- 0.00543 0.00891 0.01076 0.01587 0.01873 Eigenvalues --- 0.02000 0.02018 0.02033 0.02075 0.02113 Eigenvalues --- 0.02157 0.02373 0.02437 0.03378 0.03745 Eigenvalues --- 0.04974 0.06066 0.07810 0.11870 0.15458 Eigenvalues --- 0.15950 0.16008 0.16022 0.16425 0.16652 Eigenvalues --- 0.19933 0.22041 0.22731 0.25650 0.35289 Eigenvalues --- 0.35402 0.35407 0.35422 0.35424 0.41675 Eigenvalues --- 0.42394 0.44476 0.45961 0.51028 0.55449 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.18883574D-08. Quartic linear search produced a step of 0.77002. Iteration 1 RMS(Cart)= 0.00729243 RMS(Int)= 0.00003758 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64807 0.00000 0.00002 -0.00001 0.00002 2.64808 R2 2.58470 0.00002 -0.00007 0.00004 -0.00004 2.58466 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66134 0.00001 -0.00001 0.00001 0.00000 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66151 0.00000 0.00001 -0.00001 0.00000 2.66151 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64775 -0.00001 0.00002 -0.00001 0.00000 2.64775 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58491 0.00001 0.00000 0.00000 0.00000 2.58491 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15048 -0.00002 0.00022 -0.00012 0.00010 4.15058 R13 5.37477 -0.00001 0.00017 -0.00019 -0.00001 5.37476 R14 5.78891 0.00000 -0.00009 0.00020 0.00010 5.78902 R15 5.54957 0.00000 0.00015 0.00016 0.00031 5.54987 R16 5.19639 0.00000 0.00019 -0.00001 0.00017 5.19656 R17 5.58589 0.00000 -0.00106 -0.00054 -0.00159 5.58430 R18 5.32657 0.00001 -0.00054 -0.00007 -0.00060 5.32597 R19 5.31190 0.00000 -0.00001 0.00005 0.00004 5.31194 R20 9.59178 0.00001 0.00101 0.00090 0.00189 9.59367 R21 5.12424 0.00002 0.00007 0.00019 0.00026 5.12451 A1 2.12843 0.00000 0.00000 0.00000 0.00000 2.12842 A2 2.10705 0.00000 0.00001 0.00000 0.00001 2.10706 A3 2.04771 0.00000 0.00000 0.00000 0.00000 2.04770 A4 2.07877 0.00000 -0.00002 0.00001 -0.00001 2.07876 A5 2.08802 0.00000 0.00001 0.00000 0.00001 2.08803 A6 2.11639 0.00000 0.00001 -0.00001 0.00000 2.11639 A7 2.07594 0.00000 0.00002 -0.00001 0.00001 2.07596 A8 2.10363 0.00000 -0.00001 0.00000 -0.00001 2.10362 A9 2.10361 0.00000 -0.00001 0.00000 0.00000 2.10360 A10 2.07862 0.00000 -0.00001 0.00001 -0.00001 2.07862 A11 2.11629 0.00000 -0.00002 0.00001 -0.00001 2.11628 A12 2.08827 0.00000 0.00004 -0.00002 0.00002 2.08829 A13 2.12863 0.00001 -0.00003 0.00002 -0.00001 2.12862 A14 2.10716 0.00000 -0.00002 0.00000 -0.00002 2.10714 A15 2.04739 -0.00001 0.00005 -0.00002 0.00003 2.04742 A16 2.07597 -0.00001 0.00005 -0.00002 0.00002 2.07599 A17 2.10261 -0.00002 0.00035 -0.00005 0.00031 2.10293 A18 2.10386 0.00003 -0.00038 0.00007 -0.00033 2.10353 A19 2.59316 0.00001 -0.00002 -0.00032 -0.00033 2.59282 A20 2.43006 -0.00001 0.00011 0.00000 0.00010 2.43017 A21 1.06174 0.00000 -0.00002 0.00000 -0.00004 1.06170 A22 0.97959 0.00000 0.00012 0.00001 0.00011 0.97970 A23 2.07381 -0.00001 -0.00043 -0.00023 -0.00060 2.07321 A24 2.33312 0.00001 -0.00236 -0.00153 -0.00388 2.32924 A25 2.79700 -0.00002 -0.00228 -0.00190 -0.00417 2.79283 A26 1.37896 0.00000 -0.00129 -0.00081 -0.00210 1.37686 A27 1.54041 -0.00001 -0.00089 -0.00068 -0.00158 1.53883 A28 3.81882 -0.00002 -0.00216 -0.00191 -0.00409 3.81473 A29 3.73986 0.00002 -0.00224 -0.00365 -0.00578 3.73408 A30 3.00184 -0.00001 0.00201 0.00147 0.00345 3.00529 A31 3.53440 0.00000 -0.00524 -0.00302 -0.00829 3.52612 D1 0.00067 0.00000 -0.00001 -0.00003 -0.00004 0.00064 D2 3.13927 0.00000 -0.00003 -0.00002 -0.00005 3.13922 D3 -3.13783 0.00000 0.00004 -0.00003 0.00001 -3.13782 D4 0.00077 0.00000 0.00002 -0.00002 0.00000 0.00077 D5 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 D6 -3.10041 0.00000 -0.00036 0.00023 -0.00013 -3.10054 D7 3.13860 0.00000 -0.00008 0.00004 -0.00003 3.13857 D8 0.03819 0.00000 -0.00041 0.00023 -0.00018 0.03802 D9 -0.00094 0.00000 0.00003 0.00000 0.00003 -0.00091 D10 3.13870 0.00000 0.00002 0.00000 0.00003 3.13873 D11 -3.13948 0.00000 0.00005 -0.00001 0.00004 -3.13945 D12 0.00016 0.00000 0.00004 0.00000 0.00004 0.00019 D13 0.00056 0.00000 -0.00002 0.00002 0.00000 0.00057 D14 3.13909 0.00000 -0.00003 0.00002 -0.00001 3.13908 D15 -3.13908 0.00000 -0.00001 0.00001 0.00000 -3.13907 D16 -0.00055 0.00000 -0.00002 0.00001 -0.00001 -0.00056 D17 0.00011 0.00000 -0.00002 -0.00001 -0.00003 0.00008 D18 3.13807 0.00000 -0.00005 0.00002 -0.00003 3.13805 D19 -3.13846 0.00000 -0.00001 -0.00001 -0.00002 -3.13848 D20 -0.00050 0.00000 -0.00004 0.00002 -0.00002 -0.00052 D21 -0.00040 0.00000 0.00004 -0.00002 0.00002 -0.00038 D22 3.09998 0.00000 0.00039 -0.00022 0.00018 3.10016 D23 -3.13848 0.00000 0.00007 -0.00005 0.00002 -3.13846 D24 -0.03810 0.00000 0.00042 -0.00025 0.00018 -0.03792 D25 0.11324 0.00000 0.00332 0.00542 0.00874 0.12198 D26 -1.87637 0.00000 0.00304 0.00599 0.00903 -1.86734 D27 -2.98651 0.00000 0.00297 0.00562 0.00859 -2.97792 D28 1.30706 0.00000 0.00269 0.00619 0.00888 1.31594 D29 2.65642 0.00000 0.00003 0.00041 0.00044 2.65686 D30 -2.53707 0.00001 0.00016 -0.00043 -0.00026 -2.53733 D31 0.21352 -0.00001 -0.00245 -0.00265 -0.00510 0.20842 D32 1.69711 0.00000 0.00075 0.00059 0.00134 1.69845 D33 -1.20173 -0.00001 -0.00525 -0.00382 -0.00906 -1.21079 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.028465 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-7.199527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:16:09 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441958 -0.460541 -0.902964 2 6 0 0.679843 -0.691932 0.458478 3 6 0 1.851068 -0.176368 1.046519 4 6 0 2.749607 0.556308 0.246871 5 6 0 2.452382 0.751382 -1.108405 6 7 0 1.314418 0.251284 -1.679391 7 1 0 2.057166 -0.339544 2.099962 8 1 0 -0.453291 -0.842473 -1.381916 9 1 0 -0.038853 -1.259856 1.039657 10 1 0 3.661715 0.972234 0.661533 11 1 0 3.124099 1.314260 -1.747803 12 47 0 0.856905 0.651034 -3.790084 13 47 0 -1.002384 0.514296 -5.938065 14 47 0 1.758752 -0.259486 -6.572555 15 47 0 0.903000 2.497088 -5.938898 16 47 0 3.077017 -0.950234 -8.965947 17 47 0 3.397300 -2.533332 -6.787662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401305 0.000000 3 C 2.422154 1.408321 0.000000 4 C 2.771524 2.426274 1.408413 0.000000 5 C 2.356431 2.771312 2.421982 1.401131 0.000000 6 N 1.367742 2.421327 2.810955 2.421424 1.367877 7 H 3.411906 2.171559 1.085746 2.171629 3.411735 8 H 1.084776 2.166496 3.413366 3.855917 3.325375 9 H 2.154962 1.084818 2.178484 3.420888 3.855581 10 H 3.855818 3.420854 2.178519 1.084841 2.154981 11 H 3.325289 3.855758 3.413329 2.166439 1.084834 12 Ag 3.121417 4.459281 5.006565 4.459631 3.122022 13 Ag 5.328102 6.723142 7.576518 7.234130 5.942831 14 Ag 5.823970 7.126463 7.620087 6.939156 5.599992 15 Ag 5.858392 7.151648 7.539381 6.740944 5.364861 16 Ag 8.496766 9.727947 10.116882 9.340925 8.063909 17 Ag 6.903635 7.954990 8.325894 7.710385 6.628437 6 7 8 9 10 6 N 0.000000 7 H 3.896699 0.000000 8 H 2.099902 4.321899 0.000000 9 H 3.392360 2.522800 2.491984 0.000000 10 H 3.392565 2.522780 4.939850 4.338134 0.000000 11 H 2.099892 4.321887 4.193220 4.939663 2.492170 12 Ag 2.196394 6.092169 3.121930 5.270700 5.271340 13 Ag 4.855209 8.642903 4.785480 7.263926 8.094333 14 Ag 4.939775 8.678019 5.672367 7.885296 7.580925 15 Ag 4.832836 8.602433 5.810187 7.981350 7.314464 16 Ag 7.592385 11.129573 8.366135 10.484113 9.834944 17 Ag 6.179556 9.251947 6.848952 8.642674 8.237075 11 12 13 14 15 11 H 0.000000 12 Ag 3.122652 0.000000 13 Ag 5.935158 2.844200 0.000000 14 Ag 5.255386 3.063416 2.936867 0.000000 15 Ag 4.888521 2.833274 2.749901 2.955087 0.000000 16 Ag 7.565168 5.855127 5.287195 2.818383 5.076752 17 Ag 6.346557 5.057595 5.419139 2.810958 5.678650 16 17 16 Ag 0.000000 17 Ag 2.711771 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2022515 0.0977205 0.0763446 Leave Link 202 at Sat May 24 08:16:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9197961943 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:16:12 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:16:30 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:16:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.96446578064 Leave Link 401 at Sat May 24 08:17:07 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53242268947 DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53242268947 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=1.37D-03 OVMax= 2.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.55D-05 CP: 1.00D+00 E= -1122.53246997037 Delta-E= -0.000047280894 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246997037 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-01 0.109D+01 Coeff: -0.925D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.62D-04 DE=-4.73D-05 OVMax= 2.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.71D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247063178 Delta-E= -0.000000661415 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247063178 IErMin= 3 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-01 0.346D+00 0.687D+00 Coeff: -0.327D-01 0.346D+00 0.687D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=8.18D-05 DE=-6.61D-07 OVMax= 1.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.10D+00 8.51D-01 E= -1122.53247064698 Delta-E= -0.000000015195 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247064698 IErMin= 3 ErrMin= 1.97D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.522D-01 0.461D+00 0.493D+00 Coeff: -0.642D-02 0.522D-01 0.461D+00 0.493D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.73D-05 DE=-1.52D-08 OVMax= 8.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.19D-07 CP: 1.00D+00 1.10D+00 8.81D-01 5.85D-01 E= -1122.53247067851 Delta-E= -0.000000031534 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247067851 IErMin= 5 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-03 0.118D-02 0.154D+00 0.206D+00 0.640D+00 Coeff: -0.879D-03 0.118D-02 0.154D+00 0.206D+00 0.640D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=8.73D-06 DE=-3.15D-08 OVMax= 1.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.10D+00 8.92D-01 6.01D-01 8.22D-01 E= -1122.53247067901 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247067901 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 5.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.949D-02 0.109D-01 0.382D-01 0.407D+00 0.553D+00 Coeff: 0.647D-03-0.949D-02 0.109D-01 0.382D-01 0.407D+00 0.553D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=4.21D-06 DE=-4.99D-10 OVMax= 5.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.10D+00 8.95D-01 6.06D-01 8.58D-01 CP: 6.45D-01 E= -1122.53247067975 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247067975 IErMin= 7 ErrMin= 5.95D-07 ErrMax= 5.95D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.606D-02-0.703D-03 0.144D-01 0.224D+00 0.349D+00 Coeff-Com: 0.419D+00 Coeff: 0.451D-03-0.606D-02-0.703D-03 0.144D-01 0.224D+00 0.349D+00 Coeff: 0.419D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.30D-06 DE=-7.40D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.10D+00 8.95D-01 6.06D-01 8.65D-01 CP: 6.39D-01 5.98D-01 E= -1122.53247067917 Delta-E= 0.000000000585 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247067975 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.238D-02-0.221D-02 0.342D-02 0.807D-01 0.135D+00 Coeff-Com: 0.249D+00 0.537D+00 Coeff: 0.187D-03-0.238D-02-0.221D-02 0.342D-02 0.807D-01 0.135D+00 Coeff: 0.249D+00 0.537D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=2.96D-07 DE= 5.85D-10 OVMax= 4.59D-07 SCF Done: E(RB+HF-LYP) = -1122.53247068 A.U. after 8 cycles Convg = 0.9069D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056339327D+02 PE=-5.321830948972D+03 EE= 2.175573048166D+03 Leave Link 502 at Sat May 24 08:23:47 2008, MaxMem= 62914560 cpu: 398.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3709 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:24:14 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:24:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:26:55 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57703661D+00 1.44336504D-01-1.92111055D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032351 -0.000012546 0.000019131 2 6 -0.000009231 0.000008437 -0.000016711 3 6 -0.000000823 0.000000232 0.000009976 4 6 -0.000011703 -0.000003040 -0.000008601 5 6 0.000011842 -0.000007804 0.000051062 6 7 0.000042517 0.000033135 -0.000071795 7 1 -0.000008953 -0.000000043 -0.000000180 8 1 -0.000001622 0.000002422 -0.000006392 9 1 -0.000009965 0.000004125 -0.000004361 10 1 -0.000000319 -0.000003611 0.000002356 11 1 0.000004143 -0.000008057 -0.000000297 12 47 -0.000019852 -0.000015709 0.000021292 13 47 0.000016037 0.000009490 0.000016845 14 47 -0.000017074 -0.000012582 -0.000002773 15 47 0.000002255 0.000021427 0.000009324 16 47 0.000025297 -0.000014982 -0.000035028 17 47 0.000009802 -0.000000894 0.000016152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071795 RMS 0.000019171 Leave Link 716 at Sat May 24 08:26:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044113 RMS 0.000010363 Search for a local minimum. Step number 67 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 32 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Trust test= 6.85D-01 RLast= 2.45D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00014 0.00090 0.00139 0.00247 0.00370 Eigenvalues --- 0.00544 0.00858 0.01058 0.01501 0.01868 Eigenvalues --- 0.02000 0.02018 0.02033 0.02075 0.02113 Eigenvalues --- 0.02152 0.02351 0.02438 0.03408 0.03699 Eigenvalues --- 0.04846 0.06034 0.07746 0.11719 0.15125 Eigenvalues --- 0.15947 0.16009 0.16022 0.16362 0.16428 Eigenvalues --- 0.21493 0.22036 0.23374 0.26353 0.35290 Eigenvalues --- 0.35402 0.35407 0.35423 0.35426 0.41654 Eigenvalues --- 0.42415 0.44476 0.46013 0.51031 0.56476 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.89626810D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00391707 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 -0.00001 0.00000 0.00000 0.00001 2.64809 R2 2.58466 0.00003 0.00000 -0.00002 -0.00002 2.58464 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66134 0.00001 0.00000 0.00000 0.00000 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66151 0.00000 0.00000 0.00000 0.00000 2.66152 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64775 -0.00002 0.00000 0.00000 0.00000 2.64776 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58491 0.00001 0.00000 0.00001 0.00001 2.58492 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15058 -0.00003 0.00000 0.00003 0.00003 4.15062 R13 5.37476 -0.00001 0.00000 -0.00007 -0.00006 5.37470 R14 5.78902 0.00000 0.00000 0.00010 0.00010 5.78912 R15 5.54987 0.00000 0.00000 0.00029 0.00029 5.55016 R16 5.19656 0.00000 0.00000 0.00016 0.00015 5.19671 R17 5.58430 0.00001 0.00000 -0.00104 -0.00103 5.58327 R18 5.32597 0.00002 0.00000 -0.00027 -0.00027 5.32570 R19 5.31194 0.00000 0.00000 -0.00006 -0.00006 5.31188 R20 9.59367 0.00002 0.00000 0.00185 0.00184 9.59551 R21 5.12451 0.00001 0.00000 0.00023 0.00023 5.12474 A1 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A2 2.10706 0.00000 0.00000 0.00001 0.00001 2.10706 A3 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04770 A4 2.07876 0.00001 0.00000 -0.00001 0.00000 2.07876 A5 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A6 2.11639 0.00000 0.00000 0.00000 0.00000 2.11639 A7 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A8 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A9 2.10360 0.00000 0.00000 0.00000 0.00000 2.10360 A10 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 A11 2.11628 0.00000 0.00000 -0.00001 -0.00001 2.11627 A12 2.08829 -0.00001 0.00000 0.00001 0.00001 2.08829 A13 2.12862 0.00001 0.00000 -0.00001 -0.00001 2.12861 A14 2.10714 0.00000 0.00000 -0.00001 -0.00001 2.10713 A15 2.04742 -0.00001 0.00000 0.00001 0.00001 2.04744 A16 2.07599 -0.00001 0.00000 0.00001 0.00001 2.07600 A17 2.10293 -0.00003 0.00000 0.00015 0.00016 2.10308 A18 2.10353 0.00004 0.00000 -0.00016 -0.00016 2.10337 A19 2.59282 0.00001 0.00000 -0.00035 -0.00035 2.59248 A20 2.43017 -0.00001 0.00000 0.00016 0.00016 2.43032 A21 1.06170 0.00001 0.00000 0.00002 0.00001 1.06171 A22 0.97970 0.00001 0.00000 0.00010 0.00010 0.97980 A23 2.07321 0.00000 0.00000 -0.00087 -0.00085 2.07236 A24 2.32924 0.00001 0.00000 -0.00173 -0.00174 2.32750 A25 2.79283 -0.00002 0.00000 -0.00271 -0.00271 2.79011 A26 1.37686 0.00001 0.00000 -0.00109 -0.00109 1.37577 A27 1.53883 0.00000 0.00000 -0.00117 -0.00117 1.53766 A28 3.81473 -0.00002 0.00000 -0.00245 -0.00245 3.81228 A29 3.73408 0.00002 0.00000 -0.00209 -0.00202 3.73206 A30 3.00529 -0.00001 0.00000 0.00148 0.00148 3.00677 A31 3.52612 0.00000 0.00000 -0.00504 -0.00504 3.52107 D1 0.00064 0.00000 0.00000 -0.00001 -0.00001 0.00062 D2 3.13922 0.00000 0.00000 -0.00002 -0.00002 3.13920 D3 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13781 D4 0.00077 0.00000 0.00000 0.00000 0.00000 0.00076 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.10054 0.00000 0.00000 -0.00001 -0.00001 -3.10055 D7 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13855 D8 0.03802 0.00000 0.00000 -0.00003 -0.00003 0.03798 D9 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00090 D10 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D11 -3.13945 0.00000 0.00000 0.00002 0.00002 -3.13943 D12 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D13 0.00057 0.00000 0.00000 0.00001 0.00001 0.00057 D14 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D15 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13907 D16 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D17 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00007 D18 3.13805 0.00000 0.00000 -0.00001 -0.00001 3.13803 D19 -3.13848 0.00000 0.00000 -0.00001 -0.00001 -3.13849 D20 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D21 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D22 3.10016 -0.00001 0.00000 0.00004 0.00004 3.10019 D23 -3.13846 0.00000 0.00000 0.00001 0.00001 -3.13845 D24 -0.03792 -0.00001 0.00000 0.00003 0.00003 -0.03789 D25 0.12198 0.00000 0.00000 0.00464 0.00464 0.12662 D26 -1.86734 0.00000 0.00000 0.00482 0.00482 -1.86252 D27 -2.97792 0.00001 0.00000 0.00462 0.00462 -2.97330 D28 1.31594 0.00000 0.00000 0.00480 0.00480 1.32074 D29 2.65686 0.00000 0.00000 0.00020 0.00021 2.65707 D30 -2.53733 0.00001 0.00000 -0.00031 -0.00030 -2.53763 D31 0.20842 -0.00001 0.00000 -0.00326 -0.00326 0.20516 D32 1.69845 0.00000 0.00000 0.00050 0.00050 1.69895 D33 -1.21079 -0.00001 0.00000 -0.00516 -0.00516 -1.21595 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015390 0.001800 NO RMS Displacement 0.003917 0.001200 NO Predicted change in Energy=-4.507973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:27:00 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443627 -0.462516 -0.904320 2 6 0 0.680950 -0.694631 0.457099 3 6 0 1.850571 -0.177021 1.046531 4 6 0 2.748114 0.558381 0.248265 5 6 0 2.451515 0.754057 -1.107063 6 7 0 1.315107 0.251954 -1.679399 7 1 0 2.056205 -0.340715 2.099984 8 1 0 -0.450400 -0.845976 -1.384334 9 1 0 -0.036950 -1.264667 1.037193 10 1 0 3.658971 0.975936 0.664035 11 1 0 3.122484 1.319022 -1.745406 12 47 0 0.858671 0.652780 -3.790140 13 47 0 -1.001388 0.519878 -5.937651 14 47 0 1.758123 -0.259721 -6.572795 15 47 0 0.908671 2.498279 -5.939412 16 47 0 3.068873 -0.957780 -8.968025 17 47 0 3.397558 -2.533140 -6.785234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401307 0.000000 3 C 2.422152 1.408319 0.000000 4 C 2.771524 2.426276 1.408413 0.000000 5 C 2.356432 2.771318 2.421984 1.401133 0.000000 6 N 1.367733 2.421322 2.810949 2.421423 1.367881 7 H 3.411904 2.171556 1.085747 2.171630 3.411737 8 H 1.084776 2.166502 3.413367 3.855916 3.325372 9 H 2.154965 1.084818 2.178485 3.420891 3.855586 10 H 3.855817 3.420852 2.178514 1.084840 2.154987 11 H 3.325293 3.855763 3.413329 2.166437 1.084834 12 Ag 3.121554 4.459388 5.006578 4.459554 3.121908 13 Ag 5.328000 6.722955 7.576156 7.233658 5.942387 14 Ag 5.822425 7.125227 7.620336 6.940910 5.602033 15 Ag 5.859584 7.152754 7.539749 6.740482 5.364166 16 Ag 8.494736 9.726479 10.118556 9.345674 8.068844 17 Ag 6.899154 7.950563 8.323521 7.710343 6.628897 6 7 8 9 10 6 N 0.000000 7 H 3.896693 0.000000 8 H 2.099888 4.321901 0.000000 9 H 3.392355 2.522798 2.491994 0.000000 10 H 3.392570 2.522772 4.939849 4.338131 0.000000 11 H 2.099904 4.321886 4.193219 4.939668 2.492174 12 Ag 2.196412 6.092182 3.122153 5.270852 5.271222 13 Ag 4.854961 8.642516 4.785587 7.263828 8.093775 14 Ag 4.939980 8.678279 5.669339 7.883155 7.583652 15 Ag 4.833103 8.602827 5.812045 7.982919 7.313494 16 Ag 7.593630 11.131357 8.361229 10.480683 9.841954 17 Ag 6.177613 9.249489 6.842735 8.636853 8.238541 11 12 13 14 15 11 H 0.000000 12 Ag 3.122445 0.000000 13 Ag 5.934633 2.844168 0.000000 14 Ag 5.259049 3.063469 2.937020 0.000000 15 Ag 4.886850 2.833327 2.749982 2.954541 0.000000 16 Ag 7.573171 5.855714 5.285231 2.818240 5.077727 17 Ag 6.349384 5.056344 5.421259 2.810927 5.676720 16 17 16 Ag 0.000000 17 Ag 2.711894 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2022780 0.0977390 0.0763366 Leave Link 202 at Sat May 24 08:27:02 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9399186130 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:27:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:27:20 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:27:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 08:27:22 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53245735125 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53245735125 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 4.52D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=7.12D-04 OVMax= 1.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 E= -1122.53247053811 Delta-E= -0.000013186861 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247053811 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-01 0.109D+01 Coeff: -0.913D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=8.38D-05 DE=-1.32D-05 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247071912 Delta-E= -0.000000181017 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247071912 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-01 0.366D+00 0.668D+00 Coeff: -0.340D-01 0.366D+00 0.668D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=4.62D-05 DE=-1.81D-07 OVMax= 8.68D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.10D+00 8.49D-01 E= -1122.53247072470 Delta-E= -0.000000005580 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247072470 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.512D-01 0.453D+00 0.502D+00 Coeff: -0.630D-02 0.512D-01 0.453D+00 0.502D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=2.06D-05 DE=-5.58D-09 OVMax= 4.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.10D+00 8.79D-01 5.88D-01 E= -1122.53247073427 Delta-E= -0.000000009561 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247073427 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03 0.632D-04 0.146D+00 0.201D+00 0.654D+00 Coeff: -0.765D-03 0.632D-04 0.146D+00 0.201D+00 0.654D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=4.69D-06 DE=-9.56D-09 OVMax= 7.96D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 8.91D-01 6.03D-01 8.20D-01 E= -1122.53247073413 Delta-E= 0.000000000136 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1122.53247073427 IErMin= 6 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-03-0.937D-02 0.108D-01 0.364D-01 0.404D+00 0.557D+00 Coeff: 0.631D-03-0.937D-02 0.108D-01 0.364D-01 0.404D+00 0.557D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.91D-06 DE= 1.36D-10 OVMax= 2.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.10D+00 8.94D-01 6.07D-01 8.56D-01 CP: 6.72D-01 E= -1122.53247073432 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247073432 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.573D-02-0.543D-03 0.128D-01 0.215D+00 0.339D+00 Coeff-Com: 0.439D+00 Coeff: 0.421D-03-0.573D-02-0.543D-03 0.128D-01 0.215D+00 0.339D+00 Coeff: 0.439D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=6.57D-07 DE=-1.86D-10 OVMax= 1.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.10D+00 8.93D-01 6.08D-01 8.64D-01 CP: 6.56D-01 6.16D-01 E= -1122.53247073345 Delta-E= 0.000000000864 Rises=F Damp=F DIIS: error= 8.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247073432 IErMin= 8 ErrMin= 8.98D-08 ErrMax= 8.98D-08 EMaxC= 1.00D-01 BMatC= 5.51D-13 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.239D-02-0.215D-02 0.308D-02 0.821D-01 0.139D+00 Coeff-Com: 0.281D+00 0.499D+00 Coeff: 0.185D-03-0.239D-02-0.215D-02 0.308D-02 0.821D-01 0.139D+00 Coeff: 0.281D+00 0.499D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=1.91D-07 DE= 8.64D-10 OVMax= 2.77D-07 SCF Done: E(RB+HF-LYP) = -1122.53247073 A.U. after 8 cycles Convg = 0.4843D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056281324D+02 PE=-5.321870777293D+03 EE= 2.175592759814D+03 Leave Link 502 at Sat May 24 08:33:58 2008, MaxMem= 62914560 cpu: 393.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15686. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:34:25 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:34:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:37:05 2008, MaxMem= 62914560 cpu: 158.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57721026D+00 1.44893225D-01-1.92110133D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037249 -0.000014117 0.000019963 2 6 -0.000010326 0.000008968 -0.000018849 3 6 0.000000396 0.000000701 0.000010662 4 6 -0.000012485 -0.000002948 -0.000008751 5 6 0.000011259 -0.000010333 0.000055796 6 7 0.000052574 0.000040091 -0.000077072 7 1 -0.000008647 0.000000364 -0.000000356 8 1 -0.000001471 0.000001441 -0.000006097 9 1 -0.000009685 0.000003946 -0.000004193 10 1 -0.000000045 -0.000002819 0.000001557 11 1 0.000004153 -0.000008297 -0.000000765 12 47 -0.000025446 -0.000018637 0.000022579 13 47 0.000019781 0.000013189 0.000016502 14 47 -0.000018976 -0.000017614 0.000003284 15 47 -0.000003426 0.000025802 0.000010832 16 47 0.000028877 -0.000021422 -0.000032961 17 47 0.000010715 0.000001683 0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077072 RMS 0.000021355 Leave Link 716 at Sat May 24 08:37:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053011 RMS 0.000011768 Search for a local minimum. Step number 68 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Trust test= 1.20D+00 RLast= 1.35D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00012 0.00081 0.00143 0.00241 0.00335 Eigenvalues --- 0.00539 0.00786 0.01074 0.01428 0.01867 Eigenvalues --- 0.02001 0.02017 0.02034 0.02074 0.02112 Eigenvalues --- 0.02150 0.02282 0.02440 0.03342 0.03599 Eigenvalues --- 0.04852 0.06029 0.07627 0.11551 0.14822 Eigenvalues --- 0.15946 0.16009 0.16022 0.16253 0.16425 Eigenvalues --- 0.21579 0.22037 0.23164 0.25685 0.35289 Eigenvalues --- 0.35402 0.35407 0.35422 0.35424 0.41648 Eigenvalues --- 0.42299 0.44478 0.45966 0.51038 0.55030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96039521D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00662466 RMS(Int)= 0.00003453 Iteration 2 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64809 -0.00001 0.00000 0.00000 0.00000 2.64808 R2 2.58464 0.00004 0.00000 -0.00001 -0.00001 2.58463 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66134 0.00001 0.00000 0.00000 0.00000 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66152 0.00000 0.00000 0.00000 0.00000 2.66152 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64776 -0.00002 0.00000 0.00001 0.00001 2.64776 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58492 0.00001 0.00000 0.00001 0.00001 2.58493 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15062 -0.00003 0.00000 -0.00001 -0.00001 4.15060 R13 5.37470 -0.00001 0.00000 -0.00022 -0.00022 5.37448 R14 5.78912 0.00000 0.00000 0.00035 0.00035 5.78947 R15 5.55016 0.00000 0.00000 0.00051 0.00051 5.55067 R16 5.19671 -0.00001 0.00000 0.00026 0.00026 5.19697 R17 5.58327 0.00002 0.00000 -0.00188 -0.00187 5.58140 R18 5.32570 0.00003 0.00000 -0.00038 -0.00037 5.32533 R19 5.31188 0.00000 0.00000 -0.00021 -0.00022 5.31167 R20 9.59551 0.00002 0.00000 0.00431 0.00430 9.59981 R21 5.12474 0.00000 0.00000 0.00046 0.00047 5.12520 A1 2.12842 0.00000 0.00000 0.00001 0.00001 2.12844 A2 2.10706 0.00000 0.00000 0.00001 0.00001 2.10707 A3 2.04770 0.00000 0.00000 -0.00002 -0.00002 2.04767 A4 2.07876 0.00001 0.00000 -0.00001 -0.00001 2.07875 A5 2.08803 0.00000 0.00000 0.00000 0.00000 2.08804 A6 2.11639 0.00000 0.00000 0.00001 0.00001 2.11640 A7 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A8 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10361 A9 2.10360 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07862 0.00000 0.00000 0.00001 0.00001 2.07862 A11 2.11627 0.00000 0.00000 -0.00001 -0.00001 2.11626 A12 2.08829 -0.00001 0.00000 0.00001 0.00001 2.08830 A13 2.12861 0.00001 0.00000 -0.00001 -0.00001 2.12860 A14 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A15 2.04744 -0.00001 0.00000 0.00002 0.00002 2.04745 A16 2.07600 -0.00001 0.00000 0.00000 0.00000 2.07600 A17 2.10308 -0.00004 0.00000 0.00012 0.00012 2.10320 A18 2.10337 0.00005 0.00000 -0.00013 -0.00013 2.10324 A19 2.59248 0.00001 0.00000 -0.00063 -0.00063 2.59184 A20 2.43032 -0.00001 0.00000 0.00052 0.00052 2.43084 A21 1.06171 0.00001 0.00000 0.00004 0.00002 1.06174 A22 0.97980 0.00001 0.00000 0.00016 0.00015 0.97995 A23 2.07236 0.00000 0.00000 -0.00186 -0.00183 2.07053 A24 2.32750 0.00001 0.00000 -0.00314 -0.00314 2.32436 A25 2.79011 -0.00002 0.00000 -0.00544 -0.00543 2.78468 A26 1.37577 0.00001 0.00000 -0.00213 -0.00213 1.37365 A27 1.53766 0.00000 0.00000 -0.00245 -0.00245 1.53520 A28 3.81228 -0.00003 0.00000 -0.00482 -0.00483 3.80746 A29 3.73206 0.00002 0.00000 -0.00231 -0.00232 3.72974 A30 3.00677 0.00000 0.00000 0.00262 0.00259 3.00935 A31 3.52107 0.00001 0.00000 -0.01000 -0.01003 3.51105 D1 0.00062 0.00000 0.00000 -0.00003 -0.00003 0.00059 D2 3.13920 0.00000 0.00000 -0.00004 -0.00004 3.13916 D3 -3.13781 0.00000 0.00000 -0.00002 -0.00002 -3.13783 D4 0.00076 0.00000 0.00000 -0.00002 -0.00002 0.00074 D5 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D6 -3.10055 0.00000 0.00000 0.00012 0.00012 -3.10043 D7 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D8 0.03798 0.00001 0.00000 0.00010 0.00010 0.03809 D9 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D10 3.13874 0.00000 0.00000 0.00002 0.00002 3.13875 D11 -3.13943 0.00000 0.00000 0.00002 0.00002 -3.13941 D12 0.00021 0.00000 0.00000 0.00002 0.00002 0.00024 D13 0.00057 0.00000 0.00000 0.00002 0.00002 0.00059 D14 3.13908 0.00000 0.00000 0.00002 0.00002 3.13910 D15 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13906 D16 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00054 D17 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D18 3.13803 0.00000 0.00000 0.00001 0.00001 3.13804 D19 -3.13849 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D20 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D21 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D22 3.10019 -0.00001 0.00000 -0.00009 -0.00009 3.10011 D23 -3.13845 0.00000 0.00000 -0.00003 -0.00003 -3.13848 D24 -0.03789 -0.00001 0.00000 -0.00012 -0.00012 -0.03801 D25 0.12662 0.00000 0.00000 0.00773 0.00772 0.13435 D26 -1.86252 -0.00001 0.00000 0.00756 0.00756 -1.85496 D27 -2.97330 0.00001 0.00000 0.00782 0.00782 -2.96548 D28 1.32074 0.00000 0.00000 0.00765 0.00765 1.32840 D29 2.65707 0.00000 0.00000 -0.00007 -0.00008 2.65699 D30 -2.53763 0.00001 0.00000 -0.00038 -0.00038 -2.53801 D31 0.20516 -0.00001 0.00000 -0.00623 -0.00624 0.19892 D32 1.69895 0.00000 0.00000 0.00088 0.00088 1.69983 D33 -1.21595 -0.00001 0.00000 -0.01004 -0.01003 -1.22598 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.028502 0.001800 NO RMS Displacement 0.006629 0.001200 NO Predicted change in Energy=-9.767408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:37:10 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446380 -0.465666 -0.906599 2 6 0 0.682540 -0.698817 0.454844 3 6 0 1.849526 -0.177988 1.046654 4 6 0 2.745673 0.561592 0.250681 5 6 0 2.450338 0.758120 -1.104803 6 7 0 1.316481 0.252878 -1.679448 7 1 0 2.054213 -0.342421 2.100178 8 1 0 -0.445620 -0.851552 -1.388437 9 1 0 -0.034231 -1.272102 1.033131 10 1 0 3.654494 0.981692 0.668336 11 1 0 3.120279 1.326258 -1.741408 12 47 0 0.861813 0.655320 -3.790256 13 47 0 -0.999762 0.528965 -5.936698 14 47 0 1.756987 -0.259941 -6.573589 15 47 0 0.917944 2.500145 -5.940034 16 47 0 3.053790 -0.971153 -8.972305 17 47 0 3.399857 -2.531210 -6.780920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401306 0.000000 3 C 2.422143 1.408318 0.000000 4 C 2.771516 2.426279 1.408415 0.000000 5 C 2.356434 2.771331 2.421992 1.401136 0.000000 6 N 1.367726 2.421323 2.810946 2.421423 1.367888 7 H 3.411895 2.171550 1.085747 2.171634 3.411746 8 H 1.084776 2.166508 3.413363 3.855908 3.325367 9 H 2.154966 1.084819 2.178488 3.420895 3.855599 10 H 3.855808 3.420848 2.178507 1.084839 2.154994 11 H 3.325301 3.855778 3.413336 2.166440 1.084835 12 Ag 3.121646 4.459451 5.006564 4.459471 3.121800 13 Ag 5.327524 6.722306 7.575317 7.232772 5.941625 14 Ag 5.820205 7.123617 7.621246 6.944283 5.605783 15 Ag 5.861218 7.154246 7.540163 6.739698 5.363053 16 Ag 8.491744 9.724615 10.122199 9.354555 8.077879 17 Ag 6.891816 7.943409 8.319381 7.709525 6.628693 6 7 8 9 10 6 N 0.000000 7 H 3.896691 0.000000 8 H 2.099869 4.321899 0.000000 9 H 3.392354 2.522796 2.492005 0.000000 10 H 3.392575 2.522765 4.939841 4.338128 0.000000 11 H 2.099922 4.321893 4.193218 4.939683 2.492183 12 Ag 2.196405 6.092169 3.122304 5.270950 5.271113 13 Ag 4.854419 8.641611 4.785351 7.263236 8.092807 14 Ag 4.940612 8.679250 5.664564 7.880045 7.588653 15 Ag 4.833387 8.603272 5.814655 7.985080 7.311973 16 Ag 7.596201 11.135274 8.353157 10.475456 9.854766 17 Ag 6.173865 9.245293 6.832848 8.627728 8.239947 11 12 13 14 15 11 H 0.000000 12 Ag 3.122276 0.000000 13 Ag 5.933875 2.844053 0.000000 14 Ag 5.265412 3.063654 2.937289 0.000000 15 Ag 4.884337 2.833385 2.750120 2.953550 0.000000 16 Ag 7.587384 5.856945 5.281719 2.818042 5.080001 17 Ag 6.352550 5.053682 5.425313 2.810813 5.672875 16 17 16 Ag 0.000000 17 Ag 2.712141 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2023495 0.0977672 0.0763187 Leave Link 202 at Sat May 24 08:37:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9752419203 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:37:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:37:31 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:37:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.89155257419 Leave Link 401 at Sat May 24 08:38:08 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53243557888 DIIS: error= 4.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53243557888 IErMin= 1 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=1.10D-03 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.19D-05 CP: 1.00D+00 E= -1122.53247036787 Delta-E= -0.000034788982 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247036787 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-01 0.109D+01 Coeff: -0.885D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.53D-04 DE=-3.48D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247082219 Delta-E= -0.000000454320 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247082219 IErMin= 3 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.413D+00 0.624D+00 Coeff: -0.372D-01 0.413D+00 0.624D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=8.05D-05 DE=-4.54D-07 OVMax= 1.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.10D+00 8.41D-01 E= -1122.53247084648 Delta-E= -0.000000024298 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247084648 IErMin= 4 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.501D-01 0.425D+00 0.531D+00 Coeff: -0.613D-02 0.501D-01 0.425D+00 0.531D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=3.26D-05 DE=-2.43D-08 OVMax= 8.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 1.00D+00 1.10D+00 8.73D-01 6.03D-01 E= -1122.53247087242 Delta-E= -0.000000025940 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247087242 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.588D-03 0.148D+00 0.220D+00 0.632D+00 Coeff: -0.857D-03 0.588D-03 0.148D+00 0.220D+00 0.632D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=7.03D-06 DE=-2.59D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.10D+00 8.83D-01 6.18D-01 8.22D-01 E= -1122.53247087244 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247087244 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.909D-02 0.145D-01 0.405D-01 0.392D+00 0.561D+00 Coeff: 0.570D-03-0.909D-02 0.145D-01 0.405D-01 0.392D+00 0.561D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=3.75D-06 DE=-1.32D-11 OVMax= 5.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.10D+00 8.86D-01 6.21D-01 8.50D-01 CP: 6.95D-01 E= -1122.53247087334 Delta-E= -0.000000000907 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247087334 IErMin= 7 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.586D-02 0.300D-03 0.129D-01 0.212D+00 0.359D+00 Coeff-Com: 0.421D+00 Coeff: 0.415D-03-0.586D-02 0.300D-03 0.129D-01 0.212D+00 0.359D+00 Coeff: 0.421D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=1.21D-06 DE=-9.07D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.10D+00 8.86D-01 6.22D-01 8.60D-01 CP: 6.81D-01 6.00D-01 E= -1122.53247087292 Delta-E= 0.000000000428 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247087334 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.235D-02-0.201D-02 0.237D-02 0.769D-01 0.142D+00 Coeff-Com: 0.249D+00 0.534D+00 Coeff: 0.178D-03-0.235D-02-0.201D-02 0.237D-02 0.769D-01 0.142D+00 Coeff: 0.249D+00 0.534D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=2.59D-07 DE= 4.28D-10 OVMax= 3.86D-07 SCF Done: E(RB+HF-LYP) = -1122.53247087 A.U. after 8 cycles Convg = 0.8188D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056082155D+02 PE=-5.321940633684D+03 EE= 2.175627312675D+03 Leave Link 502 at Sat May 24 08:44:50 2008, MaxMem= 62914560 cpu: 400.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:45:17 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:45:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:47:58 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57751907D+00 1.46015589D-01-1.92108737D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042867 -0.000014005 0.000016707 2 6 -0.000011440 0.000008241 -0.000019746 3 6 0.000002698 0.000002605 0.000010736 4 6 -0.000012974 -0.000003272 -0.000008807 5 6 0.000009050 -0.000015227 0.000059609 6 7 0.000064498 0.000045395 -0.000075545 7 1 -0.000007752 0.000001139 -0.000000550 8 1 -0.000001791 0.000000372 -0.000004872 9 1 -0.000008848 0.000003758 -0.000003991 10 1 0.000000432 -0.000001534 0.000000648 11 1 0.000003472 -0.000007442 -0.000000614 12 47 -0.000031507 -0.000020966 0.000021472 13 47 0.000024628 0.000018794 0.000013603 14 47 -0.000022135 -0.000026035 0.000015030 15 47 -0.000012920 0.000036068 0.000011301 16 47 0.000034615 -0.000033905 -0.000024455 17 47 0.000012841 0.000006012 -0.000010526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075545 RMS 0.000023695 Leave Link 716 at Sat May 24 08:47:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061335 RMS 0.000013573 Search for a local minimum. Step number 69 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Trust test= 1.43D+00 RLast= 2.43D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00011 0.00071 0.00141 0.00241 0.00310 Eigenvalues --- 0.00538 0.00754 0.01137 0.01409 0.01871 Eigenvalues --- 0.02001 0.02017 0.02034 0.02074 0.02112 Eigenvalues --- 0.02147 0.02265 0.02445 0.03207 0.03668 Eigenvalues --- 0.04940 0.06068 0.07531 0.11270 0.14315 Eigenvalues --- 0.15946 0.16009 0.16021 0.16163 0.16428 Eigenvalues --- 0.21103 0.22053 0.22580 0.25208 0.35287 Eigenvalues --- 0.35402 0.35407 0.35420 0.35424 0.41669 Eigenvalues --- 0.42210 0.44481 0.45898 0.51038 0.53619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39267901D-07. Quartic linear search produced a step of 0.97362. Iteration 1 RMS(Cart)= 0.00618189 RMS(Int)= 0.00004254 Iteration 2 RMS(Cart)= 0.00003703 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 -0.00001 0.00000 -0.00001 -0.00001 2.64807 R2 2.58463 0.00004 -0.00001 0.00003 0.00001 2.58464 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66133 0.00001 0.00000 0.00000 0.00000 2.66134 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66152 0.00000 0.00000 0.00000 0.00000 2.66152 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64776 -0.00002 0.00001 -0.00001 0.00000 2.64776 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58493 0.00001 0.00001 0.00001 0.00002 2.58495 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15060 -0.00003 -0.00001 -0.00009 -0.00010 4.15050 R13 5.37448 -0.00001 -0.00021 -0.00012 -0.00033 5.37415 R14 5.78947 0.00000 0.00034 0.00016 0.00052 5.78998 R15 5.55067 0.00000 0.00050 -0.00001 0.00049 5.55116 R16 5.19697 -0.00001 0.00025 -0.00009 0.00017 5.19714 R17 5.58140 0.00003 -0.00182 0.00009 -0.00172 5.57968 R18 5.32533 0.00004 -0.00036 0.00029 -0.00008 5.32525 R19 5.31167 0.00001 -0.00021 -0.00013 -0.00034 5.31132 R20 9.59981 0.00002 0.00418 0.00152 0.00569 9.60550 R21 5.12520 -0.00002 0.00045 -0.00010 0.00038 5.12558 A1 2.12844 -0.00001 0.00001 0.00000 0.00001 2.12845 A2 2.10707 0.00000 0.00001 0.00000 0.00001 2.10708 A3 2.04767 0.00000 -0.00002 0.00000 -0.00002 2.04765 A4 2.07875 0.00001 -0.00001 0.00001 0.00000 2.07875 A5 2.08804 0.00000 0.00000 -0.00001 0.00000 2.08803 A6 2.11640 0.00000 0.00001 0.00000 0.00001 2.11640 A7 2.07596 0.00000 0.00000 -0.00001 0.00000 2.07596 A8 2.10361 0.00000 -0.00001 0.00001 0.00000 2.10361 A9 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A10 2.07862 0.00000 0.00000 0.00000 0.00001 2.07863 A11 2.11626 0.00000 -0.00001 0.00001 -0.00001 2.11625 A12 2.08830 -0.00001 0.00001 -0.00001 0.00000 2.08830 A13 2.12860 0.00001 -0.00001 0.00001 0.00000 2.12859 A14 2.10713 0.00000 0.00000 0.00001 0.00001 2.10714 A15 2.04745 -0.00001 0.00002 -0.00002 0.00000 2.04745 A16 2.07600 -0.00001 0.00000 -0.00002 -0.00001 2.07599 A17 2.10320 -0.00005 0.00012 -0.00014 -0.00003 2.10318 A18 2.10324 0.00006 -0.00013 0.00015 0.00003 2.10327 A19 2.59184 0.00002 -0.00062 0.00029 -0.00035 2.59149 A20 2.43084 -0.00001 0.00050 0.00020 0.00072 2.43156 A21 1.06174 0.00002 0.00002 0.00007 0.00006 1.06180 A22 0.97995 0.00001 0.00015 0.00002 0.00014 0.98009 A23 2.07053 0.00001 -0.00178 -0.00040 -0.00210 2.06844 A24 2.32436 0.00000 -0.00305 -0.00026 -0.00329 2.32107 A25 2.78468 -0.00001 -0.00529 -0.00103 -0.00631 2.77837 A26 1.37365 0.00001 -0.00207 -0.00032 -0.00238 1.37126 A27 1.53520 0.00000 -0.00239 -0.00051 -0.00291 1.53229 A28 3.80746 -0.00003 -0.00470 -0.00090 -0.00563 3.80183 A29 3.72974 0.00002 -0.00226 0.00108 -0.00133 3.72841 A30 3.00935 0.00000 0.00252 0.00011 0.00256 3.01191 A31 3.51105 0.00001 -0.00976 -0.00168 -0.01149 3.49955 D1 0.00059 0.00000 -0.00003 0.00001 -0.00002 0.00057 D2 3.13916 0.00000 -0.00004 0.00002 -0.00002 3.13914 D3 -3.13783 0.00000 -0.00002 -0.00002 -0.00004 -3.13786 D4 0.00074 0.00000 -0.00002 -0.00001 -0.00004 0.00070 D5 0.00004 0.00000 0.00003 0.00001 0.00003 0.00008 D6 -3.10043 0.00000 0.00012 0.00016 0.00028 -3.10015 D7 3.13856 0.00000 0.00001 0.00004 0.00005 3.13861 D8 0.03809 0.00001 0.00010 0.00019 0.00029 0.03838 D9 -0.00089 0.00000 0.00001 -0.00002 -0.00001 -0.00090 D10 3.13875 0.00000 0.00001 -0.00001 0.00001 3.13876 D11 -3.13941 0.00000 0.00002 -0.00003 -0.00001 -3.13942 D12 0.00024 0.00000 0.00002 -0.00002 0.00001 0.00024 D13 0.00059 0.00000 0.00002 0.00001 0.00003 0.00062 D14 3.13910 0.00000 0.00002 0.00001 0.00003 3.13913 D15 -3.13906 0.00000 0.00001 0.00000 0.00001 -3.13904 D16 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00053 D17 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 D18 3.13804 0.00000 0.00001 0.00001 0.00002 3.13807 D19 -3.13852 0.00000 -0.00002 0.00000 -0.00002 -3.13854 D20 -0.00052 0.00000 0.00001 0.00001 0.00002 -0.00050 D21 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D22 3.10011 -0.00001 -0.00008 -0.00017 -0.00026 3.09985 D23 -3.13848 0.00000 -0.00003 -0.00002 -0.00005 -3.13854 D24 -0.03801 -0.00001 -0.00012 -0.00018 -0.00030 -0.03831 D25 0.13435 0.00000 0.00752 -0.00052 0.00699 0.14134 D26 -1.85496 -0.00001 0.00736 -0.00152 0.00584 -1.84912 D27 -2.96548 0.00001 0.00761 -0.00036 0.00724 -2.95824 D28 1.32840 0.00000 0.00745 -0.00136 0.00609 1.33449 D29 2.65699 0.00000 -0.00008 -0.00063 -0.00073 2.65626 D30 -2.53801 0.00001 -0.00037 0.00058 0.00020 -2.53781 D31 0.19892 -0.00001 -0.00608 -0.00051 -0.00661 0.19231 D32 1.69983 -0.00001 0.00086 0.00001 0.00086 1.70070 D33 -1.22598 0.00000 -0.00977 -0.00154 -0.01128 -1.23726 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.029310 0.001800 NO RMS Displacement 0.006189 0.001200 NO Predicted change in Energy=-9.915432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:48:02 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448658 -0.468329 -0.908522 2 6 0 0.683628 -0.702133 0.453009 3 6 0 1.848394 -0.178685 1.046879 4 6 0 2.743585 0.564088 0.252805 5 6 0 2.449525 0.761128 -1.102881 6 7 0 1.317809 0.253350 -1.679531 7 1 0 2.052122 -0.343568 2.100518 8 1 0 -0.441619 -0.856213 -1.391941 9 1 0 -0.032352 -1.277926 1.029784 10 1 0 3.650707 0.986244 0.672076 11 1 0 3.118779 1.331675 -1.738052 12 47 0 0.864562 0.656950 -3.790366 13 47 0 -0.998326 0.537135 -5.935811 14 47 0 1.755878 -0.259964 -6.574693 15 47 0 0.926223 2.501755 -5.940144 16 47 0 3.038281 -0.984319 -8.977168 17 47 0 3.404849 -2.527068 -6.776633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401300 0.000000 3 C 2.422136 1.408318 0.000000 4 C 2.771507 2.426277 1.408415 0.000000 5 C 2.356439 2.771339 2.421998 1.401135 0.000000 6 N 1.367734 2.421334 2.810958 2.421428 1.367898 7 H 3.411888 2.171550 1.085747 2.171636 3.411751 8 H 1.084777 2.166509 3.413362 3.855900 3.325366 9 H 2.154959 1.084819 2.178492 3.420896 3.855608 10 H 3.855799 3.420843 2.178502 1.084839 2.154992 11 H 3.325309 3.855786 3.413343 2.166442 1.084835 12 Ag 3.121579 4.459380 5.006511 4.459437 3.121784 13 Ag 5.327134 6.721739 7.574574 7.231984 5.940965 14 Ag 5.818740 7.122768 7.622567 6.947615 5.609322 15 Ag 5.862310 7.155149 7.540135 6.738692 5.361841 16 Ag 8.489725 9.723798 10.126519 9.363589 8.086878 17 Ag 6.885651 7.937452 8.315335 7.707497 6.626940 6 7 8 9 10 6 N 0.000000 7 H 3.896703 0.000000 8 H 2.099863 4.321899 0.000000 9 H 3.392362 2.522801 2.492005 0.000000 10 H 3.392580 2.522761 4.939833 4.338126 0.000000 11 H 2.099930 4.321900 4.193219 4.939692 2.492185 12 Ag 2.196350 6.092113 3.122213 5.270867 5.271094 13 Ag 4.853961 8.640801 4.785196 7.262717 8.091933 14 Ag 4.941458 8.680670 5.660868 7.877949 7.593357 15 Ag 4.833372 8.603240 5.816622 7.986535 7.310338 16 Ag 7.599168 11.139936 8.346363 10.471584 9.867426 17 Ag 6.169839 9.241285 6.825099 8.620606 8.239361 11 12 13 14 15 11 H 0.000000 12 Ag 3.122298 0.000000 13 Ag 5.933214 2.843878 0.000000 14 Ag 5.271045 3.063927 2.937546 0.000000 15 Ag 4.882004 2.833488 2.750208 2.952639 0.000000 16 Ag 7.600994 5.858475 5.278150 2.818001 5.083013 17 Ag 6.352876 5.050625 5.429942 2.810631 5.668542 16 17 16 Ag 0.000000 17 Ag 2.712342 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2024423 0.0977904 0.0762955 Leave Link 202 at Sat May 24 08:48:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0034695054 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:48:05 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:48:23 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:48:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.85537754279 Leave Link 401 at Sat May 24 08:49:00 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53244470846 DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53244470846 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.00D-05 MaxDP=1.19D-03 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-05 CP: 1.00D+00 E= -1122.53247069806 Delta-E= -0.000025989597 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247069806 IErMin= 2 ErrMin= 4.97D-05 ErrMax= 4.97D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-01 0.108D+01 Coeff: -0.837D-01 0.108D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=1.73D-04 DE=-2.60D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247101826 Delta-E= -0.000000320201 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247101826 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.430D+00 0.607D+00 Coeff: -0.369D-01 0.430D+00 0.607D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=6.93D-05 DE=-3.20D-07 OVMax= 1.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.10D+00 8.47D-01 E= -1122.53247103999 Delta-E= -0.000000021731 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247103999 IErMin= 4 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.446D-01 0.412D+00 0.549D+00 Coeff: -0.553D-02 0.446D-01 0.412D+00 0.549D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=2.68D-05 DE=-2.17D-08 OVMax= 6.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 1.10D+00 8.78D-01 6.19D-01 E= -1122.53247105867 Delta-E= -0.000000018682 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247105867 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03-0.334D-04 0.152D+00 0.235D+00 0.615D+00 Coeff: -0.850D-03-0.334D-04 0.152D+00 0.235D+00 0.615D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=5.85D-06 DE=-1.87D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.10D+00 8.88D-01 6.31D-01 8.19D-01 E= -1122.53247105885 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247105885 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.872D-02 0.168D-01 0.429D-01 0.378D+00 0.570D+00 Coeff: 0.498D-03-0.872D-02 0.168D-01 0.429D-01 0.378D+00 0.570D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=3.18D-06 DE=-1.74D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.10D+00 8.91D-01 6.33D-01 8.43D-01 CP: 7.13D-01 E= -1122.53247105986 Delta-E= -0.000000001009 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247105986 IErMin= 7 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.557D-02 0.135D-02 0.133D-01 0.203D+00 0.364D+00 Coeff-Com: 0.424D+00 Coeff: 0.368D-03-0.557D-02 0.135D-02 0.133D-01 0.203D+00 0.364D+00 Coeff: 0.424D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.05D-06 DE=-1.01D-09 OVMax= 1.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 8.91D-01 6.34D-01 8.53D-01 CP: 7.00D-01 6.29D-01 E= -1122.53247105931 Delta-E= 0.000000000551 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247105986 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.213D-02-0.189D-02 0.183D-02 0.694D-01 0.138D+00 Coeff-Com: 0.249D+00 0.546D+00 Coeff: 0.153D-03-0.213D-02-0.189D-02 0.183D-02 0.694D-01 0.138D+00 Coeff: 0.249D+00 0.546D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=2.26D-07 DE= 5.51D-10 OVMax= 3.36D-07 SCF Done: E(RB+HF-LYP) = -1122.53247106 A.U. after 8 cycles Convg = 0.7307D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055811071D+02 PE=-5.321996365070D+03 EE= 2.175654843398D+03 Leave Link 502 at Sat May 24 08:55:39 2008, MaxMem= 62914560 cpu: 397.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 08:56:06 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 08:56:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 08:58:47 2008, MaxMem= 62914560 cpu: 158.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57810434D+00 1.47642381D-01-1.92107612D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041947 -0.000011512 0.000008017 2 6 -0.000012146 0.000006707 -0.000017160 3 6 0.000003799 0.000003403 0.000008696 4 6 -0.000011391 -0.000003223 -0.000005953 5 6 0.000003561 -0.000019200 0.000052192 6 7 0.000068737 0.000043268 -0.000057212 7 1 -0.000007229 0.000001552 -0.000000369 8 1 -0.000002214 0.000000199 -0.000003001 9 1 -0.000008018 0.000003765 -0.000003428 10 1 0.000000399 -0.000000838 0.000000246 11 1 0.000003071 -0.000005772 0.000000160 12 47 -0.000032003 -0.000016720 0.000012868 13 47 0.000025941 0.000020799 0.000009291 14 47 -0.000023442 -0.000032500 0.000023913 15 47 -0.000019786 0.000046278 0.000011165 16 47 0.000037100 -0.000043962 -0.000010173 17 47 0.000015569 0.000007756 -0.000029252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068737 RMS 0.000023417 Leave Link 716 at Sat May 24 08:58:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060840 RMS 0.000014207 Search for a local minimum. Step number 70 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 Trust test= 1.88D+00 RLast= 2.50D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00010 0.00057 0.00140 0.00246 0.00323 Eigenvalues --- 0.00560 0.00724 0.01199 0.01362 0.01876 Eigenvalues --- 0.02002 0.02017 0.02034 0.02073 0.02111 Eigenvalues --- 0.02144 0.02270 0.02448 0.03030 0.03705 Eigenvalues --- 0.04989 0.06149 0.07512 0.10720 0.13571 Eigenvalues --- 0.15945 0.16009 0.16020 0.16085 0.16431 Eigenvalues --- 0.19891 0.22071 0.22278 0.25063 0.35286 Eigenvalues --- 0.35402 0.35406 0.35417 0.35423 0.41685 Eigenvalues --- 0.42120 0.44482 0.45818 0.51046 0.52627 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35155512D-07. Quartic linear search produced a step of 0.26243. Iteration 1 RMS(Cart)= 0.00572227 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64807 -0.00001 0.00000 -0.00001 -0.00002 2.64805 R2 2.58464 0.00003 0.00000 0.00005 0.00005 2.58469 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.66134 0.00001 0.00000 0.00000 0.00000 2.66133 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66152 0.00000 0.00000 0.00000 0.00000 2.66152 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64776 -0.00002 0.00000 -0.00001 0.00000 2.64776 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58495 0.00001 0.00000 -0.00001 0.00000 2.58495 R11 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R12 4.15050 -0.00002 -0.00003 -0.00008 -0.00011 4.15039 R13 5.37415 -0.00001 -0.00009 -0.00029 -0.00039 5.37376 R14 5.78998 0.00000 0.00014 0.00036 0.00051 5.79050 R15 5.55116 0.00000 0.00013 -0.00045 -0.00032 5.55084 R16 5.19714 -0.00001 0.00004 -0.00008 -0.00002 5.19712 R17 5.57968 0.00004 -0.00045 0.00070 0.00023 5.57991 R18 5.32525 0.00004 -0.00002 0.00040 0.00037 5.32562 R19 5.31132 0.00002 -0.00009 -0.00019 -0.00028 5.31104 R20 9.60550 0.00002 0.00149 0.00010 0.00160 9.60710 R21 5.12558 -0.00004 0.00010 -0.00012 -0.00001 5.12558 A1 2.12845 -0.00001 0.00000 0.00001 0.00001 2.12846 A2 2.10708 0.00000 0.00000 -0.00001 -0.00001 2.10707 A3 2.04765 0.00001 -0.00001 0.00000 -0.00001 2.04765 A4 2.07875 0.00001 0.00000 0.00001 0.00001 2.07875 A5 2.08803 0.00000 0.00000 -0.00001 -0.00001 2.08802 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A7 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 A8 2.10361 0.00000 0.00000 0.00001 0.00001 2.10362 A9 2.10361 0.00000 0.00000 0.00000 0.00001 2.10362 A10 2.07863 0.00000 0.00000 0.00001 0.00001 2.07865 A11 2.11625 0.00000 0.00000 0.00000 0.00000 2.11625 A12 2.08830 -0.00001 0.00000 -0.00001 -0.00001 2.08829 A13 2.12859 0.00001 0.00000 0.00002 0.00001 2.12860 A14 2.10714 0.00000 0.00000 0.00002 0.00003 2.10716 A15 2.04745 -0.00001 0.00000 -0.00004 -0.00004 2.04741 A16 2.07599 -0.00001 0.00000 -0.00003 -0.00003 2.07596 A17 2.10318 -0.00005 -0.00001 -0.00041 -0.00044 2.10274 A18 2.10327 0.00006 0.00001 0.00043 0.00046 2.10373 A19 2.59149 0.00002 -0.00009 0.00058 0.00046 2.59195 A20 2.43156 -0.00001 0.00019 0.00009 0.00030 2.43186 A21 1.06180 0.00002 0.00002 0.00011 0.00012 1.06192 A22 0.98009 0.00002 0.00004 -0.00004 0.00000 0.98008 A23 2.06844 0.00001 -0.00055 -0.00027 -0.00083 2.06761 A24 2.32107 0.00000 -0.00086 0.00220 0.00136 2.32243 A25 2.77837 -0.00001 -0.00166 0.00160 -0.00005 2.77831 A26 1.37126 0.00001 -0.00063 0.00095 0.00033 1.37159 A27 1.53229 0.00001 -0.00076 0.00044 -0.00033 1.53196 A28 3.80183 -0.00003 -0.00148 0.00190 0.00043 3.80226 A29 3.72841 0.00001 -0.00035 0.00714 0.00646 3.73488 A30 3.01191 0.00000 0.00067 -0.00199 -0.00134 3.01058 A31 3.49955 0.00001 -0.00302 0.00335 0.00031 3.49986 D1 0.00057 0.00000 -0.00001 0.00004 0.00003 0.00060 D2 3.13914 0.00000 -0.00001 0.00005 0.00005 3.13918 D3 -3.13786 0.00000 -0.00001 -0.00002 -0.00003 -3.13790 D4 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D5 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00008 D6 -3.10015 0.00000 0.00007 0.00010 0.00017 -3.09998 D7 3.13861 0.00000 0.00001 0.00005 0.00006 3.13867 D8 0.03838 0.00000 0.00008 0.00016 0.00023 0.03861 D9 -0.00090 0.00000 0.00000 -0.00003 -0.00003 -0.00093 D10 3.13876 0.00000 0.00000 -0.00002 -0.00002 3.13874 D11 -3.13942 0.00000 0.00000 -0.00004 -0.00005 -3.13947 D12 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00021 D13 0.00062 0.00000 0.00001 -0.00001 0.00000 0.00062 D14 3.13913 0.00000 0.00001 0.00001 0.00002 3.13915 D15 -3.13904 0.00000 0.00000 -0.00001 -0.00001 -3.13905 D16 -0.00053 0.00000 0.00000 0.00000 0.00001 -0.00052 D17 0.00003 0.00000 0.00000 0.00003 0.00002 0.00005 D18 3.13807 0.00000 0.00001 0.00003 0.00003 3.13810 D19 -3.13854 0.00000 0.00000 0.00002 0.00001 -3.13853 D20 -0.00050 0.00000 0.00001 0.00001 0.00002 -0.00048 D21 -0.00038 0.00000 0.00000 -0.00002 -0.00002 -0.00040 D22 3.09985 -0.00001 -0.00007 -0.00015 -0.00022 3.09963 D23 -3.13854 0.00000 -0.00001 -0.00002 -0.00003 -3.13857 D24 -0.03831 0.00000 -0.00008 -0.00015 -0.00023 -0.03854 D25 0.14134 0.00000 0.00184 -0.00873 -0.00691 0.13443 D26 -1.84912 -0.00001 0.00153 -0.00980 -0.00827 -1.85739 D27 -2.95824 0.00000 0.00190 -0.00861 -0.00672 -2.96496 D28 1.33449 0.00000 0.00160 -0.00967 -0.00808 1.32641 D29 2.65626 0.00000 -0.00019 -0.00064 -0.00085 2.65541 D30 -2.53781 0.00001 0.00005 0.00089 0.00092 -2.53688 D31 0.19231 -0.00001 -0.00173 0.00297 0.00122 0.19352 D32 1.70070 -0.00001 0.00023 -0.00070 -0.00048 1.70022 D33 -1.23726 0.00000 -0.00296 0.00417 0.00122 -1.23604 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.016160 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-9.417263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 08:58:51 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445831 -0.465036 -0.906589 2 6 0 0.681345 -0.697698 0.455031 3 6 0 1.848786 -0.177927 1.046870 4 6 0 2.746039 0.560099 0.250698 5 6 0 2.451322 0.756219 -1.104976 6 7 0 1.316997 0.252046 -1.679658 7 1 0 2.052991 -0.341999 2.100542 8 1 0 -0.446466 -0.850188 -1.388468 9 1 0 -0.036263 -1.269820 1.033433 10 1 0 3.655270 0.979319 0.668349 11 1 0 3.122139 1.323124 -1.741755 12 47 0 0.862077 0.653994 -3.790389 13 47 0 -1.000069 0.529270 -5.935925 14 47 0 1.756462 -0.258585 -6.575455 15 47 0 0.917972 2.500233 -5.939332 16 47 0 3.044330 -0.978080 -8.976696 17 47 0 3.411939 -2.520851 -6.776354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401288 0.000000 3 C 2.422131 1.408316 0.000000 4 C 2.771493 2.426266 1.408416 0.000000 5 C 2.356441 2.771338 2.422008 1.401133 0.000000 6 N 1.367761 2.421356 2.810984 2.421432 1.367897 7 H 3.411882 2.171552 1.085746 2.171640 3.411759 8 H 1.084778 2.166495 3.413354 3.855887 3.325370 9 H 2.154943 1.084820 2.178491 3.420890 3.855607 10 H 3.855786 3.420836 2.178504 1.084840 2.154982 11 H 3.325303 3.855784 3.413358 2.166456 1.084834 12 Ag 3.121184 4.459073 5.006473 4.459655 3.122114 13 Ag 5.326677 6.721378 7.574663 7.232467 5.941520 14 Ag 5.822063 7.125759 7.623311 6.945926 5.607031 15 Ag 5.860395 7.153365 7.539627 6.739616 5.363184 16 Ag 8.493646 9.727271 10.126275 9.359475 8.082291 17 Ag 6.890450 7.941849 8.314780 7.701632 6.620158 6 7 8 9 10 6 N 0.000000 7 H 3.896728 0.000000 8 H 2.099884 4.321890 0.000000 9 H 3.392381 2.522807 2.491979 0.000000 10 H 3.392578 2.522767 4.939821 4.338125 0.000000 11 H 2.099906 4.321916 4.193214 4.939690 2.492195 12 Ag 2.196293 6.092073 3.121550 5.270421 5.271444 13 Ag 4.854014 8.640896 4.784218 7.262066 8.092661 14 Ag 4.941933 8.681464 5.666368 7.882363 7.590164 15 Ag 4.833052 8.602681 5.813551 7.983941 7.312143 16 Ag 7.598924 11.139684 8.353635 10.477493 9.860606 17 Ag 6.168796 9.240856 6.834305 8.628322 8.230067 11 12 13 14 15 11 H 0.000000 12 Ag 3.122903 0.000000 13 Ag 5.934127 2.843671 0.000000 14 Ag 5.266074 3.064199 2.937376 0.000000 15 Ag 4.885037 2.833669 2.750198 2.952761 0.000000 16 Ag 7.592493 5.858641 5.279731 2.818197 5.083861 17 Ag 6.340923 5.049497 5.429123 2.810482 5.668489 16 17 16 Ag 0.000000 17 Ag 2.712339 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2024378 0.0977919 0.0762957 Leave Link 202 at Sat May 24 08:58:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0049858045 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 08:58:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 08:59:12 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 08:59:12 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 Sat May 24 08:59:14 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53243580172 DIIS: error= 4.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53243580172 IErMin= 1 ErrMin= 4.51D-04 ErrMax= 4.51D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=1.25D-03 OVMax= 2.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 1.00D+00 E= -1122.53247076523 Delta-E= -0.000034963505 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247076523 IErMin= 2 ErrMin= 6.98D-05 ErrMax= 6.98D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-01 0.110D+01 Coeff: -0.969D-01 0.110D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.48D-04 DE=-3.50D-05 OVMax= 2.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247127935 Delta-E= -0.000000514121 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247127935 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.307D+00 0.723D+00 Coeff: -0.303D-01 0.307D+00 0.723D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=5.96D-05 DE=-5.14D-07 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.10D+00 8.55D-01 E= -1122.53247128428 Delta-E= -0.000000004931 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247128428 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.534D-01 0.485D+00 0.468D+00 Coeff: -0.664D-02 0.534D-01 0.485D+00 0.468D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=3.30D-05 DE=-4.93D-09 OVMax= 6.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 1.00D+00 1.11D+00 8.85D-01 5.69D-01 E= -1122.53247130637 Delta-E= -0.000000022088 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247130637 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-03 0.116D-02 0.146D+00 0.184D+00 0.670D+00 Coeff: -0.810D-03 0.116D-02 0.146D+00 0.184D+00 0.670D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=7.30D-06 DE=-2.21D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.11D+00 8.97D-01 5.84D-01 8.36D-01 E= -1122.53247130647 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247130647 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.103D-01 0.465D-02 0.348D-01 0.466D+00 0.504D+00 Coeff: 0.772D-03-0.103D-01 0.465D-02 0.348D-01 0.466D+00 0.504D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=3.32D-06 DE=-9.82D-11 OVMax= 5.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.11D+00 9.00D-01 5.92D-01 8.78D-01 CP: 5.70D-01 E= -1122.53247130763 Delta-E= -0.000000001165 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247130763 IErMin= 7 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.680D-02-0.286D-02 0.157D-01 0.277D+00 0.324D+00 Coeff-Com: 0.393D+00 Coeff: 0.536D-03-0.680D-02-0.286D-02 0.157D-01 0.277D+00 0.324D+00 Coeff: 0.393D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.01D-06 DE=-1.17D-09 OVMax= 1.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.11D+00 9.00D-01 5.92D-01 8.85D-01 CP: 5.64D-01 5.67D-01 E= -1122.53247130690 Delta-E= 0.000000000729 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247130763 IErMin= 8 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.171D-02-0.208D-02 0.263D-02 0.635D-01 0.766D-01 Coeff-Com: 0.177D+00 0.684D+00 Coeff: 0.143D-03-0.171D-02-0.208D-02 0.263D-02 0.635D-01 0.766D-01 Coeff: 0.177D+00 0.684D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=1.31D-07 DE= 7.29D-10 OVMax= 3.18D-07 SCF Done: E(RB+HF-LYP) = -1122.53247131 A.U. after 8 cycles Convg = 0.6595D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055579314D+02 PE=-5.321999252052D+03 EE= 2.175656237009D+03 Leave Link 502 at Sat May 24 09:05:52 2008, MaxMem= 62914560 cpu: 396.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 09:06:19 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 09:06:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 09:09:00 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57825203D+00 1.48108084D-01-1.92100712D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031843 -0.000007528 -0.000002437 2 6 -0.000012688 0.000004452 -0.000011047 3 6 0.000004545 0.000004370 0.000005554 4 6 -0.000008402 -0.000004001 -0.000003275 5 6 -0.000000972 -0.000017864 0.000036590 6 7 0.000048894 0.000027247 -0.000033651 7 1 -0.000007274 0.000001221 0.000000085 8 1 -0.000003122 0.000001645 -0.000001424 9 1 -0.000008007 0.000004158 -0.000003303 10 1 0.000000095 -0.000001362 0.000000949 11 1 0.000003223 -0.000003480 0.000002043 12 47 -0.000012643 -0.000000668 0.000001520 13 47 0.000019038 0.000019172 0.000000890 14 47 -0.000020743 -0.000031935 0.000026982 15 47 -0.000020243 0.000042780 0.000016249 16 47 0.000031948 -0.000039932 -0.000004204 17 47 0.000018194 0.000001724 -0.000031519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048894 RMS 0.000018363 Leave Link 716 at Sat May 24 09:09:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039951 RMS 0.000010926 Search for a local minimum. Step number 71 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Trust test= 2.63D+00 RLast= 1.68D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00011 0.00045 0.00141 0.00246 0.00328 Eigenvalues --- 0.00569 0.00670 0.01197 0.01605 0.01893 Eigenvalues --- 0.02003 0.02017 0.02034 0.02071 0.02111 Eigenvalues --- 0.02139 0.02288 0.02450 0.02789 0.03633 Eigenvalues --- 0.04937 0.06159 0.07735 0.09472 0.12382 Eigenvalues --- 0.15948 0.16006 0.16010 0.16031 0.16451 Eigenvalues --- 0.18153 0.22064 0.22231 0.25068 0.35285 Eigenvalues --- 0.35402 0.35406 0.35415 0.35423 0.41697 Eigenvalues --- 0.42076 0.44480 0.45759 0.51024 0.52198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72989403D-07. Quartic linear search produced a step of 0.13850. Iteration 1 RMS(Cart)= 0.01249961 RMS(Int)= 0.00014046 Iteration 2 RMS(Cart)= 0.00012468 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00000 0.00000 -0.00001 -0.00001 2.64804 R2 2.58469 0.00002 0.00001 0.00005 0.00006 2.58475 R3 2.04993 0.00000 0.00000 0.00001 0.00001 2.04994 R4 2.66133 0.00001 0.00000 0.00003 0.00003 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66152 -0.00001 0.00000 -0.00001 -0.00001 2.66151 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64776 -0.00001 0.00000 -0.00005 -0.00005 2.64771 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58495 0.00000 0.00000 0.00005 0.00005 2.58500 R11 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 R12 4.15039 -0.00001 -0.00001 -0.00042 -0.00043 4.14996 R13 5.37376 -0.00001 -0.00005 -0.00037 -0.00040 5.37336 R14 5.79050 -0.00001 0.00007 -0.00024 -0.00018 5.79032 R15 5.55084 0.00000 -0.00004 0.00171 0.00166 5.55250 R16 5.19712 -0.00001 0.00000 -0.00022 -0.00023 5.19689 R17 5.57991 0.00004 0.00003 -0.00163 -0.00156 5.57835 R18 5.32562 0.00002 0.00005 0.00063 0.00069 5.32631 R19 5.31104 0.00002 -0.00004 -0.00046 -0.00051 5.31054 R20 9.60710 0.00002 0.00022 0.00958 0.00977 9.61688 R21 5.12558 -0.00003 0.00000 0.00022 0.00025 5.12582 A1 2.12846 -0.00001 0.00000 0.00000 0.00000 2.12846 A2 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A3 2.04765 0.00001 0.00000 -0.00001 -0.00001 2.04764 A4 2.07875 0.00000 0.00000 0.00002 0.00002 2.07878 A5 2.08802 0.00000 0.00000 -0.00002 -0.00002 2.08800 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A7 2.07595 0.00000 0.00000 -0.00002 -0.00002 2.07593 A8 2.10362 0.00000 0.00000 0.00001 0.00002 2.10364 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07865 0.00000 0.00000 0.00001 0.00001 2.07866 A11 2.11625 0.00000 0.00000 0.00002 0.00002 2.11627 A12 2.08829 -0.00001 0.00000 -0.00003 -0.00003 2.08826 A13 2.12860 0.00001 0.00000 0.00004 0.00004 2.12864 A14 2.10716 0.00000 0.00000 -0.00001 -0.00001 2.10715 A15 2.04741 -0.00001 0.00000 -0.00003 -0.00003 2.04738 A16 2.07596 0.00000 0.00000 -0.00005 -0.00006 2.07590 A17 2.10274 -0.00004 -0.00006 0.00017 0.00012 2.10286 A18 2.10373 0.00004 0.00006 -0.00014 -0.00009 2.10364 A19 2.59195 0.00001 0.00006 0.00001 0.00008 2.59203 A20 2.43186 -0.00001 0.00004 -0.00012 -0.00009 2.43177 A21 1.06192 0.00001 0.00002 0.00004 0.00001 1.06193 A22 0.98008 0.00001 0.00000 0.00014 0.00010 0.98018 A23 2.06761 0.00001 -0.00011 -0.00244 -0.00238 2.06523 A24 2.32243 0.00000 0.00019 -0.00689 -0.00668 2.31575 A25 2.77831 0.00000 -0.00001 -0.01179 -0.01178 2.76653 A26 1.37159 0.00000 0.00005 -0.00427 -0.00421 1.36738 A27 1.53196 0.00001 -0.00005 -0.00482 -0.00489 1.52707 A28 3.80226 -0.00002 0.00006 -0.01161 -0.01161 3.79065 A29 3.73488 0.00000 0.00090 -0.00939 -0.00831 3.72657 A30 3.01058 0.00000 -0.00019 0.00560 0.00531 3.01588 A31 3.49986 0.00001 0.00004 -0.01948 -0.01951 3.48036 D1 0.00060 0.00000 0.00000 -0.00007 -0.00007 0.00053 D2 3.13918 0.00000 0.00001 -0.00007 -0.00007 3.13912 D3 -3.13790 0.00000 0.00000 -0.00005 -0.00006 -3.13796 D4 0.00069 0.00000 0.00000 -0.00005 -0.00006 0.00063 D5 0.00008 0.00000 0.00000 0.00009 0.00009 0.00016 D6 -3.09998 0.00000 0.00002 0.00069 0.00071 -3.09927 D7 3.13867 0.00000 0.00001 0.00007 0.00008 3.13875 D8 0.03861 0.00000 0.00003 0.00067 0.00070 0.03931 D9 -0.00093 0.00000 0.00000 0.00000 -0.00001 -0.00094 D10 3.13874 0.00000 0.00000 -0.00001 -0.00001 3.13873 D11 -3.13947 0.00000 -0.00001 0.00000 -0.00001 -3.13947 D12 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00019 D13 0.00062 0.00000 0.00000 0.00006 0.00006 0.00068 D14 3.13915 0.00000 0.00000 0.00000 0.00001 3.13915 D15 -3.13905 0.00000 0.00000 0.00007 0.00006 -3.13899 D16 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D17 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D18 3.13810 0.00000 0.00000 -0.00004 -0.00004 3.13807 D19 -3.13853 0.00000 0.00000 0.00001 0.00001 -3.13851 D20 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D21 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00044 D22 3.09963 0.00000 -0.00003 -0.00062 -0.00065 3.09898 D23 -3.13857 0.00000 0.00000 -0.00003 -0.00004 -3.13861 D24 -0.03854 0.00000 -0.00003 -0.00062 -0.00065 -0.03919 D25 0.13443 0.00000 -0.00096 0.01528 0.01432 0.14876 D26 -1.85739 -0.00001 -0.00115 0.01438 0.01325 -1.84414 D27 -2.96496 0.00000 -0.00093 0.01588 0.01495 -2.95000 D28 1.32641 0.00000 -0.00112 0.01499 0.01388 1.34029 D29 2.65541 0.00000 -0.00012 0.00008 -0.00005 2.65536 D30 -2.53688 0.00000 0.00013 0.00040 0.00055 -2.53634 D31 0.19352 -0.00001 0.00017 -0.01292 -0.01278 0.18075 D32 1.70022 -0.00001 -0.00007 0.00163 0.00155 1.70178 D33 -1.23604 0.00000 0.00017 -0.02142 -0.02121 -1.25725 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.054683 0.001800 NO RMS Displacement 0.012519 0.001200 NO Predicted change in Energy=-6.460163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 09:09:05 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450638 -0.471043 -0.910711 2 6 0 0.684314 -0.705346 0.450940 3 6 0 1.847041 -0.179632 1.046831 4 6 0 2.741571 0.565820 0.254532 5 6 0 2.448894 0.763255 -1.101366 6 7 0 1.319133 0.253341 -1.680023 7 1 0 2.049714 -0.344830 2.100621 8 1 0 -0.438032 -0.860717 -1.395657 9 1 0 -0.031098 -1.283286 1.026272 10 1 0 3.647151 0.989776 0.675327 11 1 0 3.117680 1.335843 -1.735195 12 47 0 0.866442 0.658490 -3.790383 13 47 0 -0.997341 0.548182 -5.935006 14 47 0 1.753964 -0.260119 -6.575559 15 47 0 0.936007 2.503962 -5.939378 16 47 0 3.015393 -1.003990 -8.983827 17 47 0 3.419229 -2.515585 -6.768091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401284 0.000000 3 C 2.422155 1.408331 0.000000 4 C 2.771507 2.426261 1.408410 0.000000 5 C 2.356453 2.771314 2.421985 1.401107 0.000000 6 N 1.367793 2.421379 2.811029 2.421461 1.367924 7 H 3.411905 2.171574 1.085744 2.171633 3.411732 8 H 1.084782 2.166500 3.413383 3.855905 3.325392 9 H 2.154927 1.084821 2.178504 3.420886 3.855584 10 H 3.855802 3.420846 2.178514 1.084843 2.154941 11 H 3.325316 3.855763 3.413335 2.166428 1.084837 12 Ag 3.121097 4.458928 5.006262 4.459376 3.121849 13 Ag 5.327195 6.721578 7.574053 7.231193 5.940275 14 Ag 5.816670 7.121381 7.623383 6.950373 5.612220 15 Ag 5.862912 7.155360 7.539150 6.736541 5.359594 16 Ag 8.487473 9.723063 10.132063 9.374783 8.097980 17 Ag 6.877615 7.929132 8.306711 7.698799 6.618468 6 7 8 9 10 6 N 0.000000 7 H 3.896771 0.000000 8 H 2.099909 4.321918 0.000000 9 H 3.392400 2.522836 2.491967 0.000000 10 H 3.392592 2.522784 4.939840 4.338143 0.000000 11 H 2.099911 4.321885 4.193239 4.939670 2.492131 12 Ag 2.196063 6.091855 3.121595 5.270316 5.271116 13 Ag 4.853645 8.640215 4.785762 7.262733 8.090910 14 Ag 4.941558 8.681632 5.656585 7.875351 7.597483 15 Ag 4.832617 8.602182 5.818458 7.987416 7.307352 16 Ag 7.602877 11.145941 8.338285 10.467148 9.882990 17 Ag 6.161638 9.232648 6.817631 8.612514 8.230673 11 12 13 14 15 11 H 0.000000 12 Ag 3.122608 0.000000 13 Ag 5.932303 2.843460 0.000000 14 Ag 5.275978 3.064106 2.938254 0.000000 15 Ag 4.878458 2.833512 2.750078 2.951935 0.000000 16 Ag 7.617608 5.861203 5.273195 2.818564 5.089032 17 Ag 6.344642 5.045614 5.439374 2.810214 5.661185 16 17 16 Ag 0.000000 17 Ag 2.712469 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2025164 0.0978535 0.0762567 Leave Link 202 at Sat May 24 09:09:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0596288285 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 09:09:10 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15689. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200590 NUsed= 205508 NTot= 205524 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 09:09:28 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 09:09:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.81557869676 Leave Link 401 at Sat May 24 09:10:04 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205507 words used for storage of precomputed grid. IEnd= 365362 IEndB= 365362 NGot= 62914560 MDV= 62609311 LenX= 62609311 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53235217453 DIIS: error= 7.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53235217453 IErMin= 1 ErrMin= 7.29D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.90D-05 MaxDP=2.20D-03 OVMax= 3.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.90D-05 CP: 1.00D+00 E= -1122.53246977096 Delta-E= -0.000117596429 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246977096 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.880D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.879D-01 0.109D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=3.23D-04 DE=-1.18D-04 OVMax= 4.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247133931 Delta-E= -0.000001568345 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247133931 IErMin= 3 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-01 0.361D+00 0.672D+00 Coeff: -0.326D-01 0.361D+00 0.672D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=1.24D-04 DE=-1.57D-06 OVMax= 2.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.10D+00 8.58D-01 E= -1122.53247138199 Delta-E= -0.000000042683 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247138199 IErMin= 4 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 9.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.449D-01 0.453D+00 0.507D+00 Coeff: -0.568D-02 0.449D-01 0.453D+00 0.507D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=5.93D-05 DE=-4.27D-08 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.71D-07 CP: 1.00D+00 1.10D+00 8.89D-01 5.93D-01 E= -1122.53247146270 Delta-E= -0.000000080712 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247146270 IErMin= 5 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-03-0.801D-03 0.149D+00 0.203D+00 0.649D+00 Coeff: -0.718D-03-0.801D-03 0.149D+00 0.203D+00 0.649D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=1.47D-05 DE=-8.07D-08 OVMax= 2.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.10D+00 8.99D-01 6.07D-01 8.30D-01 E= -1122.53247146448 Delta-E= -0.000000001782 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247146448 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-03-0.916D-02 0.748D-02 0.304D-01 0.390D+00 0.581D+00 Coeff: 0.608D-03-0.916D-02 0.748D-02 0.304D-01 0.390D+00 0.581D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=5.46D-06 DE=-1.78D-09 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 1.00D+00 1.10D+00 9.02D-01 6.10D-01 8.69D-01 CP: 6.53D-01 E= -1122.53247146448 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53247146448 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.384D-02-0.205D-02 0.661D-02 0.145D+00 0.242D+00 Coeff-Com: 0.612D+00 Coeff: 0.279D-03-0.384D-02-0.205D-02 0.661D-02 0.145D+00 0.242D+00 Coeff: 0.612D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=4.98D-07 DE= 5.00D-12 OVMax= 1.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.10D+00 9.02D-01 6.11D-01 8.72D-01 CP: 6.54D-01 7.71D-01 E= -1122.53247146343 Delta-E= 0.000000001046 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1122.53247146448 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 6.87D-13 BMatP= 7.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-04-0.770D-03-0.145D-02 0.204D-03 0.246D-01 0.465D-01 Coeff-Com: 0.264D+00 0.667D+00 Coeff: 0.625D-04-0.770D-03-0.145D-02 0.204D-03 0.246D-01 0.465D-01 Coeff: 0.264D+00 0.667D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=2.24D-07 DE= 1.05D-09 OVMax= 3.55D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.23D-09 CP: 1.00D+00 1.10D+00 9.02D-01 6.12D-01 8.74D-01 CP: 6.49D-01 7.86D-01 8.63D-01 E= -1122.53247146497 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53247146497 IErMin= 9 ErrMin= 5.79D-08 ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 6.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-05-0.413D-04-0.670D-03-0.663D-03-0.109D-02 0.190D-02 Coeff-Com: 0.938D-01 0.420D+00 0.487D+00 Coeff: 0.737D-05-0.413D-04-0.670D-03-0.663D-03-0.109D-02 0.190D-02 Coeff: 0.938D-01 0.420D+00 0.487D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=1.45D-07 DE=-1.54D-09 OVMax= 2.24D-07 SCF Done: E(RB+HF-LYP) = -1122.53247146 A.U. after 9 cycles Convg = 0.3165D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055282517D+02 PE=-5.322107565534D+03 EE= 2.175709936989D+03 Leave Link 502 at Sat May 24 09:17:31 2008, MaxMem= 62914560 cpu: 445.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15689. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 09:17:59 2008, MaxMem= 62914560 cpu: 26.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 09:17:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 09:20:39 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.57981253D+00 1.51997324D-01-1.92088991D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017421 0.000006186 -0.000016254 2 6 -0.000008256 0.000000578 -0.000004543 3 6 -0.000004266 0.000002513 -0.000001718 4 6 -0.000001414 -0.000003033 0.000013578 5 6 -0.000015333 -0.000015251 -0.000003181 6 7 0.000050972 0.000018799 0.000032002 7 1 -0.000007997 -0.000000375 0.000001422 8 1 -0.000001723 0.000002839 -0.000001156 9 1 -0.000006607 0.000004282 -0.000001607 10 1 -0.000001940 -0.000003816 0.000002550 11 1 0.000004020 -0.000003162 0.000003723 12 47 -0.000018234 -0.000008855 -0.000018901 13 47 0.000019465 0.000007140 -0.000000293 14 47 -0.000019732 -0.000027146 0.000014583 15 47 -0.000016191 0.000063752 0.000000202 16 47 0.000025231 -0.000048675 0.000033414 17 47 0.000019426 0.000004226 -0.000053820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063752 RMS 0.000019732 Leave Link 716 at Sat May 24 09:20:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059672 RMS 0.000014053 Search for a local minimum. Step number 72 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 Trust test= 2.45D+00 RLast= 4.86D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00007 0.00042 0.00142 0.00251 0.00318 Eigenvalues --- 0.00540 0.00643 0.01206 0.01381 0.01888 Eigenvalues --- 0.02003 0.02017 0.02034 0.02069 0.02111 Eigenvalues --- 0.02138 0.02281 0.02452 0.02667 0.03408 Eigenvalues --- 0.04924 0.06050 0.08142 0.09145 0.12981 Eigenvalues --- 0.15950 0.15996 0.16010 0.16031 0.16437 Eigenvalues --- 0.18878 0.22052 0.22337 0.25205 0.35286 Eigenvalues --- 0.35402 0.35406 0.35418 0.35423 0.41700 Eigenvalues --- 0.42140 0.44481 0.45799 0.51043 0.52581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.20637656D-07. Quartic linear search produced a step of 1.35200. Iteration 1 RMS(Cart)= 0.02071265 RMS(Int)= 0.00048688 Iteration 2 RMS(Cart)= 0.00044849 RMS(Int)= 0.00016032 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.00000 -0.00001 0.00000 -0.00002 2.64802 R2 2.58475 0.00000 0.00008 0.00001 0.00009 2.58485 R3 2.04994 0.00000 0.00001 0.00000 0.00001 2.04995 R4 2.66136 0.00000 0.00004 -0.00001 0.00002 2.66138 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66151 0.00000 -0.00002 0.00000 -0.00001 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64771 0.00001 -0.00007 0.00002 -0.00004 2.64767 R9 2.05006 0.00000 0.00001 0.00000 0.00000 2.05006 R10 2.58500 -0.00002 0.00007 -0.00003 0.00004 2.58504 R11 2.05005 0.00000 0.00001 0.00000 0.00000 2.05005 R12 4.14996 0.00003 -0.00059 0.00029 -0.00031 4.14965 R13 5.37336 0.00000 -0.00054 -0.00134 -0.00187 5.37149 R14 5.79032 0.00000 -0.00024 -0.00006 -0.00023 5.79009 R15 5.55250 -0.00001 0.00224 0.00050 0.00270 5.55520 R16 5.19689 0.00000 -0.00031 0.00002 -0.00026 5.19663 R17 5.57835 0.00006 -0.00211 0.00038 -0.00164 5.57671 R18 5.32631 0.00002 0.00094 -0.00004 0.00089 5.32720 R19 5.31054 0.00003 -0.00068 0.00015 -0.00060 5.30993 R20 9.61688 0.00001 0.01321 0.00793 0.02100 9.63787 R21 5.12582 -0.00006 0.00033 -0.00050 0.00003 5.12586 A1 2.12846 0.00000 0.00000 0.00001 0.00002 2.12848 A2 2.10708 0.00000 0.00001 -0.00001 0.00000 2.10708 A3 2.04764 0.00000 -0.00001 0.00001 -0.00001 2.04762 A4 2.07878 0.00000 0.00003 -0.00001 0.00002 2.07879 A5 2.08800 0.00000 -0.00003 0.00001 -0.00002 2.08798 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A7 2.07593 0.00000 -0.00002 0.00000 -0.00003 2.07590 A8 2.10364 0.00000 0.00002 0.00000 0.00002 2.10366 A9 2.10362 0.00000 0.00000 0.00000 0.00001 2.10362 A10 2.07866 0.00000 0.00001 0.00001 0.00002 2.07868 A11 2.11627 0.00000 0.00003 -0.00001 0.00002 2.11629 A12 2.08826 0.00000 -0.00004 0.00000 -0.00004 2.08821 A13 2.12864 0.00000 0.00006 -0.00001 0.00004 2.12869 A14 2.10715 0.00000 -0.00001 0.00001 0.00000 2.10716 A15 2.04738 0.00000 -0.00004 -0.00001 -0.00004 2.04734 A16 2.07590 0.00000 -0.00007 0.00000 -0.00007 2.07583 A17 2.10286 -0.00004 0.00016 -0.00035 -0.00024 2.10262 A18 2.10364 0.00004 -0.00012 0.00036 0.00029 2.10393 A19 2.59203 0.00001 0.00011 0.00024 0.00025 2.59228 A20 2.43177 -0.00001 -0.00012 -0.00010 -0.00014 2.43163 A21 1.06193 0.00004 0.00001 0.00038 0.00012 1.06205 A22 0.98018 0.00003 0.00013 0.00018 0.00006 0.98024 A23 2.06523 0.00002 -0.00322 -0.00095 -0.00340 2.06183 A24 2.31575 0.00000 -0.00903 -0.00481 -0.01361 2.30214 A25 2.76653 0.00000 -0.01593 -0.00541 -0.02128 2.74525 A26 1.36738 0.00000 -0.00570 -0.00344 -0.00907 1.35831 A27 1.52707 0.00002 -0.00661 -0.00255 -0.00929 1.51779 A28 3.79065 -0.00003 -0.01569 -0.00548 -0.02136 3.76930 A29 3.72657 0.00000 -0.01123 0.00050 -0.01144 3.71513 A30 3.01588 0.00000 0.00718 0.00385 0.01038 3.02626 A31 3.48036 -0.00001 -0.02637 -0.01484 -0.04163 3.43872 D1 0.00053 0.00000 -0.00009 0.00003 -0.00007 0.00046 D2 3.13912 0.00000 -0.00009 0.00007 -0.00003 3.13909 D3 -3.13796 0.00000 -0.00008 -0.00008 -0.00016 -3.13811 D4 0.00063 0.00000 -0.00008 -0.00005 -0.00012 0.00051 D5 0.00016 0.00000 0.00012 -0.00002 0.00011 0.00027 D6 -3.09927 0.00000 0.00096 -0.00012 0.00085 -3.09843 D7 3.13875 0.00000 0.00011 0.00009 0.00019 3.13894 D8 0.03931 0.00000 0.00095 -0.00001 0.00093 0.04025 D9 -0.00094 0.00000 -0.00001 -0.00002 -0.00002 -0.00096 D10 3.13873 0.00000 -0.00002 0.00005 0.00003 3.13876 D11 -3.13947 0.00000 -0.00001 -0.00006 -0.00006 -3.13954 D12 0.00019 0.00000 -0.00002 0.00001 -0.00001 0.00018 D13 0.00068 0.00000 0.00008 -0.00001 0.00007 0.00075 D14 3.13915 0.00000 0.00001 0.00007 0.00008 3.13923 D15 -3.13899 0.00000 0.00009 -0.00007 0.00002 -3.13897 D16 -0.00051 0.00000 0.00002 0.00001 0.00002 -0.00049 D17 0.00001 0.00000 -0.00005 0.00002 -0.00004 -0.00002 D18 3.13807 0.00000 -0.00005 0.00008 0.00003 3.13809 D19 -3.13851 0.00000 0.00002 -0.00006 -0.00004 -3.13856 D20 -0.00046 0.00000 0.00002 0.00000 0.00002 -0.00044 D21 -0.00044 0.00000 -0.00005 -0.00001 -0.00005 -0.00049 D22 3.09898 0.00000 -0.00088 0.00008 -0.00081 3.09817 D23 -3.13861 0.00000 -0.00005 -0.00006 -0.00011 -3.13872 D24 -0.03919 0.00000 -0.00088 0.00002 -0.00087 -0.04006 D25 0.14876 0.00000 0.01936 0.00159 0.02089 0.16965 D26 -1.84414 0.00000 0.01791 0.00069 0.01861 -1.82553 D27 -2.95000 0.00000 0.02022 0.00149 0.02165 -2.92835 D28 1.34029 0.00000 0.01877 0.00059 0.01937 1.35966 D29 2.65536 0.00000 -0.00006 -0.00028 -0.00048 2.65488 D30 -2.53634 -0.00001 0.00074 0.00058 0.00130 -2.53504 D31 0.18075 -0.00002 -0.01727 -0.00563 -0.02310 0.15765 D32 1.70178 -0.00001 0.00210 0.00100 0.00300 1.70478 D33 -1.25725 0.00001 -0.02868 -0.01209 -0.04053 -1.29778 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.101996 0.001800 NO RMS Displacement 0.020819 0.001200 NO Predicted change in Energy=-1.234394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 09:20:44 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457444 -0.479117 -0.916955 2 6 0 0.687924 -0.716141 0.444758 3 6 0 1.843772 -0.182489 1.046972 4 6 0 2.734848 0.573395 0.260700 5 6 0 2.445656 0.773086 -1.095594 6 7 0 1.322554 0.255513 -1.680429 7 1 0 2.043848 -0.349629 2.100950 8 1 0 -0.425889 -0.874886 -1.406704 9 1 0 -0.024650 -1.302279 1.015300 10 1 0 3.635154 1.003638 0.686408 11 1 0 3.111916 1.353605 -1.724858 12 47 0 0.873232 0.665109 -3.790480 13 47 0 -0.992067 0.576228 -5.933465 14 47 0 1.751417 -0.261989 -6.575668 15 47 0 0.963357 2.509737 -5.939049 16 47 0 2.961419 -1.049539 -8.996950 17 47 0 3.440765 -2.500122 -6.755608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401272 0.000000 3 C 2.422169 1.408343 0.000000 4 C 2.771502 2.426247 1.408403 0.000000 5 C 2.356462 2.771299 2.421977 1.401086 0.000000 6 N 1.367841 2.421422 2.811091 2.421488 1.367944 7 H 3.411919 2.171596 1.085742 2.171629 3.411719 8 H 1.084787 2.166493 3.413400 3.855906 3.325413 9 H 2.154906 1.084822 2.178516 3.420877 3.855570 10 H 3.855798 3.420848 2.178521 1.084845 2.154899 11 H 3.325327 3.855751 3.413329 2.166414 1.084840 12 Ag 3.120782 4.458635 5.006127 4.459382 3.121953 13 Ag 5.327308 6.721184 7.572591 7.228941 5.938156 14 Ag 5.808833 7.115030 7.623614 6.957078 5.620015 15 Ag 5.866057 7.157873 7.538415 6.732347 5.354646 16 Ag 8.478301 9.717293 10.143041 9.401560 8.125233 17 Ag 6.861088 7.912394 8.294701 7.692425 6.613614 6 7 8 9 10 6 N 0.000000 7 H 3.896830 0.000000 8 H 2.099948 4.321936 0.000000 9 H 3.392437 2.522867 2.491940 0.000000 10 H 3.392599 2.522799 4.939842 4.338155 0.000000 11 H 2.099903 4.321872 4.193263 4.939658 2.492079 12 Ag 2.195899 6.091714 3.121167 5.269946 5.271180 13 Ag 4.852695 8.638623 4.787260 7.262922 8.088051 14 Ag 4.941163 8.681987 5.642206 7.865076 7.608418 15 Ag 4.831811 8.601454 5.824760 7.991908 7.300926 16 Ag 7.610553 11.157741 8.313615 10.451107 9.921536 17 Ag 6.151242 9.220337 6.797292 8.592493 8.227863 11 12 13 14 15 11 H 0.000000 12 Ag 3.122904 0.000000 13 Ag 5.929533 2.842468 0.000000 14 Ag 5.290696 3.063983 2.939683 0.000000 15 Ag 4.869534 2.833218 2.749940 2.951066 0.000000 16 Ag 7.660357 5.865822 5.259098 2.819033 5.100143 17 Ag 6.345691 5.040128 5.458008 2.809896 5.648275 16 17 16 Ag 0.000000 17 Ag 2.712486 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2027142 0.0979372 0.0761776 Leave Link 202 at Sat May 24 09:20:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.1287956574 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 09:20:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15692. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 09:21:05 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 09:21:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.75799495771 Leave Link 401 at Sat May 24 09:21:41 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53218979266 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53218979266 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 9.35D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.70D-04 MaxDP=4.54D-03 OVMax= 5.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -1122.53246792506 Delta-E= -0.000278132403 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246792506 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 9.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.821D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.820D-01 0.108D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=6.50D-04 DE=-2.78D-04 OVMax= 6.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247136241 Delta-E= -0.000003437343 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247136241 IErMin= 3 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-01 0.410D+00 0.625D+00 Coeff: -0.349D-01 0.410D+00 0.625D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=2.05D-04 DE=-3.44D-06 OVMax= 4.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 1.10D+00 8.63D-01 E= -1122.53247154719 Delta-E= -0.000000184782 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247154719 IErMin= 4 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.470D-01 0.418D+00 0.541D+00 Coeff: -0.571D-02 0.470D-01 0.418D+00 0.541D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=8.60D-05 DE=-1.85D-07 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.10D+00 8.91D-01 6.07D-01 E= -1122.53247173518 Delta-E= -0.000000187986 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247173518 IErMin= 5 ErrMin= 7.00D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.102D-02 0.168D+00 0.258D+00 0.574D+00 Coeff: -0.101D-02 0.102D-02 0.168D+00 0.258D+00 0.574D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=1.99D-05 DE=-1.88D-07 OVMax= 3.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.10D+00 8.98D-01 6.28D-01 8.19D-01 E= -1122.53247174097 Delta-E= -0.000000005795 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247174097 IErMin= 6 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.834D-02 0.196D-01 0.484D-01 0.328D+00 0.612D+00 Coeff: 0.447D-03-0.834D-02 0.196D-01 0.484D-01 0.328D+00 0.612D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.02D-05 DE=-5.80D-09 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.10D+00 9.01D-01 6.31D-01 8.41D-01 CP: 6.93D-01 E= -1122.53247174121 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247174121 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.556D-02 0.131D-02 0.144D-01 0.177D+00 0.406D+00 Coeff-Com: 0.407D+00 Coeff: 0.360D-03-0.556D-02 0.131D-02 0.144D-01 0.177D+00 0.406D+00 Coeff: 0.407D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=3.71D-06 DE=-2.39D-10 OVMax= 6.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.72D-08 CP: 1.00D+00 1.10D+00 9.02D-01 6.31D-01 8.46D-01 CP: 7.11D-01 6.34D-01 E= -1122.53247174000 Delta-E= 0.000000001212 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247174121 IErMin= 8 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.198D-02-0.187D-02 0.188D-02 0.552D-01 0.145D+00 Coeff-Com: 0.219D+00 0.584D+00 Coeff: 0.140D-03-0.198D-02-0.187D-02 0.188D-02 0.552D-01 0.145D+00 Coeff: 0.219D+00 0.584D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=6.55D-07 DE= 1.21D-09 OVMax= 1.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.10D+00 9.02D-01 6.32D-01 8.48D-01 CP: 7.15D-01 6.24D-01 7.65D-01 E= -1122.53247173998 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247174121 IErMin= 9 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 8.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.228D-03-0.947D-03-0.780D-03 0.355D-02 0.156D-01 Coeff-Com: 0.529D-01 0.274D+00 0.656D+00 Coeff: 0.210D-04-0.228D-03-0.947D-03-0.780D-03 0.355D-02 0.156D-01 Coeff: 0.529D-01 0.274D+00 0.656D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=2.04D-07 DE= 2.00D-11 OVMax= 3.24D-07 SCF Done: E(RB+HF-LYP) = -1122.53247174 A.U. after 9 cycles Convg = 0.7771D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055098523D+02 PE=-5.322244401448D+03 EE= 2.175777624198D+03 Leave Link 502 at Sat May 24 09:29:17 2008, MaxMem= 62914560 cpu: 453.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15692. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 09:29:44 2008, MaxMem= 62914560 cpu: 26.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 09:29:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 09:32:25 2008, MaxMem= 62914560 cpu: 158.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58304531D+00 1.57969594D-01-1.92085627D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005026 0.000018239 -0.000033248 2 6 -0.000006487 -0.000005527 0.000004051 3 6 -0.000008279 0.000001264 -0.000012101 4 6 0.000008319 -0.000003062 0.000030471 5 6 -0.000030175 -0.000011782 -0.000052843 6 7 0.000033048 -0.000002269 0.000102462 7 1 -0.000009114 -0.000000385 0.000003045 8 1 -0.000001768 0.000006791 -0.000000102 9 1 -0.000005670 0.000005487 0.000000625 10 1 -0.000004889 -0.000004074 0.000004725 11 1 0.000004010 0.000000760 0.000006769 12 47 0.000003832 -0.000017273 -0.000001463 13 47 0.000006473 -0.000012026 -0.000019070 14 47 -0.000031605 -0.000019458 0.000002198 15 47 -0.000005974 0.000090401 -0.000031101 16 47 0.000024057 -0.000066030 0.000095023 17 47 0.000019196 0.000018944 -0.000099442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102462 RMS 0.000032705 Leave Link 716 at Sat May 24 09:32:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111600 RMS 0.000024661 Search for a local minimum. Step number 73 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Trust test= 2.23D+00 RLast= 8.67D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00004 0.00038 0.00158 0.00242 0.00332 Eigenvalues --- 0.00537 0.00625 0.01204 0.01258 0.01879 Eigenvalues --- 0.02002 0.02016 0.02034 0.02068 0.02109 Eigenvalues --- 0.02138 0.02321 0.02456 0.02544 0.03330 Eigenvalues --- 0.04974 0.05999 0.08758 0.08840 0.13164 Eigenvalues --- 0.15958 0.15996 0.16010 0.16033 0.16435 Eigenvalues --- 0.21433 0.22059 0.23715 0.27190 0.35288 Eigenvalues --- 0.35402 0.35407 0.35423 0.35431 0.41789 Eigenvalues --- 0.42547 0.44501 0.45956 0.51055 0.54405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74397682D-07. Quartic linear search produced a step of 0.05630. Iteration 1 RMS(Cart)= 0.00723164 RMS(Int)= 0.00010509 Iteration 2 RMS(Cart)= 0.00005686 RMS(Int)= 0.00008559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64802 0.00000 0.00000 -0.00001 -0.00002 2.64800 R2 2.58485 -0.00002 0.00001 0.00006 0.00006 2.58491 R3 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R4 2.66138 -0.00001 0.00000 0.00001 0.00000 2.66138 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64767 0.00003 0.00000 -0.00002 -0.00001 2.64766 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58504 -0.00003 0.00000 0.00000 0.00000 2.58504 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.14965 0.00005 -0.00002 -0.00001 -0.00003 4.14962 R13 5.37149 0.00003 -0.00011 -0.00099 -0.00114 5.37035 R14 5.79009 0.00002 -0.00001 0.00063 0.00066 5.79075 R15 5.55520 -0.00002 0.00015 0.00129 0.00144 5.55663 R16 5.19663 0.00002 -0.00001 -0.00018 -0.00016 5.19647 R17 5.57671 0.00008 -0.00009 0.00094 0.00082 5.57753 R18 5.32720 0.00003 0.00005 0.00091 0.00093 5.32813 R19 5.30993 0.00005 -0.00003 -0.00019 -0.00024 5.30969 R20 9.63787 -0.00002 0.00118 0.00713 0.00831 9.64619 R21 5.12586 -0.00011 0.00000 -0.00062 -0.00057 5.12528 A1 2.12848 0.00000 0.00000 0.00000 0.00002 2.12849 A2 2.10708 0.00000 0.00000 -0.00001 -0.00002 2.10707 A3 2.04762 0.00000 0.00000 0.00001 0.00000 2.04762 A4 2.07879 -0.00001 0.00000 0.00001 0.00001 2.07880 A5 2.08798 0.00001 0.00000 -0.00001 -0.00001 2.08797 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11641 A7 2.07590 0.00000 0.00000 -0.00002 -0.00002 2.07589 A8 2.10366 0.00000 0.00000 0.00001 0.00001 2.10367 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07868 -0.00001 0.00000 0.00001 0.00001 2.07869 A11 2.11629 0.00000 0.00000 0.00001 0.00001 2.11630 A12 2.08821 0.00001 0.00000 -0.00002 -0.00002 2.08819 A13 2.12869 -0.00001 0.00000 0.00003 0.00002 2.12871 A14 2.10716 0.00000 0.00000 0.00002 0.00003 2.10718 A15 2.04734 0.00001 0.00000 -0.00005 -0.00005 2.04729 A16 2.07583 0.00002 0.00000 -0.00004 -0.00004 2.07579 A17 2.10262 -0.00004 -0.00001 -0.00048 -0.00055 2.10206 A18 2.10393 0.00002 0.00002 0.00051 0.00058 2.10451 A19 2.59228 0.00001 0.00001 0.00013 0.00007 2.59236 A20 2.43163 0.00001 -0.00001 -0.00019 -0.00014 2.43149 A21 1.06205 0.00008 0.00001 0.00032 0.00030 1.06235 A22 0.98024 0.00007 0.00000 0.00002 0.00000 0.98024 A23 2.06183 0.00001 -0.00019 -0.00053 -0.00067 2.06116 A24 2.30214 0.00000 -0.00077 -0.00355 -0.00425 2.29790 A25 2.74525 0.00001 -0.00120 -0.00618 -0.00738 2.73787 A26 1.35831 0.00000 -0.00051 -0.00242 -0.00292 1.35539 A27 1.51779 0.00004 -0.00052 -0.00257 -0.00312 1.51466 A28 3.76930 -0.00004 -0.00120 -0.00660 -0.00779 3.76151 A29 3.71513 0.00000 -0.00064 0.00493 0.00354 3.71867 A30 3.02626 -0.00001 0.00058 0.00281 0.00329 3.02955 A31 3.43872 -0.00003 -0.00234 -0.01135 -0.01376 3.42496 D1 0.00046 0.00000 0.00000 0.00001 0.00000 0.00046 D2 3.13909 0.00000 0.00000 0.00002 0.00002 3.13910 D3 -3.13811 0.00000 -0.00001 -0.00005 -0.00006 -3.13817 D4 0.00051 0.00000 -0.00001 -0.00003 -0.00004 0.00048 D5 0.00027 0.00000 0.00001 0.00002 0.00003 0.00030 D6 -3.09843 -0.00001 0.00005 0.00029 0.00035 -3.09808 D7 3.13894 0.00000 0.00001 0.00007 0.00008 3.13902 D8 0.04025 -0.00001 0.00005 0.00035 0.00040 0.04065 D9 -0.00096 0.00000 0.00000 -0.00002 -0.00002 -0.00098 D10 3.13876 0.00000 0.00000 -0.00002 -0.00002 3.13874 D11 -3.13954 0.00000 0.00000 -0.00004 -0.00004 -3.13958 D12 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D13 0.00075 0.00000 0.00000 0.00001 0.00002 0.00077 D14 3.13923 0.00000 0.00000 0.00000 0.00001 3.13924 D15 -3.13897 0.00000 0.00000 0.00001 0.00002 -3.13895 D16 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D17 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D18 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D19 -3.13856 0.00000 0.00000 0.00002 0.00002 -3.13854 D20 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D21 -0.00049 0.00000 0.00000 -0.00003 -0.00003 -0.00052 D22 3.09817 0.00000 -0.00005 -0.00033 -0.00038 3.09780 D23 -3.13872 0.00000 -0.00001 0.00000 -0.00001 -3.13873 D24 -0.04006 0.00000 -0.00005 -0.00031 -0.00036 -0.04042 D25 0.16965 0.00000 0.00118 -0.00580 -0.00466 0.16499 D26 -1.82553 -0.00001 0.00105 -0.00642 -0.00539 -1.83091 D27 -2.92835 0.00000 0.00122 -0.00551 -0.00432 -2.93267 D28 1.35966 -0.00001 0.00109 -0.00612 -0.00505 1.35461 D29 2.65488 0.00000 -0.00003 -0.00015 -0.00022 2.65465 D30 -2.53504 -0.00003 0.00007 0.00028 0.00030 -2.53474 D31 0.15765 -0.00003 -0.00130 -0.00700 -0.00836 0.14928 D32 1.70478 -0.00002 0.00017 0.00073 0.00088 1.70566 D33 -1.29778 0.00002 -0.00228 -0.01132 -0.01355 -1.31133 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.040297 0.001800 NO RMS Displacement 0.007244 0.001200 NO Predicted change in Energy=-2.322021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 09:32:29 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455063 -0.476332 -0.915960 2 6 0 0.685275 -0.712927 0.445861 3 6 0 1.843127 -0.182615 1.047175 4 6 0 2.736426 0.569576 0.259882 5 6 0 2.447387 0.769046 -1.096470 6 7 0 1.322333 0.254752 -1.680445 7 1 0 2.043044 -0.349481 2.101224 8 1 0 -0.429755 -0.869631 -1.405020 9 1 0 -0.029032 -1.296198 1.017175 10 1 0 3.638337 0.997187 0.684851 11 1 0 3.115329 1.346776 -1.726518 12 47 0 0.872189 0.663904 -3.790391 13 47 0 -0.992858 0.573136 -5.932716 14 47 0 1.752297 -0.261505 -6.575919 15 47 0 0.959798 2.509319 -5.938869 16 47 0 2.949652 -1.056756 -9.001538 17 47 0 3.462090 -2.484129 -6.752994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401260 0.000000 3 C 2.422166 1.408343 0.000000 4 C 2.771488 2.426237 1.408405 0.000000 5 C 2.356460 2.771294 2.421983 1.401080 0.000000 6 N 1.367874 2.421450 2.811125 2.421496 1.367944 7 H 3.411916 2.171603 1.085740 2.171632 3.411722 8 H 1.084790 2.166474 3.413392 3.855895 3.325419 9 H 2.154887 1.084822 2.178519 3.420872 3.855565 10 H 3.855786 3.420845 2.178529 1.084846 2.154882 11 H 3.325318 3.855745 3.413342 2.166424 1.084840 12 Ag 3.120334 4.458298 5.006132 4.459708 3.122420 13 Ag 5.325946 6.719846 7.571845 7.228821 5.938260 14 Ag 5.810688 7.116720 7.624042 6.956104 5.618677 15 Ag 5.865022 7.157025 7.538673 6.733760 5.356332 16 Ag 8.481535 9.721058 10.147174 9.405548 8.128710 17 Ag 6.866180 7.916524 8.292203 7.683237 6.603713 6 7 8 9 10 6 N 0.000000 7 H 3.896863 0.000000 8 H 2.099978 4.321926 0.000000 9 H 3.392460 2.522882 2.491901 0.000000 10 H 3.392596 2.522813 4.939832 4.338162 0.000000 11 H 2.099874 4.321885 4.193261 4.939652 2.492077 12 Ag 2.195884 6.091714 3.120381 5.269429 5.271664 13 Ag 4.852142 8.637830 4.785257 7.261154 8.088261 14 Ag 4.941361 8.682458 5.645295 7.867578 7.606591 15 Ag 4.832047 8.601701 5.822709 7.990387 7.303066 16 Ag 7.613581 11.162146 8.316399 10.454879 9.925679 17 Ag 6.149046 9.217786 6.808368 8.600850 8.214144 11 12 13 14 15 11 H 0.000000 12 Ag 3.123710 0.000000 13 Ag 5.930246 2.841865 0.000000 14 Ag 5.287826 3.064333 2.940444 0.000000 15 Ag 4.872548 2.833583 2.749856 2.951500 0.000000 16 Ag 7.663572 5.867928 5.255245 2.819523 5.104543 17 Ag 6.329418 5.039317 5.465005 2.809769 5.644359 16 17 16 Ag 0.000000 17 Ag 2.712183 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2027873 0.0979431 0.0761335 Leave Link 202 at Sat May 24 09:32:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0728837567 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 09:32:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15692. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 09:32:50 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 09:32:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.84243439471 Leave Link 401 at Sat May 24 09:33:27 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53243663113 DIIS: error= 3.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53243663113 IErMin= 1 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.13D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=1.75D-03 OVMax= 2.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.18D-05 CP: 1.00D+00 E= -1122.53247174050 Delta-E= -0.000035109366 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247174050 IErMin= 2 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-01 0.108D+01 Coeff: -0.848D-01 0.108D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=2.45D-04 DE=-3.51D-05 OVMax= 2.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.16D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247220433 Delta-E= -0.000000463827 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247220433 IErMin= 3 ErrMin= 5.14D-06 ErrMax= 5.14D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.159D+00 0.857D+00 Coeff: -0.156D-01 0.159D+00 0.857D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.65D-05 DE=-4.64D-07 OVMax= 6.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.10D+00 9.14D-01 E= -1122.53247220679 Delta-E= -0.000000002463 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247220679 IErMin= 3 ErrMin= 5.14D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.331D-01 0.522D+00 0.450D+00 Coeff: -0.455D-02 0.331D-01 0.522D+00 0.450D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.64D-07 MaxDP=1.79D-05 DE=-2.46D-09 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 1.10D+00 9.33D-01 6.28D-01 E= -1122.53247221493 Delta-E= -0.000000008144 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247221493 IErMin= 5 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03-0.410D-02 0.155D+00 0.227D+00 0.622D+00 Coeff: -0.378D-03-0.410D-02 0.155D+00 0.227D+00 0.622D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=8.66D-06 DE=-8.14D-09 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.10D+00 9.43D-01 6.12D-01 8.06D-01 E= -1122.53247221498 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247221498 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.842D-02 0.236D-01 0.853D-01 0.435D+00 0.464D+00 Coeff: 0.466D-03-0.842D-02 0.236D-01 0.853D-01 0.435D+00 0.464D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=3.03D-06 DE=-4.23D-11 OVMax= 5.51D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.10D+00 9.44D-01 6.32D-01 8.14D-01 CP: 6.29D-01 E= -1122.53247221577 Delta-E= -0.000000000798 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247221577 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.406D-02-0.144D-02 0.257D-01 0.174D+00 0.236D+00 Coeff-Com: 0.570D+00 Coeff: 0.274D-03-0.406D-02-0.144D-02 0.257D-01 0.174D+00 0.236D+00 Coeff: 0.570D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=5.14D-07 DE=-7.98D-10 OVMax= 1.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.10D+00 9.44D-01 6.38D-01 8.25D-01 CP: 6.06D-01 6.89D-01 E= -1122.53247221592 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53247221592 IErMin= 8 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 6.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.152D-02-0.230D-02 0.752D-02 0.607D-01 0.906D-01 Coeff-Com: 0.290D+00 0.555D+00 Coeff: 0.111D-03-0.152D-02-0.230D-02 0.752D-02 0.607D-01 0.906D-01 Coeff: 0.290D+00 0.555D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=2.26D-07 DE=-1.44D-10 OVMax= 4.79D-07 SCF Done: E(RB+HF-LYP) = -1122.53247222 A.U. after 8 cycles Convg = 0.6142D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055254570D+02 PE=-5.322133477135D+03 EE= 2.175722595705D+03 Leave Link 502 at Sat May 24 09:40:08 2008, MaxMem= 62914560 cpu: 399.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3711 LenP2D= 15692. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 09:40:35 2008, MaxMem= 62914560 cpu: 26.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 09:40:36 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 Sat May 24 09:43:16 2008, MaxMem= 62914560 cpu: 159.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58472302D+00 1.60226554D-01-1.92093775D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016732 0.000024702 -0.000044647 2 6 -0.000005470 -0.000008310 0.000011466 3 6 -0.000008034 0.000002680 -0.000016715 4 6 0.000011517 -0.000003804 0.000036233 5 6 -0.000035630 -0.000007513 -0.000077884 6 7 0.000008414 -0.000018582 0.000128686 7 1 -0.000009334 -0.000001132 0.000003853 8 1 -0.000001437 0.000008381 0.000001073 9 1 -0.000005049 0.000005516 0.000001243 10 1 -0.000005751 -0.000005441 0.000006175 11 1 0.000004131 0.000003296 0.000009059 12 47 0.000030623 -0.000003726 -0.000005287 13 47 0.000008047 -0.000025133 -0.000036898 14 47 -0.000042602 -0.000003792 -0.000007852 15 47 0.000002803 0.000073420 -0.000025528 16 47 0.000012716 -0.000054501 0.000114243 17 47 0.000018324 0.000013940 -0.000097219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128686 RMS 0.000036213 Leave Link 716 at Sat May 24 09:43:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107891 RMS 0.000022556 Search for a local minimum. Step number 74 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 Trust test= 2.05D+00 RLast= 2.81D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00008 0.00027 0.00150 0.00250 0.00301 Eigenvalues --- 0.00545 0.00645 0.01080 0.01255 0.01881 Eigenvalues --- 0.02002 0.02017 0.02034 0.02071 0.02109 Eigenvalues --- 0.02144 0.02310 0.02441 0.02660 0.03278 Eigenvalues --- 0.04854 0.05954 0.08255 0.09913 0.13081 Eigenvalues --- 0.15955 0.16010 0.16016 0.16042 0.16432 Eigenvalues --- 0.20187 0.22055 0.22838 0.26200 0.35289 Eigenvalues --- 0.35402 0.35407 0.35423 0.35432 0.41720 Eigenvalues --- 0.42387 0.44500 0.45987 0.51053 0.55139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69410596D-07. Quartic linear search produced a step of 0.19552. Iteration 1 RMS(Cart)= 0.01563538 RMS(Int)= 0.00016429 Iteration 2 RMS(Cart)= 0.00015613 RMS(Int)= 0.00003649 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00001 0.00000 0.00001 0.00001 2.64800 R2 2.58491 -0.00004 0.00001 -0.00005 -0.00004 2.58487 R3 2.04996 0.00000 0.00000 -0.00001 -0.00001 2.04995 R4 2.66138 -0.00001 0.00000 -0.00002 -0.00002 2.66136 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66150 0.00000 0.00000 0.00001 0.00001 2.66151 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64766 0.00004 0.00000 0.00002 0.00002 2.64768 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58504 -0.00004 0.00000 -0.00002 -0.00002 2.58502 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.14962 0.00006 -0.00001 0.00050 0.00049 4.15011 R13 5.37035 0.00004 -0.00022 0.00058 0.00035 5.37070 R14 5.79075 0.00002 0.00013 -0.00033 -0.00019 5.79056 R15 5.55663 -0.00004 0.00028 -0.00152 -0.00125 5.55538 R16 5.19647 0.00003 -0.00003 -0.00014 -0.00017 5.19631 R17 5.57753 0.00006 0.00016 0.00310 0.00329 5.58081 R18 5.32813 0.00000 0.00018 0.00025 0.00043 5.32856 R19 5.30969 0.00005 -0.00005 0.00058 0.00052 5.31021 R20 9.64619 -0.00002 0.00163 -0.01083 -0.00924 9.63695 R21 5.12528 -0.00011 -0.00011 -0.00117 -0.00124 5.12405 A1 2.12849 0.00000 0.00000 -0.00001 0.00000 2.12849 A2 2.10707 0.00000 0.00000 -0.00001 -0.00001 2.10706 A3 2.04762 0.00000 0.00000 0.00002 0.00002 2.04764 A4 2.07880 -0.00001 0.00000 0.00000 0.00000 2.07881 A5 2.08797 0.00001 0.00000 0.00000 0.00000 2.08797 A6 2.11641 0.00000 0.00000 -0.00001 0.00000 2.11640 A7 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A8 2.10367 -0.00001 0.00000 0.00000 0.00000 2.10367 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07869 -0.00001 0.00000 -0.00001 -0.00001 2.07868 A11 2.11630 0.00000 0.00000 0.00000 0.00000 2.11630 A12 2.08819 0.00001 0.00000 0.00001 0.00001 2.08820 A13 2.12871 -0.00001 0.00000 -0.00001 -0.00001 2.12870 A14 2.10718 0.00000 0.00000 0.00001 0.00001 2.10719 A15 2.04729 0.00002 -0.00001 0.00001 0.00000 2.04729 A16 2.07579 0.00002 -0.00001 0.00003 0.00002 2.07581 A17 2.10206 -0.00002 -0.00011 0.00004 -0.00008 2.10199 A18 2.10451 0.00000 0.00011 -0.00005 0.00008 2.10459 A19 2.59236 0.00000 0.00001 0.00018 0.00017 2.59253 A20 2.43149 0.00001 -0.00003 -0.00061 -0.00062 2.43087 A21 1.06235 0.00006 0.00006 0.00029 0.00029 1.06264 A22 0.98024 0.00005 0.00000 0.00007 0.00001 0.98025 A23 2.06116 0.00001 -0.00013 0.00208 0.00212 2.06328 A24 2.29790 0.00000 -0.00083 0.00812 0.00734 2.30523 A25 2.73787 0.00001 -0.00144 0.01280 0.01137 2.74924 A26 1.35539 -0.00001 -0.00057 0.00533 0.00477 1.36016 A27 1.51466 0.00004 -0.00061 0.00596 0.00532 1.51998 A28 3.76151 -0.00002 -0.00152 0.01247 0.01091 3.77242 A29 3.71867 0.00000 0.00069 0.00993 0.01047 3.72914 A30 3.02955 -0.00001 0.00064 -0.00564 -0.00516 3.02439 A31 3.42496 -0.00003 -0.00269 0.02638 0.02359 3.44856 D1 0.00046 0.00000 0.00000 0.00011 0.00011 0.00057 D2 3.13910 0.00000 0.00000 0.00010 0.00010 3.13920 D3 -3.13817 0.00000 -0.00001 0.00006 0.00005 -3.13812 D4 0.00048 0.00000 -0.00001 0.00005 0.00004 0.00052 D5 0.00030 0.00000 0.00001 -0.00012 -0.00012 0.00018 D6 -3.09808 -0.00001 0.00007 -0.00068 -0.00061 -3.09869 D7 3.13902 0.00000 0.00002 -0.00008 -0.00006 3.13896 D8 0.04065 -0.00001 0.00008 -0.00064 -0.00056 0.04009 D9 -0.00098 0.00000 0.00000 -0.00001 -0.00002 -0.00100 D10 3.13874 0.00000 0.00000 -0.00003 -0.00003 3.13871 D11 -3.13958 0.00000 -0.00001 0.00000 -0.00001 -3.13959 D12 0.00014 0.00000 -0.00001 -0.00002 -0.00002 0.00012 D13 0.00077 0.00000 0.00000 -0.00007 -0.00006 0.00071 D14 3.13924 0.00000 0.00000 -0.00004 -0.00004 3.13920 D15 -3.13895 0.00000 0.00000 -0.00005 -0.00004 -3.13899 D16 -0.00049 0.00000 0.00000 -0.00002 -0.00002 -0.00051 D17 -0.00002 0.00000 0.00000 0.00006 0.00005 0.00003 D18 3.13808 0.00000 0.00000 -0.00001 -0.00002 3.13806 D19 -3.13854 0.00000 0.00000 0.00003 0.00003 -3.13850 D20 -0.00044 0.00000 0.00000 -0.00004 -0.00004 -0.00047 D21 -0.00052 0.00000 -0.00001 0.00004 0.00003 -0.00048 D22 3.09780 0.00001 -0.00007 0.00060 0.00053 3.09832 D23 -3.13873 0.00000 0.00000 0.00010 0.00010 -3.13863 D24 -0.04042 0.00001 -0.00007 0.00067 0.00060 -0.03982 D25 0.16499 0.00000 -0.00091 -0.01874 -0.01967 0.14532 D26 -1.83091 0.00000 -0.00105 -0.01677 -0.01782 -1.84874 D27 -2.93267 -0.00001 -0.00084 -0.01931 -0.02017 -2.95284 D28 1.35461 -0.00001 -0.00099 -0.01734 -0.01833 1.33629 D29 2.65465 -0.00001 -0.00004 0.00077 0.00069 2.65535 D30 -2.53474 -0.00003 0.00006 -0.00092 -0.00086 -2.53560 D31 0.14928 -0.00003 -0.00163 0.01370 0.01202 0.16130 D32 1.70566 -0.00002 0.00017 -0.00201 -0.00186 1.70380 D33 -1.31133 0.00002 -0.00265 0.02446 0.02186 -1.28947 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.064511 0.001800 NO RMS Displacement 0.015673 0.001200 NO Predicted change in Energy=-1.548050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 09:43:21 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448065 -0.468150 -0.910512 2 6 0 0.680977 -0.702714 0.451203 3 6 0 1.845577 -0.180897 1.046860 4 6 0 2.742733 0.560986 0.254177 5 6 0 2.450727 0.758881 -1.101782 6 7 0 1.319122 0.252823 -1.680243 7 1 0 2.047705 -0.346359 2.100709 8 1 0 -0.441943 -0.855014 -1.395262 9 1 0 -0.036449 -1.277920 1.026770 10 1 0 3.649867 0.981883 0.674709 11 1 0 3.121518 1.328781 -1.735915 12 47 0 0.865534 0.658651 -3.790363 13 47 0 -0.997465 0.550181 -5.933896 14 47 0 1.754820 -0.259747 -6.575187 15 47 0 0.935908 2.505497 -5.939234 16 47 0 2.983790 -1.027174 -8.994212 17 47 0 3.460217 -2.485587 -6.758493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401263 0.000000 3 C 2.422160 1.408330 0.000000 4 C 2.771484 2.426231 1.408412 0.000000 5 C 2.356447 2.771288 2.421993 1.401091 0.000000 6 N 1.367855 2.421434 2.811113 2.421490 1.367933 7 H 3.411911 2.171590 1.085740 2.171639 3.411734 8 H 1.084785 2.166466 3.413376 3.855887 3.325406 9 H 2.154889 1.084822 2.178505 3.420866 3.855559 10 H 3.855782 3.420838 2.178535 1.084847 2.154898 11 H 3.325298 3.855736 3.413355 2.166439 1.084838 12 Ag 3.120497 4.458505 5.006401 4.460014 3.122715 13 Ag 5.325499 6.719852 7.572867 7.230591 5.939942 14 Ag 5.817180 7.121764 7.622995 6.949086 5.610708 15 Ag 5.862475 7.155089 7.539875 6.738256 5.361556 16 Ag 8.490501 9.727492 10.140751 9.386856 8.109537 17 Ag 6.880552 7.929851 8.297120 7.679449 6.598789 6 7 8 9 10 6 N 0.000000 7 H 3.896851 0.000000 8 H 2.099968 4.321908 0.000000 9 H 3.392442 2.522865 2.491890 0.000000 10 H 3.392594 2.522821 4.939825 4.338154 0.000000 11 H 2.099861 4.321904 4.193240 4.939643 2.492107 12 Ag 2.196144 6.091987 3.120447 5.269597 5.271988 13 Ag 4.852687 8.638966 4.783553 7.260605 8.090594 14 Ag 4.940956 8.681270 5.657892 7.876235 7.595646 15 Ag 4.833260 8.602898 5.817146 7.986547 7.309666 16 Ag 7.609445 11.155135 8.337225 10.469231 9.897879 17 Ag 6.154007 9.222632 6.830071 8.619481 8.204378 11 12 13 14 15 11 H 0.000000 12 Ag 3.123987 0.000000 13 Ag 5.932561 2.842053 0.000000 14 Ag 5.273503 3.064234 2.939781 0.000000 15 Ag 4.881541 2.834332 2.749767 2.953240 0.000000 16 Ag 7.632324 5.865923 5.263456 2.819750 5.099654 17 Ag 6.315886 5.042660 5.455894 2.810044 5.652809 16 17 16 Ag 0.000000 17 Ag 2.711529 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2026070 0.0979144 0.0761594 Leave Link 202 at Sat May 24 09:43:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9807665504 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 09:43:25 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 09:43:42 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 09:43:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.95753778258 Leave Link 401 at Sat May 24 09:44:21 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53226028224 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53226028224 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.21D-04 MaxDP=2.79D-03 OVMax= 4.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -1122.53246925941 Delta-E= -0.000208977168 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246925941 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.909D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.908D-01 0.109D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.63D-04 DE=-2.09D-04 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247208387 Delta-E= -0.000002824460 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247208387 IErMin= 3 ErrMin= 5.18D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 9.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.402D+00 0.635D+00 Coeff: -0.370D-01 0.402D+00 0.635D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.69D-04 DE=-2.82D-06 OVMax= 3.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.82D-06 CP: 1.00D+00 1.10D+00 8.41D-01 E= -1122.53247219998 Delta-E= -0.000000116116 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247219998 IErMin= 4 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.503D-01 0.436D+00 0.520D+00 Coeff: -0.623D-02 0.503D-01 0.436D+00 0.520D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=8.34D-05 DE=-1.16D-07 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.10D+00 8.74D-01 5.98D-01 E= -1122.53247235830 Delta-E= -0.000000158314 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247235830 IErMin= 5 ErrMin= 5.12D-06 ErrMax= 5.12D-06 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.352D-02 0.165D+00 0.230D+00 0.603D+00 Coeff: -0.116D-02 0.352D-02 0.165D+00 0.230D+00 0.603D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.90D-05 DE=-1.58D-07 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.10D+00 8.84D-01 6.06D-01 8.27D-01 E= -1122.53247236013 Delta-E= -0.000000001834 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247236013 IErMin= 6 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-03-0.964D-02 0.132D-01 0.389D-01 0.418D+00 0.539D+00 Coeff: 0.629D-03-0.964D-02 0.132D-01 0.389D-01 0.418D+00 0.539D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=9.27D-06 DE=-1.83D-09 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.10D+00 8.87D-01 6.16D-01 8.63D-01 CP: 6.01D-01 E= -1122.53247236214 Delta-E= -0.000000002004 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247236214 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.657D-02-0.796D-03 0.128D-01 0.241D+00 0.351D+00 Coeff-Com: 0.402D+00 Coeff: 0.482D-03-0.657D-02-0.796D-03 0.128D-01 0.241D+00 0.351D+00 Coeff: 0.402D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=2.94D-06 DE=-2.00D-09 OVMax= 4.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 1.10D+00 8.88D-01 6.15D-01 8.70D-01 CP: 6.08D-01 6.09D-01 E= -1122.53247236167 Delta-E= 0.000000000462 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247236214 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.163D-02-0.187D-02 0.117D-02 0.534D-01 0.823D-01 Coeff-Com: 0.161D+00 0.706D+00 Coeff: 0.129D-03-0.163D-02-0.187D-02 0.117D-02 0.534D-01 0.823D-01 Coeff: 0.161D+00 0.706D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.11D-07 DE= 4.62D-10 OVMax= 1.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.10D+00 8.88D-01 6.16D-01 8.72D-01 CP: 6.07D-01 6.04D-01 8.17D-01 E= -1122.53247236189 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247236214 IErMin= 9 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-05-0.682D-04-0.635D-03-0.651D-03-0.382D-03 0.174D-02 Coeff-Com: 0.294D-01 0.293D+00 0.677D+00 Coeff: 0.962D-05-0.682D-04-0.635D-03-0.651D-03-0.382D-03 0.174D-02 Coeff: 0.294D-01 0.293D+00 0.677D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=1.13D-07 DE=-2.17D-10 OVMax= 1.65D-07 SCF Done: E(RB+HF-LYP) = -1122.53247236 A.U. after 9 cycles Convg = 0.4665D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055557932D+02 PE=-5.321950949270D+03 EE= 2.175632154565D+03 Leave Link 502 at Sat May 24 09:51:54 2008, MaxMem= 62914560 cpu: 451.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 09:52:21 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 09:52:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 09:55:01 2008, MaxMem= 62914560 cpu: 158.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58344571D+00 1.58160711D-01-1.92094440D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011721 0.000013130 -0.000044307 2 6 -0.000011200 -0.000005777 0.000011962 3 6 -0.000001993 0.000004859 -0.000013706 4 6 0.000008016 -0.000004755 0.000026982 5 6 -0.000031611 -0.000006565 -0.000057793 6 7 0.000006482 -0.000004475 0.000077186 7 1 -0.000009167 -0.000001263 0.000003393 8 1 -0.000003307 0.000008568 0.000000556 9 1 -0.000006391 0.000005945 -0.000000028 10 1 -0.000005240 -0.000005592 0.000006179 11 1 0.000005010 0.000002194 0.000008037 12 47 0.000038885 0.000013793 -0.000001478 13 47 0.000007720 -0.000027180 -0.000038282 14 47 -0.000031429 0.000008397 -0.000022588 15 47 0.000012622 0.000024307 0.000008677 16 47 -0.000009735 -0.000015491 0.000067285 17 47 0.000019618 -0.000010093 -0.000032077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077186 RMS 0.000023093 Leave Link 716 at Sat May 24 09:55:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040406 RMS 0.000012042 Search for a local minimum. Step number 75 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 Trust test= 9.43D-01 RLast= 5.68D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00006 0.00022 0.00148 0.00249 0.00369 Eigenvalues --- 0.00551 0.00694 0.00966 0.01274 0.01894 Eigenvalues --- 0.02003 0.02016 0.02035 0.02067 0.02105 Eigenvalues --- 0.02139 0.02272 0.02422 0.02599 0.03544 Eigenvalues --- 0.04820 0.05916 0.07889 0.09946 0.12506 Eigenvalues --- 0.15955 0.16010 0.16027 0.16106 0.16426 Eigenvalues --- 0.21197 0.22070 0.23101 0.25698 0.35288 Eigenvalues --- 0.35402 0.35407 0.35423 0.35427 0.41751 Eigenvalues --- 0.42339 0.44487 0.45937 0.51030 0.54321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76195077D-07. Quartic linear search produced a step of -0.26180. Iteration 1 RMS(Cart)= 0.01914293 RMS(Int)= 0.00071056 Iteration 2 RMS(Cart)= 0.00062250 RMS(Int)= 0.00031056 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00031050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00001 0.00000 -0.00004 -0.00007 2.64793 R2 2.58487 -0.00003 0.00001 0.00013 0.00013 2.58500 R3 2.04995 0.00000 0.00000 0.00001 0.00001 2.04996 R4 2.66136 0.00000 0.00001 0.00003 0.00002 2.66138 R5 2.05002 0.00000 0.00000 0.00000 0.00001 2.05002 R6 2.66151 0.00000 0.00000 -0.00002 0.00000 2.66151 R7 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R8 2.64768 0.00002 -0.00001 -0.00002 0.00001 2.64769 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R10 2.58502 -0.00003 0.00001 -0.00004 -0.00003 2.58499 R11 2.05005 0.00000 0.00000 0.00001 0.00001 2.05005 R12 4.15011 0.00001 -0.00013 -0.00020 -0.00035 4.14977 R13 5.37070 0.00003 -0.00009 -0.00196 -0.00217 5.36853 R14 5.79056 0.00000 0.00005 0.00048 0.00068 5.79124 R15 5.55538 -0.00003 0.00033 0.00232 0.00261 5.55799 R16 5.19631 0.00001 0.00004 -0.00030 -0.00015 5.19616 R17 5.58081 0.00001 -0.00086 0.00048 -0.00039 5.58042 R18 5.32856 -0.00004 -0.00011 0.00127 0.00107 5.32963 R19 5.31021 0.00003 -0.00014 -0.00027 -0.00048 5.30973 R20 9.63695 0.00000 0.00242 0.02278 0.02511 9.66206 R21 5.12405 -0.00004 0.00032 -0.00179 -0.00121 5.12283 A1 2.12849 0.00000 0.00000 0.00000 0.00004 2.12853 A2 2.10706 0.00000 0.00000 -0.00003 -0.00004 2.10702 A3 2.04764 0.00000 0.00000 0.00002 0.00000 2.04763 A4 2.07881 -0.00001 0.00000 0.00001 -0.00001 2.07880 A5 2.08797 0.00001 0.00000 0.00000 -0.00001 2.08796 A6 2.11640 0.00000 0.00000 -0.00001 0.00001 2.11641 A7 2.07588 0.00000 0.00000 -0.00002 -0.00002 2.07587 A8 2.10367 0.00000 0.00000 0.00001 0.00000 2.10367 A9 2.10363 0.00000 0.00000 0.00000 0.00001 2.10364 A10 2.07868 -0.00001 0.00000 0.00001 0.00003 2.07871 A11 2.11630 0.00000 0.00000 0.00003 0.00002 2.11631 A12 2.08820 0.00001 0.00000 -0.00005 -0.00005 2.08816 A13 2.12870 -0.00001 0.00000 0.00004 0.00001 2.12871 A14 2.10719 0.00000 0.00000 0.00003 0.00004 2.10723 A15 2.04729 0.00001 0.00000 -0.00007 -0.00005 2.04724 A16 2.07581 0.00002 0.00000 -0.00005 -0.00006 2.07575 A17 2.10199 -0.00002 0.00002 -0.00114 -0.00131 2.10067 A18 2.10459 -0.00001 -0.00002 0.00117 0.00134 2.10593 A19 2.59253 0.00000 -0.00004 -0.00088 -0.00118 2.59135 A20 2.43087 0.00001 0.00016 0.00026 0.00062 2.43149 A21 1.06264 -0.00001 -0.00008 0.00027 -0.00005 1.06259 A22 0.98025 -0.00001 0.00000 -0.00008 -0.00032 0.97993 A23 2.06328 0.00001 -0.00056 -0.00217 -0.00216 2.06113 A24 2.30523 -0.00001 -0.00192 -0.01412 -0.01569 2.28954 A25 2.74924 0.00000 -0.00298 -0.02127 -0.02420 2.72504 A26 1.36016 -0.00002 -0.00125 -0.00963 -0.01078 1.34939 A27 1.51998 0.00001 -0.00139 -0.00901 -0.01055 1.50943 A28 3.77242 0.00001 -0.00286 -0.02205 -0.02496 3.74745 A29 3.72914 0.00000 -0.00274 0.00482 -0.00043 3.72871 A30 3.02439 0.00000 0.00135 0.01091 0.01153 3.03592 A31 3.44856 0.00000 -0.00618 -0.04155 -0.04815 3.40040 D1 0.00057 0.00000 -0.00003 -0.00007 -0.00011 0.00045 D2 3.13920 0.00000 -0.00003 -0.00002 -0.00007 3.13914 D3 -3.13812 0.00000 -0.00001 -0.00015 -0.00016 -3.13827 D4 0.00052 0.00000 -0.00001 -0.00010 -0.00011 0.00041 D5 0.00018 0.00000 0.00003 0.00009 0.00013 0.00030 D6 -3.09869 0.00000 0.00016 0.00065 0.00082 -3.09787 D7 3.13896 0.00000 0.00002 0.00016 0.00017 3.13913 D8 0.04009 -0.00001 0.00015 0.00072 0.00086 0.04095 D9 -0.00100 0.00000 0.00000 0.00001 0.00002 -0.00098 D10 3.13871 0.00000 0.00001 -0.00003 -0.00001 3.13869 D11 -3.13959 0.00000 0.00000 -0.00004 -0.00003 -3.13961 D12 0.00012 0.00000 0.00001 -0.00008 -0.00006 0.00006 D13 0.00071 0.00000 0.00002 0.00003 0.00005 0.00076 D14 3.13920 0.00000 0.00001 -0.00003 -0.00001 3.13918 D15 -3.13899 0.00000 0.00001 0.00006 0.00009 -3.13891 D16 -0.00051 0.00000 0.00001 0.00001 0.00002 -0.00049 D17 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 D18 3.13806 0.00000 0.00000 -0.00007 -0.00007 3.13800 D19 -3.13850 0.00000 -0.00001 0.00005 0.00002 -3.13848 D20 -0.00047 0.00000 0.00001 -0.00001 0.00000 -0.00048 D21 -0.00048 0.00000 -0.00001 -0.00005 -0.00005 -0.00053 D22 3.09832 0.00001 -0.00014 -0.00067 -0.00081 3.09751 D23 -3.13863 0.00000 -0.00003 0.00001 -0.00002 -3.13865 D24 -0.03982 0.00001 -0.00016 -0.00061 -0.00079 -0.04061 D25 0.14532 0.00000 0.00515 -0.00053 0.00449 0.14981 D26 -1.84874 0.00001 0.00467 -0.00104 0.00358 -1.84516 D27 -2.95284 -0.00001 0.00528 0.00007 0.00523 -2.94761 D28 1.33629 0.00001 0.00480 -0.00044 0.00432 1.34061 D29 2.65535 -0.00001 -0.00018 -0.00056 -0.00097 2.65438 D30 -2.53560 -0.00001 0.00023 -0.00065 -0.00057 -2.53617 D31 0.16130 -0.00001 -0.00315 -0.02553 -0.02895 0.13235 D32 1.70380 0.00000 0.00049 0.00315 0.00353 1.70733 D33 -1.28947 -0.00001 -0.00572 -0.04113 -0.04655 -1.33602 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.102193 0.001800 NO RMS Displacement 0.019314 0.001200 NO Predicted change in Energy=-2.032303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 09:55:06 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448721 -0.467848 -0.913047 2 6 0 0.678336 -0.703494 0.449001 3 6 0 1.841816 -0.182675 1.047740 4 6 0 2.741154 0.559345 0.257664 5 6 0 2.452369 0.758433 -1.098815 6 7 0 1.321874 0.253380 -1.680282 7 1 0 2.041404 -0.348976 2.101939 8 1 0 -0.440292 -0.854062 -1.400148 9 1 0 -0.040697 -1.278793 1.022470 10 1 0 3.647519 0.979518 0.680574 11 1 0 3.124859 1.328520 -1.730985 12 47 0 0.870153 0.660716 -3.790323 13 47 0 -0.994984 0.559220 -5.930813 14 47 0 1.754985 -0.260392 -6.576065 15 47 0 0.945769 2.507093 -5.938414 16 47 0 2.929711 -1.066594 -9.010042 17 47 0 3.508005 -2.449269 -6.751127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401224 0.000000 3 C 2.422132 1.408341 0.000000 4 C 2.771451 2.426230 1.408412 0.000000 5 C 2.356455 2.771310 2.422016 1.401096 0.000000 6 N 1.367923 2.421486 2.811154 2.421488 1.367918 7 H 3.411878 2.171599 1.085737 2.171646 3.411755 8 H 1.084792 2.166415 3.413346 3.855860 3.325421 9 H 2.154853 1.084825 2.178524 3.420874 3.855583 10 H 3.855749 3.420848 2.178547 1.084848 2.154875 11 H 3.325308 3.855761 3.413389 2.166468 1.084841 12 Ag 3.119291 4.457547 5.006225 4.460618 3.123646 13 Ag 5.321384 6.715391 7.569548 7.228830 5.939034 14 Ag 5.815422 7.120889 7.624696 6.953010 5.614678 15 Ag 5.861027 7.153912 7.539503 6.738583 5.361843 16 Ag 8.489708 9.730058 10.154990 9.411143 8.133024 17 Ag 6.882472 7.930738 8.290716 7.665701 6.584250 6 7 8 9 10 6 N 0.000000 7 H 3.896890 0.000000 8 H 2.100031 4.321868 0.000000 9 H 3.392495 2.522887 2.491817 0.000000 10 H 3.392571 2.522851 4.939799 4.338179 0.000000 11 H 2.099822 4.321941 4.193259 4.939670 2.492105 12 Ag 2.195961 6.091802 3.118454 5.268237 5.272979 13 Ag 4.850607 8.635368 4.778282 7.255144 8.089494 14 Ag 4.941684 8.683181 5.653477 7.873967 7.601175 15 Ag 4.832428 8.602605 5.815014 7.984983 7.310535 16 Ag 7.619243 11.170505 8.325418 10.465164 9.930250 17 Ag 6.147922 9.216232 6.838619 8.625087 8.185733 11 12 13 14 15 11 H 0.000000 12 Ag 3.125785 0.000000 13 Ag 5.933253 2.840904 0.000000 14 Ag 5.279772 3.064592 2.941163 0.000000 15 Ag 4.882614 2.833570 2.749689 2.953032 0.000000 16 Ag 7.665464 5.871188 5.246728 2.820317 5.112941 17 Ag 6.294468 5.039507 5.477301 2.809788 5.638357 16 17 16 Ag 0.000000 17 Ag 2.710887 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029897 0.0979300 0.0760481 Leave Link 202 at Sat May 24 09:55:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9830142290 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 09:55:11 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 09:55:29 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 09:55:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.96579473030 Leave Link 401 at Sat May 24 09:56:06 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53232420964 DIIS: error= 6.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53232420964 IErMin= 1 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 4.65D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=5.77D-03 OVMax= 6.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-04 CP: 1.00D+00 E= -1122.53247096960 Delta-E= -0.000146759961 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247096960 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=7.78D-04 DE=-1.47D-04 OVMax= 7.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.09D+00 E= -1122.53247222447 Delta-E= -0.000001254867 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247222447 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.47D-05 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.494D+00 0.537D+00 Coeff: -0.306D-01 0.494D+00 0.537D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=1.38D-04 DE=-1.25D-06 OVMax= 3.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 1.10D+00 9.05D-01 E= -1122.53247243123 Delta-E= -0.000000206757 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247243123 IErMin= 4 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.591D-01 0.317D+00 0.629D+00 Coeff: -0.526D-02 0.591D-01 0.317D+00 0.629D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=5.41D-05 DE=-2.07D-07 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 9.24D-01 6.69D-01 E= -1122.53247248734 Delta-E= -0.000000056112 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247248734 IErMin= 5 ErrMin= 7.25D-06 ErrMax= 7.25D-06 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-03-0.189D-02 0.138D+00 0.351D+00 0.514D+00 Coeff: -0.804D-03-0.189D-02 0.138D+00 0.351D+00 0.514D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=1.49D-05 DE=-5.61D-08 OVMax= 3.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.10D+00 9.28D-01 7.03D-01 6.93D-01 E= -1122.53247249394 Delta-E= -0.000000006605 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247249394 IErMin= 6 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-04-0.525D-02 0.270D-01 0.850D-01 0.208D+00 0.686D+00 Coeff: 0.757D-04-0.525D-02 0.270D-01 0.850D-01 0.208D+00 0.686D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.17D-06 DE=-6.61D-09 OVMax= 9.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.10D+00 9.31D-01 7.06D-01 6.80D-01 CP: 7.82D-01 E= -1122.53247249411 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247249411 IErMin= 7 ErrMin= 7.43D-07 ErrMax= 7.43D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.284D-02 0.239D-02 0.150D-01 0.703D-01 0.405D+00 Coeff-Com: 0.510D+00 Coeff: 0.115D-03-0.284D-02 0.239D-02 0.150D-01 0.703D-01 0.405D+00 Coeff: 0.510D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.96D-06 DE=-1.64D-10 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.10D+00 9.31D-01 7.06D-01 6.89D-01 CP: 8.05D-01 7.75D-01 E= -1122.53247249211 Delta-E= 0.000000001995 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247249411 IErMin= 8 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-04-0.122D-02-0.172D-02-0.706D-03 0.197D-01 0.183D+00 Coeff-Com: 0.333D+00 0.468D+00 Coeff: 0.655D-04-0.122D-02-0.172D-02-0.706D-03 0.197D-01 0.183D+00 Coeff: 0.333D+00 0.468D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=7.52D-07 DE= 2.00D-09 OVMax= 1.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.10D+00 9.31D-01 7.06D-01 6.94D-01 CP: 8.18D-01 7.39D-01 6.44D-01 E= -1122.53247249359 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247249411 IErMin= 9 ErrMin= 6.30D-08 ErrMax= 6.30D-08 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 6.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.364D-03-0.125D-02-0.210D-02 0.287D-02 0.581D-01 Coeff-Com: 0.132D+00 0.265D+00 0.546D+00 Coeff: 0.240D-04-0.364D-03-0.125D-02-0.210D-02 0.287D-02 0.581D-01 Coeff: 0.132D+00 0.265D+00 0.546D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=1.43D-07 DE=-1.48D-09 OVMax= 2.19D-07 SCF Done: E(RB+HF-LYP) = -1122.53247249 A.U. after 9 cycles Convg = 0.5415D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055846153D+02 PE=-5.321954350327D+03 EE= 2.175633278989D+03 Leave Link 502 at Sat May 24 10:03:39 2008, MaxMem= 62914560 cpu: 450.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 10:04:06 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 10:04:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 10:06:47 2008, MaxMem= 62914560 cpu: 159.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58686974D+00 1.63104071D-01-1.92118749D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033518 0.000030955 -0.000060610 2 6 -0.000002654 -0.000013951 0.000030270 3 6 -0.000003982 0.000010859 -0.000021045 4 6 0.000010581 -0.000005159 0.000032280 5 6 -0.000036510 0.000002853 -0.000096574 6 7 -0.000044445 -0.000048981 0.000140709 7 1 -0.000007201 -0.000002490 0.000004653 8 1 -0.000001791 0.000010296 0.000002152 9 1 -0.000002732 0.000005869 0.000001084 10 1 -0.000005997 -0.000008107 0.000009092 11 1 0.000003121 0.000005195 0.000011243 12 47 0.000072195 0.000001041 0.000027784 13 47 0.000000870 -0.000047893 -0.000063803 14 47 -0.000047799 0.000029086 -0.000033923 15 47 0.000029760 0.000052240 -0.000039561 16 47 -0.000015042 0.000001946 0.000086029 17 47 0.000018108 -0.000023759 -0.000029778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140709 RMS 0.000038419 Leave Link 716 at Sat May 24 10:06:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071950 RMS 0.000023304 Search for a local minimum. Step number 76 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Trust test= 6.48D-01 RLast= 8.88D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00008 0.00034 0.00138 0.00205 0.00278 Eigenvalues --- 0.00509 0.00689 0.00929 0.01301 0.01895 Eigenvalues --- 0.02003 0.02015 0.02035 0.02059 0.02089 Eigenvalues --- 0.02136 0.02194 0.02424 0.02640 0.03359 Eigenvalues --- 0.04746 0.05677 0.07564 0.10840 0.12092 Eigenvalues --- 0.15955 0.16009 0.16028 0.16085 0.16422 Eigenvalues --- 0.21138 0.22055 0.22995 0.25522 0.35287 Eigenvalues --- 0.35402 0.35407 0.35423 0.35425 0.41729 Eigenvalues --- 0.42279 0.44479 0.45915 0.51041 0.53804 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.99426338D-07. Quartic linear search produced a step of -0.31081. Iteration 1 RMS(Cart)= 0.02595484 RMS(Int)= 0.00037235 Iteration 2 RMS(Cart)= 0.00023985 RMS(Int)= 0.00028587 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64793 0.00003 0.00002 0.00007 0.00013 2.64806 R2 2.58500 -0.00005 -0.00004 -0.00008 -0.00011 2.58489 R3 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R4 2.66138 -0.00001 -0.00001 0.00006 0.00007 2.66145 R5 2.05002 0.00000 0.00000 -0.00001 -0.00001 2.05001 R6 2.66151 -0.00001 0.00000 -0.00005 -0.00007 2.66144 R7 2.05175 0.00000 0.00000 0.00001 0.00001 2.05176 R8 2.64769 0.00003 0.00000 0.00001 -0.00002 2.64766 R9 2.05007 0.00000 0.00000 -0.00001 -0.00001 2.05006 R10 2.58499 -0.00004 0.00001 -0.00007 -0.00007 2.58492 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R12 4.14977 0.00005 0.00011 -0.00037 -0.00025 4.14951 R13 5.36853 0.00006 0.00067 0.00225 0.00309 5.37162 R14 5.79124 0.00002 -0.00021 0.00172 0.00137 5.79261 R15 5.55799 -0.00006 -0.00081 -0.00111 -0.00192 5.55607 R16 5.19616 0.00005 0.00005 0.00041 0.00035 5.19651 R17 5.58042 0.00004 0.00012 -0.00323 -0.00299 5.57743 R18 5.32963 -0.00003 -0.00033 -0.00202 -0.00223 5.32740 R19 5.30973 0.00004 0.00015 -0.00016 0.00003 5.30976 R20 9.66206 -0.00004 -0.00780 0.00679 -0.00104 9.66101 R21 5.12283 -0.00003 0.00038 0.00276 0.00299 5.12582 A1 2.12853 0.00000 -0.00001 -0.00008 -0.00013 2.12840 A2 2.10702 0.00000 0.00001 0.00004 0.00006 2.10708 A3 2.04763 0.00000 0.00000 0.00004 0.00007 2.04770 A4 2.07880 -0.00001 0.00000 -0.00004 -0.00002 2.07878 A5 2.08796 0.00001 0.00000 0.00006 0.00006 2.08803 A6 2.11641 0.00000 0.00000 -0.00002 -0.00004 2.11637 A7 2.07587 0.00001 0.00000 0.00006 0.00007 2.07594 A8 2.10367 -0.00001 0.00000 -0.00003 -0.00002 2.10365 A9 2.10364 0.00000 0.00000 -0.00003 -0.00005 2.10360 A10 2.07871 -0.00001 -0.00001 -0.00005 -0.00007 2.07864 A11 2.11631 0.00000 -0.00001 0.00000 0.00001 2.11632 A12 2.08816 0.00001 0.00001 0.00005 0.00006 2.08822 A13 2.12871 -0.00001 0.00000 -0.00002 0.00002 2.12872 A14 2.10723 0.00000 -0.00001 -0.00009 -0.00011 2.10712 A15 2.04724 0.00001 0.00001 0.00011 0.00010 2.04734 A16 2.07575 0.00003 0.00002 0.00012 0.00014 2.07589 A17 2.10067 0.00004 0.00041 0.00090 0.00152 2.10219 A18 2.10593 -0.00007 -0.00042 -0.00104 -0.00166 2.10428 A19 2.59135 0.00000 0.00037 0.00303 0.00364 2.59499 A20 2.43149 0.00002 -0.00019 -0.00007 -0.00047 2.43102 A21 1.06259 0.00005 0.00001 -0.00086 -0.00079 1.06180 A22 0.97993 0.00005 0.00010 -0.00039 -0.00023 0.97970 A23 2.06113 -0.00003 0.00067 -0.00026 0.00036 2.06148 A24 2.28954 0.00001 0.00488 -0.00930 -0.00464 2.28490 A25 2.72504 0.00001 0.00752 -0.00693 0.00058 2.72562 A26 1.34939 -0.00001 0.00335 -0.00602 -0.00272 1.34667 A27 1.50943 0.00003 0.00328 -0.00394 -0.00056 1.50887 A28 3.74745 0.00001 0.00776 -0.00640 0.00130 3.74875 A29 3.72871 -0.00002 0.00013 -0.02975 -0.02711 3.70160 A30 3.03592 -0.00003 -0.00358 0.00589 0.00263 3.03855 A31 3.40040 -0.00004 0.01497 -0.02626 -0.01110 3.38930 D1 0.00045 0.00000 0.00004 -0.00016 -0.00010 0.00035 D2 3.13914 0.00000 0.00002 -0.00017 -0.00013 3.13901 D3 -3.13827 0.00000 0.00005 0.00000 0.00005 -3.13823 D4 0.00041 0.00000 0.00003 -0.00001 0.00002 0.00043 D5 0.00030 0.00000 -0.00004 0.00014 0.00009 0.00039 D6 -3.09787 -0.00001 -0.00026 0.00041 0.00013 -3.09774 D7 3.13913 0.00000 -0.00005 -0.00002 -0.00006 3.13906 D8 0.04095 -0.00001 -0.00027 0.00025 -0.00001 0.04094 D9 -0.00098 0.00000 -0.00001 0.00004 0.00003 -0.00095 D10 3.13869 0.00000 0.00000 0.00008 0.00007 3.13877 D11 -3.13961 0.00000 0.00001 0.00006 0.00005 -3.13956 D12 0.00006 0.00000 0.00002 0.00009 0.00010 0.00016 D13 0.00076 0.00000 -0.00002 0.00008 0.00006 0.00082 D14 3.13918 0.00000 0.00000 0.00004 0.00004 3.13922 D15 -3.13891 0.00000 -0.00003 0.00005 0.00001 -3.13889 D16 -0.00049 0.00000 -0.00001 0.00001 -0.00001 -0.00049 D17 -0.00001 0.00000 0.00001 -0.00011 -0.00008 -0.00008 D18 3.13800 0.00000 0.00002 -0.00003 -0.00001 3.13799 D19 -3.13848 0.00000 -0.00001 -0.00006 -0.00006 -3.13853 D20 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D21 -0.00053 0.00000 0.00002 0.00000 0.00001 -0.00053 D22 3.09751 0.00001 0.00025 -0.00022 0.00004 3.09755 D23 -3.13865 0.00000 0.00001 -0.00007 -0.00006 -3.13871 D24 -0.04061 0.00001 0.00024 -0.00030 -0.00003 -0.04064 D25 0.14981 0.00000 -0.00140 0.03531 0.03402 0.18383 D26 -1.84516 0.00001 -0.00111 0.03114 0.03009 -1.81507 D27 -2.94761 -0.00001 -0.00163 0.03555 0.03402 -2.91359 D28 1.34061 0.00000 -0.00134 0.03138 0.03009 1.37070 D29 2.65438 0.00000 0.00030 -0.00081 -0.00035 2.65403 D30 -2.53617 -0.00003 0.00018 0.00491 0.00527 -2.53090 D31 0.13235 -0.00001 0.00900 -0.00332 0.00586 0.13821 D32 1.70733 -0.00002 -0.00110 0.00304 0.00200 1.70933 D33 -1.33602 0.00003 0.01447 -0.01884 -0.00454 -1.34056 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.077029 0.001800 NO RMS Displacement 0.025978 0.001200 NO Predicted change in Energy=-3.497585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 10:06:51 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461340 -0.484592 -0.920361 2 6 0 0.689511 -0.723175 0.441492 3 6 0 1.840778 -0.184310 1.047910 4 6 0 2.729699 0.578185 0.265647 5 6 0 2.442947 0.779161 -1.090972 6 7 0 1.324374 0.256589 -1.679883 7 1 0 2.038980 -0.352536 2.102071 8 1 0 -0.418404 -0.884356 -1.413319 9 1 0 -0.021249 -1.314495 1.008935 10 1 0 3.626442 1.012578 0.694649 11 1 0 3.107585 1.364807 -1.717199 12 47 0 0.877131 0.668753 -3.789801 13 47 0 -0.984963 0.597181 -5.936312 14 47 0 1.752789 -0.263340 -6.575585 15 47 0 0.986532 2.514212 -5.935979 16 47 0 2.907043 -1.090247 -9.011044 17 47 0 3.470165 -2.480294 -6.750922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401295 0.000000 3 C 2.422211 1.408379 0.000000 4 C 2.771563 2.426278 1.408373 0.000000 5 C 2.356469 2.771280 2.421921 1.401083 0.000000 6 N 1.367864 2.421409 2.811036 2.421456 1.367882 7 H 3.411962 2.171626 1.085744 2.171587 3.411664 8 H 1.084790 2.166513 3.413446 3.855971 3.325436 9 H 2.154951 1.084819 2.178528 3.420882 3.855551 10 H 3.855859 3.420890 2.178515 1.084844 2.154899 11 H 3.325333 3.855735 3.413266 2.166391 1.084843 12 Ag 3.120380 4.458307 5.005974 4.459470 3.122122 13 Ag 5.331209 6.724849 7.574622 7.229341 5.938097 14 Ag 5.805029 7.112059 7.624412 6.961679 5.625309 15 Ag 5.867288 7.158284 7.535679 6.726589 5.348423 16 Ag 8.473927 9.716101 10.155796 9.427201 8.150927 17 Ag 6.857937 7.908877 8.291455 7.689917 6.611676 6 7 8 9 10 6 N 0.000000 7 H 3.896778 0.000000 8 H 2.100022 4.321983 0.000000 9 H 3.392456 2.522867 2.492000 0.000000 10 H 3.392556 2.522778 4.939906 4.338168 0.000000 11 H 2.099852 4.321806 4.193290 4.939643 2.492045 12 Ag 2.195827 6.091558 3.120613 5.269557 5.271359 13 Ag 4.854506 8.640706 4.793059 7.267717 8.087475 14 Ag 4.941838 8.682833 5.634602 7.859840 7.615435 15 Ag 4.829632 8.598612 5.829113 7.994151 7.293097 16 Ag 7.620021 11.171351 8.296169 10.441512 9.956901 17 Ag 6.149015 9.216894 6.793968 8.588623 8.225637 11 12 13 14 15 11 H 0.000000 12 Ag 3.123316 0.000000 13 Ag 5.927826 2.842538 0.000000 14 Ag 5.300024 3.065317 2.940145 0.000000 15 Ag 4.859846 2.832625 2.749873 2.951448 0.000000 16 Ag 7.698551 5.871627 5.239189 2.819137 5.112388 17 Ag 6.344654 5.040690 5.475638 2.809805 5.637167 16 17 16 Ag 0.000000 17 Ag 2.712469 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2030417 0.0979214 0.0760731 Leave Link 202 at Sat May 24 10:06:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1453.0240727643 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 10:06:57 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3712 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 10:07:15 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 10:07:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.88357447749 Leave Link 401 at Sat May 24 10:07:52 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53174850173 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53174850173 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.94D-04 MaxDP=5.60D-03 OVMax= 9.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 1.00D+00 E= -1122.53246036898 Delta-E= -0.000711867252 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246036898 IErMin= 2 ErrMin= 3.18D-04 ErrMax= 3.18D-04 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.977D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.974D-01 0.110D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=6.79D-04 DE=-7.12D-04 OVMax= 1.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247105501 Delta-E= -0.000010686030 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247105501 IErMin= 3 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.252D+00 0.774D+00 Coeff: -0.255D-01 0.252D+00 0.774D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=2.64D-04 DE=-1.07D-05 OVMax= 4.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.80D-06 CP: 1.00D+00 1.11D+00 8.45D-01 E= -1122.53247114027 Delta-E= -0.000000085255 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247114027 IErMin= 3 ErrMin= 3.08D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-02 0.535D-01 0.501D+00 0.453D+00 Coeff: -0.669D-02 0.535D-01 0.501D+00 0.453D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=1.13D-04 DE=-8.53D-08 OVMax= 1.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.11D+00 8.81D-01 5.99D-01 E= -1122.53247146219 Delta-E= -0.000000321924 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247146219 IErMin= 5 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.381D-02 0.174D+00 0.208D+00 0.615D+00 Coeff: -0.113D-02 0.381D-02 0.174D+00 0.208D+00 0.615D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=3.69D-05 DE=-3.22D-07 OVMax= 6.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.00D+00 1.11D+00 8.93D-01 5.88D-01 8.28D-01 E= -1122.53247146769 Delta-E= -0.000000005502 Rises=F Damp=F DIIS: error= 9.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247146769 IErMin= 6 ErrMin= 9.22D-06 ErrMax= 9.22D-06 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.103D-01 0.934D-02 0.458D-01 0.453D+00 0.501D+00 Coeff: 0.756D-03-0.103D-01 0.934D-02 0.458D-01 0.453D+00 0.501D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=2.17D-05 DE=-5.50D-09 OVMax= 2.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.11D+00 8.96D-01 6.02D-01 8.72D-01 CP: 5.67D-01 E= -1122.53247147404 Delta-E= -0.000000006347 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247147404 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.601D-02-0.211D-02 0.190D-01 0.229D+00 0.278D+00 Coeff-Com: 0.481D+00 Coeff: 0.475D-03-0.601D-02-0.211D-02 0.190D-01 0.229D+00 0.278D+00 Coeff: 0.481D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.48D-06 DE=-6.35D-09 OVMax= 7.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.11D+00 8.96D-01 6.06D-01 8.76D-01 CP: 5.59D-01 6.06D-01 E= -1122.53247147340 Delta-E= 0.000000000642 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247147404 IErMin= 8 ErrMin= 5.68D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.232D-02-0.251D-02 0.609D-02 0.812D-01 0.102D+00 Coeff-Com: 0.275D+00 0.540D+00 Coeff: 0.191D-03-0.232D-02-0.251D-02 0.609D-02 0.812D-01 0.102D+00 Coeff: 0.275D+00 0.540D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=1.08D-06 DE= 6.42D-10 OVMax= 2.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.11D+00 8.96D-01 6.08D-01 8.75D-01 CP: 5.57D-01 6.14D-01 7.58D-01 E= -1122.53247147345 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247147404 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-05-0.490D-04-0.622D-03-0.401D-03-0.117D-02-0.213D-03 Coeff-Com: 0.414D-01 0.228D+00 0.733D+00 Coeff: 0.805D-05-0.490D-04-0.622D-03-0.401D-03-0.117D-02-0.213D-03 Coeff: 0.414D-01 0.228D+00 0.733D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=3.28D-07 DE=-5.18D-11 OVMax= 5.03D-07 SCF Done: E(RB+HF-LYP) = -1122.53247147 A.U. after 9 cycles Convg = 0.9461D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056238099D+02 PE=-5.322036672765D+03 EE= 2.175674504717D+03 Leave Link 502 at Sat May 24 10:15:28 2008, MaxMem= 62914560 cpu: 454.2 (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= 3916 NPrTT= 24150 LenC2= 3712 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 10:15:55 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 10:15:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 10:18:36 2008, MaxMem= 62914560 cpu: 158.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58846880D+00 1.62284583D-01-1.92132091D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030307 0.000021564 0.000015002 2 6 0.000012481 0.000001669 -0.000007939 3 6 -0.000034487 -0.000016782 -0.000003309 4 6 0.000010104 0.000003408 0.000024738 5 6 0.000002665 0.000015490 -0.000060019 6 7 -0.000034315 -0.000035044 0.000093139 7 1 -0.000012050 -0.000002656 0.000002373 8 1 0.000000840 0.000010448 -0.000004747 9 1 -0.000007874 0.000003835 -0.000000769 10 1 -0.000005384 -0.000005982 0.000005825 11 1 0.000002705 -0.000000527 0.000006060 12 47 0.000017517 -0.000030999 -0.000016141 13 47 0.000017240 -0.000021746 0.000015320 14 47 -0.000058911 0.000005297 0.000009464 15 47 0.000005157 0.000095497 -0.000076546 16 47 0.000044799 -0.000077086 0.000126299 17 47 0.000009205 0.000033614 -0.000128750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128750 RMS 0.000040170 Leave Link 716 at Sat May 24 10:18:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151681 RMS 0.000035961 Search for a local minimum. Step number 77 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 Trust test=-2.92D+00 RLast= 7.19D-02 DXMaxT set to 1.25D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.82670. Iteration 1 RMS(Cart)= 0.02142440 RMS(Int)= 0.00014840 Iteration 2 RMS(Cart)= 0.00017156 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 -0.00002 -0.00011 0.00000 -0.00011 2.64795 R2 2.58489 -0.00003 0.00009 0.00000 0.00009 2.58498 R3 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R4 2.66145 -0.00003 -0.00006 0.00000 -0.00006 2.66139 R5 2.05001 0.00000 0.00001 0.00000 0.00001 2.05002 R6 2.66144 0.00002 0.00006 0.00000 0.00006 2.66150 R7 2.05176 0.00000 -0.00001 0.00000 -0.00001 2.05175 R8 2.64766 0.00004 0.00002 0.00000 0.00002 2.64768 R9 2.05006 0.00000 0.00001 0.00000 0.00001 2.05006 R10 2.58492 0.00000 0.00006 0.00000 0.00006 2.58498 R11 2.05006 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.14951 0.00007 0.00021 0.00000 0.00021 4.14972 R13 5.37162 0.00002 -0.00255 0.00000 -0.00256 5.36906 R14 5.79261 0.00002 -0.00113 0.00000 -0.00113 5.79148 R15 5.55607 -0.00003 0.00159 0.00000 0.00159 5.55766 R16 5.19651 0.00004 -0.00029 0.00000 -0.00028 5.19622 R17 5.57743 0.00009 0.00248 0.00000 0.00247 5.57990 R18 5.32740 0.00006 0.00184 0.00000 0.00184 5.32924 R19 5.30976 0.00005 -0.00003 0.00000 -0.00003 5.30973 R20 9.66101 -0.00006 0.00086 0.00000 0.00087 9.66188 R21 5.12582 -0.00015 -0.00247 0.00000 -0.00247 5.12336 A1 2.12840 0.00002 0.00011 0.00000 0.00011 2.12851 A2 2.10708 -0.00001 -0.00005 0.00000 -0.00005 2.10703 A3 2.04770 -0.00002 -0.00006 0.00000 -0.00006 2.04764 A4 2.07878 0.00000 0.00002 0.00000 0.00002 2.07880 A5 2.08803 0.00000 -0.00005 0.00000 -0.00005 2.08797 A6 2.11637 0.00000 0.00004 0.00000 0.00004 2.11641 A7 2.07594 0.00000 -0.00006 0.00000 -0.00006 2.07588 A8 2.10365 -0.00001 0.00002 0.00000 0.00002 2.10367 A9 2.10360 0.00001 0.00004 0.00000 0.00004 2.10364 A10 2.07864 0.00000 0.00006 0.00000 0.00006 2.07870 A11 2.11632 -0.00001 -0.00001 0.00000 -0.00001 2.11632 A12 2.08822 0.00001 -0.00005 0.00000 -0.00005 2.08817 A13 2.12872 -0.00003 -0.00001 0.00000 -0.00001 2.12871 A14 2.10712 0.00001 0.00009 0.00000 0.00009 2.10721 A15 2.04734 0.00002 -0.00008 0.00000 -0.00008 2.04726 A16 2.07589 0.00001 -0.00011 0.00000 -0.00011 2.07578 A17 2.10219 -0.00001 -0.00126 0.00000 -0.00126 2.10093 A18 2.10428 0.00001 0.00137 0.00000 0.00138 2.10565 A19 2.59499 0.00000 -0.00301 0.00000 -0.00301 2.59197 A20 2.43102 0.00002 0.00039 0.00000 0.00039 2.43142 A21 1.06180 0.00014 0.00065 0.00000 0.00065 1.06246 A22 0.97970 0.00012 0.00019 0.00000 0.00019 0.97989 A23 2.06148 0.00000 -0.00029 0.00000 -0.00030 2.06118 A24 2.28490 0.00002 0.00384 0.00000 0.00384 2.28874 A25 2.72562 0.00001 -0.00048 0.00000 -0.00048 2.72514 A26 1.34667 0.00002 0.00225 0.00000 0.00225 1.34892 A27 1.50887 0.00006 0.00046 0.00000 0.00046 1.50933 A28 3.74875 -0.00005 -0.00108 0.00000 -0.00107 3.74768 A29 3.70160 0.00002 0.02241 0.00000 0.02233 3.72393 A30 3.03855 -0.00003 -0.00217 0.00000 -0.00218 3.03637 A31 3.38930 -0.00006 0.00918 0.00000 0.00918 3.39848 D1 0.00035 0.00000 0.00009 0.00000 0.00009 0.00044 D2 3.13901 0.00000 0.00011 0.00000 0.00011 3.13911 D3 -3.13823 0.00000 -0.00004 0.00000 -0.00004 -3.13827 D4 0.00043 0.00000 -0.00002 0.00000 -0.00002 0.00041 D5 0.00039 0.00000 -0.00007 0.00000 -0.00007 0.00032 D6 -3.09774 -0.00001 -0.00011 0.00000 -0.00011 -3.09785 D7 3.13906 0.00000 0.00005 0.00000 0.00005 3.13911 D8 0.04094 -0.00001 0.00001 0.00000 0.00001 0.04095 D9 -0.00095 0.00000 -0.00002 0.00000 -0.00002 -0.00097 D10 3.13877 0.00000 -0.00006 0.00000 -0.00006 3.13870 D11 -3.13956 0.00000 -0.00005 0.00000 -0.00005 -3.13960 D12 0.00016 0.00000 -0.00008 0.00000 -0.00008 0.00008 D13 0.00082 0.00000 -0.00005 0.00000 -0.00005 0.00077 D14 3.13922 0.00000 -0.00003 0.00000 -0.00003 3.13919 D15 -3.13889 0.00000 -0.00001 0.00000 -0.00001 -3.13890 D16 -0.00049 0.00000 0.00001 0.00000 0.00001 -0.00049 D17 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00002 D18 3.13799 0.00000 0.00001 0.00000 0.00001 3.13799 D19 -3.13853 0.00000 0.00005 0.00000 0.00005 -3.13849 D20 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D21 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D22 3.09755 0.00001 -0.00003 0.00000 -0.00003 3.09752 D23 -3.13871 0.00000 0.00005 0.00000 0.00005 -3.13866 D24 -0.04064 0.00001 0.00002 0.00000 0.00002 -0.04062 D25 0.18383 0.00001 -0.02812 0.00000 -0.02812 0.15570 D26 -1.81507 -0.00001 -0.02488 0.00000 -0.02488 -1.83995 D27 -2.91359 0.00000 -0.02812 0.00000 -0.02813 -2.94171 D28 1.37070 -0.00001 -0.02488 0.00000 -0.02488 1.34582 D29 2.65403 0.00001 0.00029 0.00000 0.00029 2.65432 D30 -2.53090 -0.00005 -0.00436 0.00000 -0.00437 -2.53526 D31 0.13821 -0.00005 -0.00484 0.00000 -0.00484 0.13336 D32 1.70933 -0.00004 -0.00166 0.00000 -0.00166 1.70767 D33 -1.34056 0.00006 0.00376 0.00000 0.00376 -1.33680 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.063725 0.001800 NO RMS Displacement 0.021479 0.001200 NO Predicted change in Energy=-2.353426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 10:18:39 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450883 -0.470759 -0.914313 2 6 0 0.680244 -0.706922 0.447701 3 6 0 1.841635 -0.182965 1.047771 4 6 0 2.739199 0.562622 0.259048 5 6 0 2.450769 0.762045 -1.097456 6 7 0 1.322313 0.253944 -1.680212 7 1 0 2.040980 -0.349606 2.101963 8 1 0 -0.436544 -0.859330 -1.402428 9 1 0 -0.037381 -1.285012 1.020126 10 1 0 3.643919 0.985268 0.683014 11 1 0 3.121922 1.334843 -1.728595 12 47 0 0.871363 0.662115 -3.790232 13 47 0 -0.993295 0.565797 -5.931750 14 47 0 1.754602 -0.260896 -6.575990 15 47 0 0.952810 2.508375 -5.937999 16 47 0 2.925798 -1.070724 -9.010225 17 47 0 3.501486 -2.454673 -6.751094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401236 0.000000 3 C 2.422145 1.408348 0.000000 4 C 2.771469 2.426238 1.408406 0.000000 5 C 2.356457 2.771306 2.422001 1.401094 0.000000 6 N 1.367913 2.421473 2.811134 2.421482 1.367912 7 H 3.411891 2.171603 1.085739 2.171636 3.411741 8 H 1.084791 2.166431 3.413362 3.855878 3.325424 9 H 2.154869 1.084824 2.178525 3.420876 3.855579 10 H 3.855767 3.420855 2.178542 1.084847 2.154880 11 H 3.325313 3.855758 3.413369 2.166455 1.084841 12 Ag 3.119474 4.457675 5.006182 4.460423 3.123387 13 Ag 5.323043 6.716990 7.570415 7.228936 5.938897 14 Ag 5.813632 7.119370 7.624656 6.954520 5.616528 15 Ag 5.862133 7.154691 7.538853 6.736508 5.359515 16 Ag 8.486988 9.727653 10.155137 9.413929 8.136130 17 Ag 6.878234 7.926960 8.290841 7.669892 6.588998 6 7 8 9 10 6 N 0.000000 7 H 3.896870 0.000000 8 H 2.100029 4.321886 0.000000 9 H 3.392488 2.522883 2.491848 0.000000 10 H 3.392568 2.522839 4.939816 4.338177 0.000000 11 H 2.099828 4.321918 4.193264 4.939667 2.492096 12 Ag 2.195938 6.091760 3.118817 5.268459 5.272705 13 Ag 4.851276 8.636280 4.780765 7.257262 8.089179 14 Ag 4.941718 8.683130 5.650220 7.871531 7.603655 15 Ag 4.831950 8.601927 5.817486 7.986599 7.307512 16 Ag 7.619384 11.170659 8.320373 10.461085 9.934872 17 Ag 6.148109 9.216344 6.830917 8.618790 8.192645 11 12 13 14 15 11 H 0.000000 12 Ag 3.125368 0.000000 13 Ag 5.932365 2.841185 0.000000 14 Ag 5.283292 3.064720 2.940987 0.000000 15 Ag 4.878658 2.833411 2.749723 2.952755 0.000000 16 Ag 7.671202 5.871266 5.245427 2.820110 5.112847 17 Ag 6.303173 5.039704 5.477008 2.809790 5.638148 16 17 16 Ag 0.000000 17 Ag 2.711163 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029984 0.0979283 0.0760525 Leave Link 202 at Sat May 24 10:18:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9898346363 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 10:18:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 10:19:00 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 10:19:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.95175658744 Leave Link 401 at Sat May 24 10:19:37 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53197826479 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53197826479 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.60D-04 MaxDP=4.62D-03 OVMax= 7.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 E= -1122.53246493980 Delta-E= -0.000486675010 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53246493980 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.977D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.974D-01 0.110D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=5.44D-04 DE=-4.87D-04 OVMax= 9.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 1.10D+00 E= -1122.53247220005 Delta-E= -0.000007260249 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247220005 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.288D+00 0.741D+00 Coeff: -0.287D-01 0.288D+00 0.741D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=2.18D-04 DE=-7.26D-06 OVMax= 3.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 1.00D+00 1.11D+00 8.46D-01 E= -1122.53247222595 Delta-E= -0.000000025896 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247222595 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 5.70D-05 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.592D-01 0.513D+00 0.435D+00 Coeff: -0.728D-02 0.592D-01 0.513D+00 0.435D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=1.35D-04 DE=-2.59D-08 OVMax= 2.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.11D+00 8.75D-01 6.10D-01 E= -1122.53247252349 Delta-E= -0.000000297543 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247252349 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.898D-02 0.209D+00 0.223D+00 0.560D+00 Coeff: -0.173D-02 0.898D-02 0.209D+00 0.223D+00 0.560D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.66D-05 DE=-2.98D-07 OVMax= 5.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.55D-07 CP: 1.00D+00 1.11D+00 8.91D-01 5.77D-01 7.58D-01 E= -1122.53247253288 Delta-E= -0.000000009385 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247253288 IErMin= 6 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.105D-01 0.868D-02 0.369D-01 0.389D+00 0.575D+00 Coeff: 0.772D-03-0.105D-01 0.868D-02 0.369D-01 0.389D+00 0.575D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=1.06D-05 DE=-9.39D-09 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.11D+00 8.94D-01 5.96D-01 8.15D-01 CP: 6.57D-01 E= -1122.53247253698 Delta-E= -0.000000004100 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247253698 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.606D-02-0.221D-02 0.142D-01 0.197D+00 0.302D+00 Coeff-Com: 0.495D+00 Coeff: 0.479D-03-0.606D-02-0.221D-02 0.142D-01 0.197D+00 0.302D+00 Coeff: 0.495D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.20D-08 MaxDP=3.88D-06 DE=-4.10D-09 OVMax= 6.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.11D+00 8.94D-01 6.00D-01 8.23D-01 CP: 6.39D-01 6.16D-01 E= -1122.53247253670 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247253698 IErMin= 8 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.224D-02-0.243D-02 0.399D-02 0.679D-01 0.102D+00 Coeff-Com: 0.277D+00 0.554D+00 Coeff: 0.185D-03-0.224D-02-0.243D-02 0.399D-02 0.679D-01 0.102D+00 Coeff: 0.277D+00 0.554D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=9.00D-07 DE= 2.76D-10 OVMax= 2.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.11D+00 8.94D-01 6.02D-01 8.24D-01 CP: 6.29D-01 6.31D-01 7.64D-01 E= -1122.53247253677 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247253698 IErMin= 9 ErrMin= 9.86D-08 ErrMax= 9.86D-08 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-05 0.498D-06-0.558D-03-0.498D-03-0.236D-02-0.322D-02 Coeff-Com: 0.365D-01 0.230D+00 0.740D+00 Coeff: 0.402D-05 0.498D-06-0.558D-03-0.498D-03-0.236D-02-0.322D-02 Coeff: 0.365D-01 0.230D+00 0.740D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=2.52D-07 DE=-6.68D-11 OVMax= 4.16D-07 SCF Done: E(RB+HF-LYP) = -1122.53247254 A.U. after 9 cycles Convg = 0.8094D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708055921806D+02 PE=-5.321968046344D+03 EE= 2.175640146990D+03 Leave Link 502 at Sat May 24 10:27:13 2008, MaxMem= 62914560 cpu: 454.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15685. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 10:27:40 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 10:27:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 10:30:22 2008, MaxMem= 62914560 cpu: 159.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58713759D+00 1.62960294D-01-1.92121059D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032442 0.000029515 -0.000047964 2 6 -0.000000133 -0.000011410 0.000023921 3 6 -0.000008819 0.000006631 -0.000017987 4 6 0.000010380 -0.000003871 0.000030806 5 6 -0.000029665 0.000004661 -0.000089829 6 7 -0.000042629 -0.000046868 0.000132374 7 1 -0.000007981 -0.000002462 0.000004262 8 1 -0.000001307 0.000010224 0.000001024 9 1 -0.000003620 0.000005547 0.000000792 10 1 -0.000005853 -0.000007732 0.000008475 11 1 0.000003039 0.000004239 0.000010299 12 47 0.000062891 -0.000004258 0.000019972 13 47 0.000003770 -0.000043174 -0.000050227 14 47 -0.000049809 0.000024879 -0.000026140 15 47 0.000025328 0.000059385 -0.000045818 16 47 -0.000004498 -0.000011788 0.000093259 17 47 0.000016463 -0.000013517 -0.000047217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132374 RMS 0.000036476 Leave Link 716 at Sat May 24 10:30:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064008 RMS 0.000023419 Search for a local minimum. Step number 78 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 Eigenvalues --- 0.00014 0.00040 0.00150 0.00256 0.00336 Eigenvalues --- 0.00479 0.00672 0.00871 0.01276 0.01893 Eigenvalues --- 0.02003 0.02017 0.02035 0.02069 0.02110 Eigenvalues --- 0.02141 0.02314 0.02440 0.02687 0.03404 Eigenvalues --- 0.04714 0.04847 0.07272 0.09872 0.12001 Eigenvalues --- 0.15953 0.16010 0.16018 0.16049 0.16416 Eigenvalues --- 0.20901 0.22069 0.23042 0.25032 0.35286 Eigenvalues --- 0.35401 0.35407 0.35418 0.35423 0.41835 Eigenvalues --- 0.42342 0.44456 0.45815 0.50943 0.52667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17152344D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01248751 RMS(Int)= 0.00026611 Iteration 2 RMS(Cart)= 0.00023518 RMS(Int)= 0.00006503 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64795 0.00002 0.00000 0.00006 0.00007 2.64802 R2 2.58498 -0.00005 0.00000 -0.00012 -0.00012 2.58486 R3 2.04996 0.00000 0.00000 -0.00002 -0.00002 2.04994 R4 2.66139 -0.00001 0.00000 -0.00001 -0.00001 2.66138 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66150 0.00000 0.00000 -0.00001 -0.00001 2.66149 R7 2.05175 0.00000 0.00000 0.00001 0.00001 2.05176 R8 2.64768 0.00003 0.00000 0.00004 0.00004 2.64772 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58498 -0.00004 0.00000 -0.00006 -0.00006 2.58492 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.14972 0.00005 0.00000 0.00079 0.00078 4.15050 R13 5.36906 0.00005 0.00000 0.00172 0.00176 5.37082 R14 5.79148 0.00002 0.00000 -0.00162 -0.00162 5.78986 R15 5.55766 -0.00006 0.00000 -0.00245 -0.00247 5.55519 R16 5.19622 0.00005 0.00000 0.00018 0.00016 5.19639 R17 5.57990 0.00005 0.00000 0.00294 0.00301 5.58291 R18 5.32924 -0.00001 0.00000 -0.00058 -0.00055 5.32868 R19 5.30973 0.00004 0.00000 0.00107 0.00105 5.31078 R20 9.66188 -0.00004 0.00000 -0.01298 -0.01305 9.64883 R21 5.12336 -0.00005 0.00000 -0.00061 -0.00056 5.12280 A1 2.12851 0.00000 0.00000 -0.00005 -0.00006 2.12845 A2 2.10703 0.00000 0.00000 0.00001 0.00001 2.10704 A3 2.04764 0.00000 0.00000 0.00004 0.00005 2.04769 A4 2.07880 -0.00001 0.00000 -0.00001 -0.00001 2.07879 A5 2.08797 0.00001 0.00000 0.00003 0.00004 2.08801 A6 2.11641 0.00000 0.00000 -0.00003 -0.00003 2.11638 A7 2.07588 0.00000 0.00000 0.00003 0.00003 2.07591 A8 2.10367 -0.00001 0.00000 -0.00002 -0.00002 2.10365 A9 2.10364 0.00000 0.00000 -0.00001 -0.00001 2.10362 A10 2.07870 -0.00001 0.00000 -0.00004 -0.00004 2.07865 A11 2.11632 0.00000 0.00000 0.00000 0.00000 2.11632 A12 2.08817 0.00001 0.00000 0.00004 0.00004 2.08821 A13 2.12871 -0.00001 0.00000 -0.00002 -0.00002 2.12869 A14 2.10721 0.00000 0.00000 -0.00004 -0.00004 2.10717 A15 2.04726 0.00001 0.00000 0.00006 0.00006 2.04732 A16 2.07578 0.00002 0.00000 0.00010 0.00010 2.07587 A17 2.10093 0.00003 0.00000 0.00065 0.00068 2.10161 A18 2.10565 -0.00006 0.00000 -0.00072 -0.00075 2.10490 A19 2.59197 0.00000 0.00000 0.00036 0.00038 2.59236 A20 2.43142 0.00002 0.00000 -0.00047 -0.00049 2.43093 A21 1.06246 0.00006 0.00000 0.00023 0.00012 1.06258 A22 0.97989 0.00006 0.00000 0.00031 0.00021 0.98010 A23 2.06118 -0.00002 0.00000 0.00116 0.00149 2.06267 A24 2.28874 0.00001 0.00000 0.00958 0.00963 2.29837 A25 2.72514 0.00001 0.00000 0.01531 0.01534 2.74048 A26 1.34892 -0.00001 0.00000 0.00605 0.00607 1.35499 A27 1.50933 0.00003 0.00000 0.00707 0.00704 1.51638 A28 3.74768 0.00000 0.00000 0.01557 0.01548 3.76316 A29 3.72393 -0.00002 0.00000 0.00266 0.00300 3.72693 A30 3.03637 -0.00003 0.00000 -0.00684 -0.00707 3.02930 A31 3.39848 -0.00004 0.00000 0.03103 0.03089 3.42937 D1 0.00044 0.00000 0.00000 0.00009 0.00009 0.00053 D2 3.13911 0.00000 0.00000 0.00007 0.00007 3.13918 D3 -3.13827 0.00000 0.00000 0.00009 0.00009 -3.13818 D4 0.00041 0.00000 0.00000 0.00006 0.00006 0.00048 D5 0.00032 0.00000 0.00000 -0.00012 -0.00012 0.00020 D6 -3.09785 -0.00001 0.00000 -0.00085 -0.00085 -3.09870 D7 3.13911 0.00000 0.00000 -0.00012 -0.00011 3.13900 D8 0.04095 -0.00001 0.00000 -0.00084 -0.00084 0.04010 D9 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D10 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D11 -3.13960 0.00000 0.00000 0.00003 0.00002 -3.13958 D12 0.00008 0.00000 0.00000 0.00003 0.00003 0.00010 D13 0.00077 0.00000 0.00000 -0.00006 -0.00006 0.00071 D14 3.13919 0.00000 0.00000 -0.00002 -0.00002 3.13917 D15 -3.13890 0.00000 0.00000 -0.00006 -0.00006 -3.13897 D16 -0.00049 0.00000 0.00000 -0.00002 -0.00002 -0.00051 D17 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D18 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D19 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D20 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D21 -0.00053 0.00000 0.00000 0.00006 0.00006 -0.00048 D22 3.09752 0.00001 0.00000 0.00082 0.00082 3.09834 D23 -3.13866 0.00000 0.00000 0.00009 0.00009 -3.13857 D24 -0.04062 0.00001 0.00000 0.00085 0.00086 -0.03976 D25 0.15570 0.00000 0.00000 -0.00793 -0.00794 0.14777 D26 -1.83995 0.00000 0.00000 -0.00625 -0.00622 -1.84617 D27 -2.94171 -0.00001 0.00000 -0.00870 -0.00870 -2.95041 D28 1.34582 0.00000 0.00000 -0.00701 -0.00699 1.33884 D29 2.65432 0.00000 0.00000 0.00038 0.00036 2.65468 D30 -2.53526 -0.00003 0.00000 -0.00079 -0.00074 -2.53601 D31 0.13336 -0.00002 0.00000 0.01723 0.01719 0.15055 D32 1.70767 -0.00002 0.00000 -0.00270 -0.00272 1.70495 D33 -1.33680 0.00003 0.00000 0.02909 0.02915 -1.30765 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.068667 0.001800 NO RMS Displacement 0.012541 0.001200 NO Predicted change in Energy=-5.819882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 10:30:27 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448607 -0.468463 -0.911698 2 6 0 0.680425 -0.703814 0.450078 3 6 0 1.844316 -0.181904 1.047072 4 6 0 2.741852 0.560869 0.255678 5 6 0 2.450908 0.759538 -1.100419 6 7 0 1.320056 0.253393 -1.680145 7 1 0 2.045587 -0.347969 2.100992 8 1 0 -0.440797 -0.855420 -1.397473 9 1 0 -0.037240 -1.279686 1.024679 10 1 0 3.648438 0.981883 0.677269 11 1 0 3.121986 1.330191 -1.733575 12 47 0 0.867470 0.660059 -3.790536 13 47 0 -0.995780 0.554756 -5.934092 14 47 0 1.755087 -0.259948 -6.574951 15 47 0 0.940174 2.507578 -5.938634 16 47 0 2.962136 -1.043633 -8.999873 17 47 0 3.477477 -2.473309 -6.755044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401272 0.000000 3 C 2.422167 1.408344 0.000000 4 C 2.771509 2.426251 1.408398 0.000000 5 C 2.356440 2.771291 2.421980 1.401113 0.000000 6 N 1.367849 2.421409 2.811057 2.421457 1.367878 7 H 3.411915 2.171592 1.085742 2.171625 3.411729 8 H 1.084783 2.166464 3.413380 3.855910 3.325401 9 H 2.154922 1.084822 2.178504 3.420871 3.855562 10 H 3.855805 3.420861 2.178534 1.084845 2.154922 11 H 3.325295 3.855741 3.413337 2.166446 1.084839 12 Ag 3.120372 4.458469 5.006554 4.460381 3.123124 13 Ag 5.325193 6.719471 7.572678 7.230711 5.940201 14 Ag 5.815738 7.120600 7.622944 6.950175 5.611953 15 Ag 5.862469 7.155148 7.539951 6.738339 5.361556 16 Ag 8.489242 9.727448 10.145600 9.396179 8.118753 17 Ag 6.880274 7.928960 8.294020 7.674478 6.593932 6 7 8 9 10 6 N 0.000000 7 H 3.896797 0.000000 8 H 2.099994 4.321906 0.000000 9 H 3.392442 2.522838 2.491924 0.000000 10 H 3.392559 2.522821 4.939846 4.338157 0.000000 11 H 2.099833 4.321893 4.193242 4.939649 2.492116 12 Ag 2.196353 6.092142 3.120095 5.269480 5.272442 13 Ag 4.852832 8.638715 4.783044 7.260061 8.090815 14 Ag 4.940839 8.681251 5.655331 7.874432 7.597474 15 Ag 4.833258 8.603003 5.817128 7.986641 7.309761 16 Ag 7.612957 11.160341 8.331378 10.466309 9.910641 17 Ag 6.151746 9.219369 6.831839 8.619865 8.197980 11 12 13 14 15 11 H 0.000000 12 Ag 3.124581 0.000000 13 Ag 5.933096 2.842115 0.000000 14 Ag 5.275971 3.063860 2.939679 0.000000 15 Ag 4.881501 2.834243 2.749809 2.954349 0.000000 16 Ag 7.645892 5.867485 5.255374 2.819818 5.105938 17 Ag 6.309369 5.041671 5.463806 2.810344 5.649219 16 17 16 Ag 0.000000 17 Ag 2.710868 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2026868 0.0979354 0.0761128 Leave Link 202 at Sat May 24 10:30:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9470000786 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 10:30:37 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 10:30:54 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 10:30:55 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. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.00300206515 Leave Link 401 at Sat May 24 10:31:31 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53240146337 DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53240146337 IErMin= 1 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=3.49D-03 OVMax= 4.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 E= -1122.53247202877 Delta-E= -0.000070565405 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247202877 IErMin= 2 ErrMin= 4.52D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.106D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=5.01D-04 DE=-7.06D-05 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.82D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247269703 Delta-E= -0.000000668254 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247269703 IErMin= 3 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.498D+00 0.537D+00 Coeff: -0.344D-01 0.498D+00 0.537D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.08D-04 DE=-6.68D-07 OVMax= 2.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.10D+00 8.80D-01 E= -1122.53247280403 Delta-E= -0.000000107006 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247280403 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.427D-01 0.332D+00 0.630D+00 Coeff: -0.469D-02 0.427D-01 0.332D+00 0.630D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.85D-05 DE=-1.07D-07 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.10D+00 9.03D-01 6.67D-01 E= -1122.53247283861 Delta-E= -0.000000034574 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247283861 IErMin= 5 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-03-0.295D-02 0.140D+00 0.318D+00 0.546D+00 Coeff: -0.729D-03-0.295D-02 0.140D+00 0.318D+00 0.546D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.03D-05 DE=-3.46D-08 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.10D+00 9.08D-01 6.92D-01 7.46D-01 E= -1122.53247284048 Delta-E= -0.000000001873 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247284048 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.689D-02 0.221D-01 0.668D-01 0.261D+00 0.657D+00 Coeff: 0.235D-03-0.689D-02 0.221D-01 0.668D-01 0.261D+00 0.657D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.73D-06 DE=-1.87D-09 OVMax= 6.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.05D-08 CP: 1.00D+00 1.10D+00 9.11D-01 6.95D-01 7.39D-01 CP: 7.73D-01 E= -1122.53247284072 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247284072 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.316D-02-0.163D-03 0.727D-02 0.837D-01 0.333D+00 Coeff-Com: 0.579D+00 Coeff: 0.168D-03-0.316D-02-0.163D-03 0.727D-02 0.837D-01 0.333D+00 Coeff: 0.579D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=9.61D-07 DE=-2.42D-10 OVMax= 1.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.10D+00 9.12D-01 6.94D-01 7.52D-01 CP: 7.96D-01 7.14D-01 E= -1122.53247283985 Delta-E= 0.000000000869 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247284072 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-04-0.147D-02-0.185D-02-0.649D-03 0.321D-01 0.162D+00 Coeff-Com: 0.377D+00 0.432D+00 Coeff: 0.881D-04-0.147D-02-0.185D-02-0.649D-03 0.321D-01 0.162D+00 Coeff: 0.377D+00 0.432D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=4.97D-07 DE= 8.69D-10 OVMax= 7.70D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.10D+00 9.12D-01 6.95D-01 7.56D-01 CP: 7.96D-01 7.06D-01 6.91D-01 E= -1122.53247284126 Delta-E= -0.000000001403 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53247284126 IErMin= 9 ErrMin= 5.90D-08 ErrMax= 5.90D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.286D-03-0.102D-02-0.153D-02 0.361D-02 0.344D-01 Coeff-Com: 0.115D+00 0.243D+00 0.606D+00 Coeff: 0.216D-04-0.286D-03-0.102D-02-0.153D-02 0.361D-02 0.344D-01 Coeff: 0.115D+00 0.243D+00 0.606D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=1.36D-07 DE=-1.40D-09 OVMax= 1.92D-07 SCF Done: E(RB+HF-LYP) = -1122.53247284 A.U. after 9 cycles Convg = 0.3615D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056298176D+02 PE=-5.321883741069D+03 EE= 2.175598638332D+03 Leave Link 502 at Sat May 24 10:39:01 2008, MaxMem= 62914560 cpu: 447.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15688. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 10:39:28 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 10:39:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 10:42:09 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58448221D+00 1.60578394D-01-1.92105274D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018139 0.000006477 -0.000011922 2 6 -0.000003642 -0.000001760 0.000006109 3 6 -0.000011069 -0.000000030 -0.000005149 4 6 0.000004289 -0.000001595 0.000010514 5 6 -0.000002030 0.000008833 -0.000035925 6 7 -0.000031779 -0.000013212 0.000018985 7 1 -0.000009041 -0.000001850 0.000002378 8 1 -0.000003549 0.000010052 -0.000002865 9 1 -0.000007685 0.000005555 -0.000002252 10 1 -0.000004840 -0.000005928 0.000006743 11 1 0.000003617 0.000000849 0.000006289 12 47 0.000037223 0.000007638 0.000027657 13 47 0.000011959 -0.000028297 -0.000025019 14 47 -0.000024303 0.000023377 -0.000028127 15 47 0.000023970 -0.000000162 -0.000008273 16 47 -0.000014955 0.000001298 0.000051003 17 47 0.000013695 -0.000011245 -0.000010145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051003 RMS 0.000016463 Leave Link 716 at Sat May 24 10:42:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032622 RMS 0.000008569 Search for a local minimum. Step number 79 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 Trust test= 5.23D-01 RLast= 5.70D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00018 0.00034 0.00163 0.00245 0.00375 Eigenvalues --- 0.00581 0.00694 0.00865 0.01274 0.01898 Eigenvalues --- 0.02003 0.02016 0.02035 0.02068 0.02111 Eigenvalues --- 0.02142 0.02329 0.02434 0.02612 0.02930 Eigenvalues --- 0.03784 0.04849 0.06843 0.09295 0.12569 Eigenvalues --- 0.15960 0.16003 0.16010 0.16050 0.16422 Eigenvalues --- 0.20165 0.22073 0.22424 0.24857 0.35285 Eigenvalues --- 0.35401 0.35406 0.35414 0.35423 0.41874 Eigenvalues --- 0.42249 0.44467 0.45733 0.51009 0.52099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32549076D-07. Quartic linear search produced a step of -0.30068. Iteration 1 RMS(Cart)= 0.00919640 RMS(Int)= 0.00011146 Iteration 2 RMS(Cart)= 0.00010652 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64802 0.00000 -0.00002 0.00005 0.00003 2.64805 R2 2.58486 -0.00002 0.00004 -0.00008 -0.00004 2.58482 R3 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04994 R4 2.66138 -0.00001 0.00000 0.00002 0.00002 2.66140 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66149 0.00000 0.00000 -0.00003 -0.00003 2.66146 R7 2.05176 0.00000 0.00000 0.00001 0.00001 2.05176 R8 2.64772 0.00002 -0.00001 0.00005 0.00004 2.64776 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58492 -0.00001 0.00002 -0.00010 -0.00008 2.58484 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15050 -0.00001 -0.00024 0.00053 0.00029 4.15080 R13 5.37082 0.00002 -0.00053 0.00100 0.00047 5.37129 R14 5.78986 0.00000 0.00049 0.00007 0.00056 5.79042 R15 5.55519 -0.00003 0.00074 -0.00152 -0.00077 5.55441 R16 5.19639 0.00002 -0.00005 0.00036 0.00032 5.19670 R17 5.58291 0.00000 -0.00091 0.00155 0.00065 5.58356 R18 5.32868 -0.00003 0.00017 -0.00075 -0.00059 5.32810 R19 5.31078 0.00002 -0.00031 0.00123 0.00091 5.31169 R20 9.64883 -0.00001 0.00393 0.00570 0.00962 9.65844 R21 5.12280 -0.00002 0.00017 -0.00135 -0.00117 5.12163 A1 2.12845 0.00000 0.00002 -0.00006 -0.00004 2.12841 A2 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A3 2.04769 0.00000 -0.00001 0.00006 0.00004 2.04773 A4 2.07879 -0.00001 0.00000 -0.00003 -0.00002 2.07877 A5 2.08801 0.00000 -0.00001 0.00005 0.00004 2.08805 A6 2.11638 0.00000 0.00001 -0.00003 -0.00002 2.11636 A7 2.07591 0.00000 -0.00001 0.00004 0.00003 2.07595 A8 2.10365 0.00000 0.00001 -0.00003 -0.00003 2.10362 A9 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10362 A10 2.07865 0.00000 0.00001 -0.00004 -0.00003 2.07863 A11 2.11632 0.00000 0.00000 0.00000 0.00000 2.11632 A12 2.08821 0.00000 -0.00001 0.00004 0.00003 2.08824 A13 2.12869 -0.00001 0.00001 -0.00002 -0.00002 2.12867 A14 2.10717 0.00000 0.00001 -0.00005 -0.00004 2.10714 A15 2.04732 0.00001 -0.00002 0.00007 0.00006 2.04738 A16 2.07587 0.00001 -0.00003 0.00011 0.00008 2.07595 A17 2.10161 0.00001 -0.00020 0.00016 -0.00005 2.10156 A18 2.10490 -0.00002 0.00023 -0.00025 -0.00001 2.10489 A19 2.59236 -0.00001 -0.00012 -0.00075 -0.00089 2.59147 A20 2.43093 0.00001 0.00015 -0.00001 0.00015 2.43108 A21 1.06258 0.00000 -0.00004 0.00005 -0.00001 1.06257 A22 0.98010 0.00000 -0.00006 0.00004 -0.00004 0.98006 A23 2.06267 0.00000 -0.00045 0.00028 -0.00013 2.06254 A24 2.29837 -0.00001 -0.00290 -0.00464 -0.00751 2.29086 A25 2.74048 0.00000 -0.00461 -0.00413 -0.00874 2.73174 A26 1.35499 -0.00001 -0.00183 -0.00353 -0.00535 1.34964 A27 1.51638 0.00001 -0.00212 -0.00134 -0.00346 1.51292 A28 3.76316 0.00001 -0.00466 -0.00465 -0.00931 3.75386 A29 3.72693 0.00001 -0.00090 -0.00387 -0.00493 3.72200 A30 3.02930 0.00000 0.00213 0.00332 0.00539 3.03470 A31 3.42937 -0.00001 -0.00929 -0.01096 -0.02028 3.40909 D1 0.00053 0.00000 -0.00003 -0.00002 -0.00004 0.00049 D2 3.13918 0.00000 -0.00002 -0.00003 -0.00005 3.13913 D3 -3.13818 0.00000 -0.00003 0.00004 0.00001 -3.13817 D4 0.00048 0.00000 -0.00002 0.00003 0.00001 0.00048 D5 0.00020 0.00000 0.00004 -0.00005 -0.00001 0.00019 D6 -3.09870 0.00000 0.00026 -0.00056 -0.00031 -3.09900 D7 3.13900 0.00000 0.00003 -0.00010 -0.00006 3.13894 D8 0.04010 -0.00001 0.00025 -0.00062 -0.00036 0.03974 D9 -0.00097 0.00000 0.00000 0.00005 0.00005 -0.00093 D10 3.13871 0.00000 0.00000 0.00005 0.00005 3.13875 D11 -3.13958 0.00000 -0.00001 0.00006 0.00005 -3.13953 D12 0.00010 0.00000 -0.00001 0.00006 0.00005 0.00016 D13 0.00071 0.00000 0.00002 -0.00002 0.00000 0.00072 D14 3.13917 0.00000 0.00001 -0.00002 -0.00001 3.13915 D15 -3.13897 0.00000 0.00002 -0.00002 0.00000 -3.13897 D16 -0.00051 0.00000 0.00001 -0.00002 -0.00002 -0.00053 D17 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 D18 3.13799 0.00000 0.00000 -0.00009 -0.00010 3.13790 D19 -3.13849 0.00000 0.00000 -0.00004 -0.00004 -3.13853 D20 -0.00051 0.00000 0.00001 -0.00009 -0.00008 -0.00059 D21 -0.00048 0.00000 -0.00002 0.00008 0.00006 -0.00041 D22 3.09834 0.00001 -0.00025 0.00061 0.00036 3.09870 D23 -3.13857 0.00000 -0.00003 0.00012 0.00010 -3.13848 D24 -0.03976 0.00000 -0.00026 0.00065 0.00039 -0.03937 D25 0.14777 0.00000 0.00239 0.00389 0.00627 0.15404 D26 -1.84617 0.00001 0.00187 0.00658 0.00845 -1.83772 D27 -2.95041 -0.00001 0.00262 0.00336 0.00596 -2.94445 D28 1.33884 0.00001 0.00210 0.00604 0.00814 1.34698 D29 2.65468 0.00000 -0.00011 0.00087 0.00074 2.65542 D30 -2.53601 -0.00001 0.00022 -0.00186 -0.00164 -2.53765 D31 0.15055 -0.00001 -0.00517 -0.00700 -0.01219 0.13836 D32 1.70495 0.00000 0.00082 0.00103 0.00184 1.70679 D33 -1.30765 -0.00001 -0.00877 -0.01004 -0.01879 -1.32644 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.049979 0.001800 NO RMS Displacement 0.009213 0.001200 NO Predicted change in Energy=-1.325104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 10:42:14 2008, MaxMem= 62914560 cpu: 3.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450997 -0.470644 -0.914061 2 6 0 0.681264 -0.707751 0.447690 3 6 0 1.842676 -0.183522 1.047499 4 6 0 2.739326 0.563295 0.258935 5 6 0 2.449981 0.763576 -1.097288 6 7 0 1.321604 0.255136 -1.679723 7 1 0 2.042718 -0.350919 2.101446 8 1 0 -0.436490 -0.859297 -1.401978 9 1 0 -0.035648 -1.286707 1.020125 10 1 0 3.643984 0.986186 0.682776 11 1 0 3.120387 1.337408 -1.728279 12 47 0 0.871513 0.663767 -3.790429 13 47 0 -0.992541 0.563467 -5.933853 14 47 0 1.754952 -0.260889 -6.574960 15 47 0 0.949873 2.510097 -5.939596 16 47 0 2.935688 -1.064282 -9.006020 17 47 0 3.490418 -2.464800 -6.752957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401288 0.000000 3 C 2.422173 1.408355 0.000000 4 C 2.771533 2.426273 1.408385 0.000000 5 C 2.356439 2.771302 2.421967 1.401133 0.000000 6 N 1.367827 2.421378 2.810992 2.421424 1.367836 7 H 3.411918 2.171588 1.085745 2.171611 3.411724 8 H 1.084780 2.166474 3.413386 3.855931 3.325397 9 H 2.154961 1.084820 2.178501 3.420876 3.855573 10 H 3.855827 3.420877 2.178520 1.084843 2.154954 11 H 3.325303 3.855753 3.413314 2.166443 1.084840 12 Ag 3.120451 4.458577 5.006655 4.460512 3.123224 13 Ag 5.324613 6.718758 7.572035 7.230315 5.939980 14 Ag 5.812924 7.118294 7.623357 6.953445 5.615825 15 Ag 5.864273 7.157103 7.541364 6.738989 5.361773 16 Ag 8.485629 9.725336 10.151042 9.408876 8.131729 17 Ag 6.878042 7.926405 8.292551 7.674642 6.594810 6 7 8 9 10 6 N 0.000000 7 H 3.896735 0.000000 8 H 2.099999 4.321909 0.000000 9 H 3.392431 2.522807 2.491974 0.000000 10 H 3.392534 2.522802 4.939866 4.338149 0.000000 11 H 2.099831 4.321876 4.193251 4.939662 2.492127 12 Ag 2.196507 6.092249 3.120143 5.269603 5.272581 13 Ag 4.852624 8.637993 4.782399 7.259242 8.090478 14 Ag 4.941399 8.681644 5.649802 7.870443 7.602524 15 Ag 4.834207 8.604538 5.819347 7.989036 7.310017 16 Ag 7.617136 11.166113 8.320761 10.459536 9.928689 17 Ag 6.151383 9.217634 6.828707 8.616371 8.198964 11 12 13 14 15 11 H 0.000000 12 Ag 3.124691 0.000000 13 Ag 5.933129 2.842362 0.000000 14 Ag 5.282925 3.064159 2.939269 0.000000 15 Ag 4.880730 2.834430 2.749977 2.954693 0.000000 16 Ag 7.666012 5.869358 5.245833 2.819508 5.111028 17 Ag 6.311981 5.042140 5.471586 2.810827 5.644956 16 17 16 Ag 0.000000 17 Ag 2.710252 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2028073 0.0979359 0.0760653 Leave Link 202 at Sat May 24 10:42:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.8909765344 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 10:42:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 10:42:34 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 10:42:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.05692939886 Leave Link 401 at Sat May 24 10:43:11 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53242503015 DIIS: error= 3.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53242503015 IErMin= 1 ErrMin= 3.63D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=2.38D-03 OVMax= 2.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.64D-05 CP: 1.00D+00 E= -1122.53247245695 Delta-E= -0.000047426806 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247245695 IErMin= 2 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-01 0.108D+01 Coeff: -0.754D-01 0.108D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=3.33D-04 DE=-4.74D-05 OVMax= 2.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.58D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247297768 Delta-E= -0.000000520730 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247297768 IErMin= 3 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-01 0.458D+00 0.578D+00 Coeff: -0.361D-01 0.458D+00 0.578D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=9.56D-05 DE=-5.21D-07 OVMax= 1.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.10D+00 8.60D-01 E= -1122.53247303155 Delta-E= -0.000000053869 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247303155 IErMin= 4 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.485D-01 0.376D+00 0.581D+00 Coeff: -0.552D-02 0.485D-01 0.376D+00 0.581D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.65D-05 DE=-5.39D-08 OVMax= 8.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.56D-07 CP: 1.00D+00 1.10D+00 8.84D-01 6.38D-01 E= -1122.53247306111 Delta-E= -0.000000029561 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247306111 IErMin= 5 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03-0.202D-03 0.153D+00 0.280D+00 0.568D+00 Coeff: -0.897D-03-0.202D-03 0.153D+00 0.280D+00 0.568D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=9.63D-06 DE=-2.96D-08 OVMax= 1.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.10D+00 8.91D-01 6.59D-01 7.75D-01 E= -1122.53247306194 Delta-E= -0.000000000821 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247306194 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.779D-02 0.201D-01 0.542D-01 0.293D+00 0.640D+00 Coeff: 0.365D-03-0.779D-02 0.201D-01 0.542D-01 0.293D+00 0.640D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=2.78D-06 DE=-8.21D-10 OVMax= 4.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.10D+00 8.95D-01 6.59D-01 7.89D-01 CP: 7.70D-01 E= -1122.53247306201 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247306201 IErMin= 7 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.451D-02 0.126D-02 0.125D-01 0.131D+00 0.373D+00 Coeff-Com: 0.487D+00 Coeff: 0.270D-03-0.451D-02 0.126D-02 0.125D-01 0.131D+00 0.373D+00 Coeff: 0.487D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.31D-06 DE=-7.23D-11 OVMax= 2.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.10D+00 8.95D-01 6.60D-01 7.98D-01 CP: 7.70D-01 6.82D-01 E= -1122.53247306164 Delta-E= 0.000000000368 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247306201 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.205D-02-0.192D-02 0.127D-02 0.506D-01 0.171D+00 Coeff-Com: 0.330D+00 0.450D+00 Coeff: 0.136D-03-0.205D-02-0.192D-02 0.127D-02 0.506D-01 0.171D+00 Coeff: 0.330D+00 0.450D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=4.90D-07 DE= 3.68D-10 OVMax= 7.07D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 1.10D+00 8.95D-01 6.61D-01 8.01D-01 CP: 7.70D-01 6.73D-01 6.86D-01 E= -1122.53247306209 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53247306209 IErMin= 9 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.163D-03-0.841D-03-0.111D-02 0.112D-02 0.142D-01 Coeff-Com: 0.633D-01 0.169D+00 0.754D+00 Coeff: 0.156D-04-0.163D-03-0.841D-03-0.111D-02 0.112D-02 0.142D-01 Coeff: 0.633D-01 0.169D+00 0.754D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=6.31D-08 DE=-4.52D-10 OVMax= 1.35D-07 SCF Done: E(RB+HF-LYP) = -1122.53247306 A.U. after 9 cycles Convg = 0.2913D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056873100D+02 PE=-5.321772135573D+03 EE= 2.175542998666D+03 Leave Link 502 at Sat May 24 10:50:38 2008, MaxMem= 62914560 cpu: 444.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 10:51:05 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 10:51:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 10:53:46 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58564861D+00 1.61826193D-01-1.92125602D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015430 -0.000000203 0.000023330 2 6 0.000001843 0.000005609 -0.000005449 3 6 -0.000017765 -0.000008502 0.000004080 4 6 0.000000081 0.000002428 -0.000003765 5 6 0.000024668 0.000017203 -0.000006200 6 7 -0.000045595 -0.000008377 -0.000038482 7 1 -0.000009253 -0.000000640 0.000001010 8 1 -0.000002075 0.000008104 -0.000006677 9 1 -0.000009345 0.000004218 -0.000003892 10 1 -0.000004326 -0.000003762 0.000005746 11 1 0.000002474 -0.000001830 0.000002640 12 47 0.000017968 -0.000001344 0.000029127 13 47 0.000018368 -0.000017200 -0.000003524 14 47 -0.000013110 0.000025306 -0.000016245 15 47 0.000024915 -0.000025534 -0.000010562 16 47 -0.000008532 0.000014457 0.000012689 17 47 0.000004253 -0.000009935 0.000016171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045595 RMS 0.000014917 Leave Link 716 at Sat May 24 10:53:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032304 RMS 0.000007537 Search for a local minimum. Step number 80 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 80 Trust test= 1.67D+00 RLast= 3.93D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00017 0.00038 0.00167 0.00254 0.00364 Eigenvalues --- 0.00579 0.00760 0.00987 0.01278 0.01905 Eigenvalues --- 0.02004 0.02017 0.02035 0.02070 0.02116 Eigenvalues --- 0.02141 0.02348 0.02471 0.02661 0.02766 Eigenvalues --- 0.03934 0.04882 0.06782 0.09244 0.12789 Eigenvalues --- 0.15966 0.15996 0.16010 0.16047 0.16428 Eigenvalues --- 0.20467 0.22120 0.22443 0.24875 0.35285 Eigenvalues --- 0.35402 0.35406 0.35415 0.35423 0.41962 Eigenvalues --- 0.42316 0.44497 0.45742 0.51103 0.52355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12629154D-07. Quartic linear search produced a step of -0.12866. Iteration 1 RMS(Cart)= 0.00164667 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 -0.00001 0.00000 -0.00002 -0.00002 2.64803 R2 2.58482 0.00000 0.00001 -0.00001 0.00000 2.58481 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66140 -0.00001 0.00000 -0.00001 -0.00002 2.66139 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66146 0.00001 0.00000 0.00001 0.00002 2.66148 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64776 0.00001 0.00000 0.00002 0.00001 2.64777 R9 2.05006 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58484 0.00002 0.00001 0.00001 0.00002 2.58486 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15080 -0.00003 -0.00004 -0.00012 -0.00016 4.15064 R13 5.37129 0.00000 -0.00006 0.00004 -0.00002 5.37126 R14 5.79042 0.00000 -0.00007 0.00097 0.00089 5.79132 R15 5.55441 -0.00002 0.00010 -0.00058 -0.00048 5.55394 R16 5.19670 0.00001 -0.00004 0.00019 0.00015 5.19685 R17 5.58356 -0.00002 -0.00008 -0.00131 -0.00139 5.58217 R18 5.32810 -0.00002 0.00008 -0.00069 -0.00061 5.32749 R19 5.31169 0.00000 -0.00012 0.00010 -0.00002 5.31167 R20 9.65844 -0.00001 -0.00124 -0.00285 -0.00408 9.65436 R21 5.12163 0.00001 0.00015 0.00033 0.00048 5.12211 A1 2.12841 0.00001 0.00001 0.00002 0.00003 2.12844 A2 2.10704 0.00000 0.00000 0.00000 0.00001 2.10704 A3 2.04773 -0.00001 -0.00001 -0.00003 -0.00003 2.04770 A4 2.07877 0.00000 0.00000 -0.00001 -0.00001 2.07876 A5 2.08805 0.00000 -0.00001 0.00000 0.00000 2.08805 A6 2.11636 0.00000 0.00000 0.00001 0.00001 2.11637 A7 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A8 2.10362 0.00000 0.00000 -0.00001 -0.00001 2.10361 A9 2.10362 0.00000 0.00000 0.00001 0.00001 2.10363 A10 2.07863 0.00000 0.00000 0.00001 0.00001 2.07864 A11 2.11632 0.00000 0.00000 -0.00002 -0.00002 2.11630 A12 2.08824 0.00000 0.00000 0.00001 0.00000 2.08824 A13 2.12867 -0.00001 0.00000 -0.00003 -0.00003 2.12864 A14 2.10714 0.00001 0.00000 0.00001 0.00001 2.10715 A15 2.04738 0.00001 -0.00001 0.00002 0.00001 2.04739 A16 2.07595 0.00000 -0.00001 0.00001 0.00000 2.07595 A17 2.10156 0.00001 0.00001 0.00003 0.00004 2.10159 A18 2.10489 -0.00001 0.00000 -0.00003 -0.00003 2.10486 A19 2.59147 0.00000 0.00011 -0.00052 -0.00040 2.59107 A20 2.43108 0.00001 -0.00002 0.00025 0.00023 2.43130 A21 1.06257 -0.00001 0.00000 -0.00005 -0.00005 1.06252 A22 0.98006 -0.00001 0.00001 -0.00001 0.00000 0.98006 A23 2.06254 -0.00001 0.00002 0.00043 0.00043 2.06297 A24 2.29086 0.00000 0.00097 -0.00022 0.00074 2.29160 A25 2.73174 0.00000 0.00112 0.00088 0.00200 2.73374 A26 1.34964 0.00000 0.00069 0.00015 0.00084 1.35048 A27 1.51292 0.00000 0.00044 0.00046 0.00091 1.51383 A28 3.75386 0.00001 0.00120 0.00097 0.00217 3.75602 A29 3.72200 0.00001 0.00063 -0.00047 0.00018 3.72218 A30 3.03470 0.00000 -0.00069 0.00042 -0.00026 3.03443 A31 3.40909 0.00000 0.00261 0.00098 0.00360 3.41269 D1 0.00049 0.00000 0.00001 -0.00002 -0.00001 0.00047 D2 3.13913 0.00000 0.00001 -0.00004 -0.00003 3.13910 D3 -3.13817 0.00000 0.00000 0.00004 0.00003 -3.13813 D4 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D5 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D6 -3.09900 0.00000 0.00004 -0.00015 -0.00011 -3.09911 D7 3.13894 0.00000 0.00001 -0.00005 -0.00004 3.13889 D8 0.03974 0.00000 0.00005 -0.00020 -0.00015 0.03959 D9 -0.00093 0.00000 -0.00001 0.00003 0.00002 -0.00091 D10 3.13875 0.00000 -0.00001 0.00001 0.00000 3.13875 D11 -3.13953 0.00000 -0.00001 0.00005 0.00004 -3.13948 D12 0.00016 0.00000 -0.00001 0.00003 0.00002 0.00018 D13 0.00072 0.00000 0.00000 -0.00002 -0.00002 0.00070 D14 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13915 D15 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13896 D16 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D17 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D18 3.13790 0.00000 0.00001 0.00002 0.00004 3.13794 D19 -3.13853 0.00000 0.00001 -0.00001 0.00000 -3.13854 D20 -0.00059 0.00000 0.00001 0.00001 0.00002 -0.00056 D21 -0.00041 0.00000 -0.00001 0.00001 0.00000 -0.00041 D22 3.09870 0.00000 -0.00005 0.00016 0.00011 3.09881 D23 -3.13848 0.00000 -0.00001 -0.00001 -0.00003 -3.13850 D24 -0.03937 0.00000 -0.00005 0.00014 0.00009 -0.03928 D25 0.15404 0.00000 -0.00081 0.00126 0.00046 0.15450 D26 -1.83772 0.00000 -0.00109 0.00237 0.00129 -1.83644 D27 -2.94445 0.00000 -0.00077 0.00111 0.00035 -2.94410 D28 1.34698 0.00000 -0.00105 0.00222 0.00117 1.34815 D29 2.65542 0.00000 -0.00010 0.00071 0.00062 2.65603 D30 -2.53765 0.00000 0.00021 -0.00068 -0.00047 -2.53812 D31 0.13836 0.00000 0.00157 0.00021 0.00178 0.14014 D32 1.70679 0.00001 -0.00024 0.00064 0.00041 1.70720 D33 -1.32644 0.00000 0.00242 0.00097 0.00338 -1.32306 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008667 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-6.969745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 10:53:50 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451575 -0.471005 -0.914220 2 6 0 0.681641 -0.708250 0.447529 3 6 0 1.842570 -0.183419 1.047725 4 6 0 2.738939 0.564144 0.259534 5 6 0 2.449816 0.764532 -1.096727 6 7 0 1.321893 0.255482 -1.679534 7 1 0 2.042449 -0.350911 2.101688 8 1 0 -0.435560 -0.860080 -1.402441 9 1 0 -0.035066 -1.287757 1.019664 10 1 0 3.643218 0.987514 0.683702 11 1 0 3.120026 1.338900 -1.727439 12 47 0 0.872214 0.664092 -3.790244 13 47 0 -0.992070 0.562960 -5.933413 14 47 0 1.755063 -0.261078 -6.575313 15 47 0 0.950665 2.509379 -5.940200 16 47 0 2.937497 -1.061850 -9.006036 17 47 0 3.485832 -2.468533 -6.754947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401277 0.000000 3 C 2.422148 1.408346 0.000000 4 C 2.771509 2.426273 1.408394 0.000000 5 C 2.356444 2.771328 2.421990 1.401140 0.000000 6 N 1.367824 2.421384 2.810993 2.421421 1.367847 7 H 3.411892 2.171574 1.085745 2.171625 3.411748 8 H 1.084780 2.166468 3.413365 3.855907 3.325390 9 H 2.154951 1.084821 2.178501 3.420883 3.855599 10 H 3.855803 3.420867 2.178516 1.084842 2.154961 11 H 3.325314 3.855779 3.413340 2.166458 1.084840 12 Ag 3.120400 4.458516 5.006577 4.460421 3.123131 13 Ag 5.324048 6.718162 7.571562 7.230008 5.939759 14 Ag 5.813014 7.118463 7.623936 6.954433 5.616890 15 Ag 5.864491 7.157415 7.541734 6.739330 5.362012 16 Ag 8.485658 9.725421 10.151286 9.409255 8.132076 17 Ag 6.878294 7.927026 8.294802 7.678407 6.598597 6 7 8 9 10 6 N 0.000000 7 H 3.896737 0.000000 8 H 2.099976 4.321887 0.000000 9 H 3.392433 2.522802 2.491967 0.000000 10 H 3.392537 2.522801 4.939841 4.338146 0.000000 11 H 2.099850 4.321904 4.193248 4.939688 2.492149 12 Ag 2.196422 6.092171 3.120092 5.269544 5.272500 13 Ag 4.852262 8.637494 4.781678 7.258532 8.090262 14 Ag 4.941975 8.682224 5.649446 7.870344 7.603776 15 Ag 4.834370 8.604953 5.819461 7.989344 7.310403 16 Ag 7.617294 11.166382 8.320629 10.459533 9.929197 17 Ag 6.153268 9.219960 6.827426 8.616005 8.203812 11 12 13 14 15 11 H 0.000000 12 Ag 3.124610 0.000000 13 Ag 5.933096 2.842350 0.000000 14 Ag 5.284405 3.064632 2.939016 0.000000 15 Ag 4.880932 2.834352 2.750056 2.953956 0.000000 16 Ag 7.666478 5.869305 5.246191 2.819184 5.108867 17 Ag 6.317135 5.043193 5.469596 2.810816 5.645396 16 17 16 Ag 0.000000 17 Ag 2.710504 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2028678 0.0979114 0.0760715 Leave Link 202 at Sat May 24 10:53:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9001716087 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 10:53:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 10:54:11 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 10:54:12 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 Sat May 24 10:54:13 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53247151510 DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53247151510 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.69D-04 OVMax= 4.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1122.53247311819 Delta-E= -0.000001603091 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247311819 IErMin= 2 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-01 0.108D+01 Coeff: -0.751D-01 0.108D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=5.45D-05 DE=-1.60D-06 OVMax= 5.80D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247313322 Delta-E= -0.000000015030 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247313322 IErMin= 3 ErrMin= 9.14D-06 ErrMax= 9.14D-06 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 7.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.576D+00 0.470D+00 Coeff: -0.463D-01 0.576D+00 0.470D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.83D-05 DE=-1.50D-08 OVMax= 4.62D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.09D+00 7.65D-01 E= -1122.53247313929 Delta-E= -0.000000006065 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247313929 IErMin= 4 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 6.03D-10 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.640D-01 0.247D+00 0.696D+00 Coeff: -0.700D-02 0.640D-01 0.247D+00 0.696D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=6.63D-06 DE=-6.07D-09 OVMax= 1.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.10D+00 7.96D-01 7.53D-01 E= -1122.53247313950 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247313950 IErMin= 5 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 6.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.357D-02 0.109D+00 0.377D+00 0.512D+00 Coeff: -0.138D-02 0.357D-02 0.109D+00 0.377D+00 0.512D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.53D-06 DE=-2.17D-10 OVMax= 3.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.10D+00 8.03D-01 7.67D-01 7.19D-01 E= -1122.53247314007 Delta-E= -0.000000000566 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247314007 IErMin= 6 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.775D-02 0.224D-01 0.101D+00 0.282D+00 0.602D+00 Coeff: 0.255D-03-0.775D-02 0.224D-01 0.101D+00 0.282D+00 0.602D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=9.05D-07 DE=-5.66D-10 OVMax= 1.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.10D+00 8.07D-01 7.72D-01 7.23D-01 CP: 7.50D-01 E= -1122.53247314123 Delta-E= -0.000000001166 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247314123 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 6.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.527D-02 0.194D-02 0.215D-01 0.118D+00 0.379D+00 Coeff-Com: 0.484D+00 Coeff: 0.305D-03-0.527D-02 0.194D-02 0.215D-01 0.118D+00 0.379D+00 Coeff: 0.484D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=3.39D-07 DE=-1.17D-09 OVMax= 5.42D-07 SCF Done: E(RB+HF-LYP) = -1122.53247314 A.U. after 7 cycles Convg = 0.8206D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056578532D+02 PE=-5.321790170421D+03 EE= 2.175551867818D+03 Leave Link 502 at Sat May 24 11:00:00 2008, MaxMem= 62914560 cpu: 345.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 11:00:27 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 11:00:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 11:03:07 2008, MaxMem= 62914560 cpu: 158.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58533203D+00 1.60187531D-01-1.92133432D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006302 0.000002697 0.000011081 2 6 -0.000000925 0.000003579 -0.000002834 3 6 -0.000010845 -0.000001498 0.000003256 4 6 -0.000001732 0.000000159 -0.000004004 5 6 0.000017525 0.000008864 0.000001249 6 7 -0.000030894 -0.000007080 -0.000025863 7 1 -0.000007154 0.000000235 0.000000786 8 1 -0.000002301 0.000005814 -0.000005089 9 1 -0.000007826 0.000003796 -0.000003817 10 1 -0.000003032 -0.000002817 0.000005031 11 1 0.000001664 -0.000001454 0.000003167 12 47 0.000016156 -0.000003054 0.000018326 13 47 0.000014108 -0.000009771 -0.000005181 14 47 -0.000014064 0.000013328 -0.000004897 15 47 0.000016664 -0.000010690 -0.000006666 16 47 0.000002385 -0.000000458 0.000014644 17 47 0.000003967 -0.000001651 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030894 RMS 0.000009568 Leave Link 716 at Sat May 24 11:03:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020829 RMS 0.000004397 Search for a local minimum. Step number 81 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 80 81 Trust test= 1.14D+00 RLast= 7.96D-03 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00017 0.00043 0.00157 0.00273 0.00373 Eigenvalues --- 0.00554 0.00688 0.00896 0.01260 0.01903 Eigenvalues --- 0.02003 0.02017 0.02035 0.02064 0.02100 Eigenvalues --- 0.02124 0.02187 0.02446 0.02699 0.02843 Eigenvalues --- 0.03949 0.04948 0.06694 0.09048 0.12176 Eigenvalues --- 0.15944 0.15993 0.16011 0.16029 0.16423 Eigenvalues --- 0.20181 0.22089 0.22571 0.24890 0.35285 Eigenvalues --- 0.35402 0.35405 0.35416 0.35424 0.41941 Eigenvalues --- 0.42302 0.44484 0.45757 0.51023 0.52460 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.51986059D-07. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01153756 RMS(Int)= 0.00020589 Iteration 2 RMS(Cart)= 0.00018923 RMS(Int)= 0.00004719 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 -0.00001 -0.00004 0.00002 -0.00002 2.64801 R2 2.58481 0.00000 -0.00001 -0.00001 -0.00002 2.58479 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66139 0.00000 -0.00003 0.00002 -0.00002 2.66137 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66148 0.00001 0.00003 -0.00001 0.00002 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64777 0.00000 0.00003 -0.00003 0.00000 2.64777 R9 2.05005 0.00000 -0.00001 0.00001 0.00000 2.05005 R10 2.58486 0.00002 0.00004 0.00001 0.00005 2.58491 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15064 -0.00002 -0.00032 0.00017 -0.00016 4.15048 R13 5.37126 0.00000 -0.00005 0.00060 0.00055 5.37182 R14 5.79132 0.00000 0.00179 -0.00171 0.00009 5.79140 R15 5.55394 -0.00001 -0.00095 -0.00011 -0.00108 5.55286 R16 5.19685 0.00001 0.00030 -0.00029 0.00001 5.19686 R17 5.58217 -0.00001 -0.00278 0.00184 -0.00090 5.58126 R18 5.32749 -0.00001 -0.00123 0.00046 -0.00076 5.32673 R19 5.31167 0.00000 -0.00004 0.00008 0.00002 5.31169 R20 9.65436 -0.00001 -0.00817 -0.01115 -0.01937 9.63499 R21 5.12211 0.00000 0.00095 -0.00057 0.00045 5.12256 A1 2.12844 0.00000 0.00005 -0.00003 0.00002 2.12846 A2 2.10704 0.00000 0.00001 0.00000 0.00001 2.10706 A3 2.04770 0.00000 -0.00007 0.00003 -0.00004 2.04766 A4 2.07876 0.00000 -0.00002 0.00002 0.00000 2.07876 A5 2.08805 0.00000 0.00000 -0.00002 -0.00002 2.08803 A6 2.11637 0.00000 0.00003 -0.00001 0.00002 2.11639 A7 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07594 A8 2.10361 0.00000 -0.00002 0.00002 0.00000 2.10362 A9 2.10363 0.00000 0.00002 -0.00002 0.00000 2.10363 A10 2.07864 0.00000 0.00003 -0.00002 0.00001 2.07865 A11 2.11630 0.00000 -0.00004 0.00002 -0.00002 2.11628 A12 2.08824 0.00000 0.00001 0.00000 0.00000 2.08825 A13 2.12864 -0.00001 -0.00006 0.00004 -0.00002 2.12862 A14 2.10715 0.00000 0.00003 -0.00002 0.00001 2.10716 A15 2.04739 0.00000 0.00003 -0.00002 0.00001 2.04740 A16 2.07595 0.00000 -0.00001 -0.00001 -0.00001 2.07594 A17 2.10159 0.00001 0.00007 0.00012 0.00019 2.10178 A18 2.10486 -0.00001 -0.00006 -0.00011 -0.00016 2.10470 A19 2.59107 0.00000 -0.00080 0.00020 -0.00062 2.59045 A20 2.43130 0.00000 0.00045 -0.00019 0.00027 2.43158 A21 1.06252 0.00000 -0.00009 0.00001 -0.00017 1.06236 A22 0.98006 0.00000 0.00001 0.00006 -0.00002 0.98004 A23 2.06297 0.00000 0.00086 0.00139 0.00252 2.06549 A24 2.29160 0.00000 0.00149 0.00735 0.00889 2.30049 A25 2.73374 0.00000 0.00401 0.00886 0.01289 2.74663 A26 1.35048 0.00000 0.00168 0.00536 0.00705 1.35753 A27 1.51383 0.00000 0.00182 0.00468 0.00648 1.52031 A28 3.75602 0.00000 0.00434 0.00854 0.01282 3.76884 A29 3.72218 0.00000 0.00036 0.00397 0.00426 3.72644 A30 3.03443 0.00000 -0.00053 -0.00495 -0.00573 3.02870 A31 3.41269 0.00000 0.00720 0.02509 0.03216 3.44485 D1 0.00047 0.00000 -0.00003 0.00008 0.00006 0.00053 D2 3.13910 0.00000 -0.00006 0.00010 0.00004 3.13914 D3 -3.13813 0.00000 0.00007 0.00000 0.00007 -3.13806 D4 0.00050 0.00000 0.00003 0.00002 0.00005 0.00055 D5 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D6 -3.09911 0.00000 -0.00022 -0.00010 -0.00032 -3.09943 D7 3.13889 0.00000 -0.00009 0.00002 -0.00006 3.13883 D8 0.03959 0.00000 -0.00031 -0.00003 -0.00034 0.03925 D9 -0.00091 0.00000 0.00004 -0.00006 -0.00002 -0.00093 D10 3.13875 0.00000 0.00000 -0.00001 -0.00001 3.13874 D11 -3.13948 0.00000 0.00008 -0.00008 0.00000 -3.13948 D12 0.00018 0.00000 0.00004 -0.00003 0.00001 0.00018 D13 0.00070 0.00000 -0.00004 0.00002 -0.00002 0.00068 D14 3.13915 0.00000 -0.00002 0.00001 -0.00001 3.13914 D15 -3.13896 0.00000 0.00000 -0.00003 -0.00003 -3.13899 D16 -0.00051 0.00000 0.00003 -0.00004 -0.00002 -0.00053 D17 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D18 3.13794 0.00000 0.00007 -0.00003 0.00004 3.13798 D19 -3.13854 0.00000 -0.00001 0.00002 0.00002 -3.13852 D20 -0.00056 0.00000 0.00005 -0.00002 0.00003 -0.00053 D21 -0.00041 0.00000 0.00000 0.00000 0.00001 -0.00041 D22 3.09881 0.00000 0.00022 0.00006 0.00029 3.09909 D23 -3.13850 0.00000 -0.00005 0.00004 -0.00001 -3.13851 D24 -0.03928 0.00000 0.00017 0.00010 0.00027 -0.03901 D25 0.15450 0.00000 0.00092 -0.00894 -0.00804 0.14645 D26 -1.83644 0.00000 0.00257 -0.00923 -0.00665 -1.84308 D27 -2.94410 0.00000 0.00069 -0.00900 -0.00832 -2.95242 D28 1.34815 0.00000 0.00235 -0.00929 -0.00693 1.34122 D29 2.65603 0.00000 0.00123 -0.00068 0.00051 2.65654 D30 -2.53812 0.00000 -0.00093 -0.00011 -0.00104 -2.53916 D31 0.14014 0.00000 0.00356 0.01003 0.01353 0.15367 D32 1.70720 0.00000 0.00082 -0.00200 -0.00122 1.70599 D33 -1.32306 0.00000 0.00677 0.01937 0.02619 -1.29686 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.059676 0.001800 NO RMS Displacement 0.011595 0.001200 NO Predicted change in Energy=-3.349129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 11:03:12 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449281 -0.467984 -0.911520 2 6 0 0.680665 -0.703781 0.450245 3 6 0 1.844081 -0.181552 1.047870 4 6 0 2.741553 0.562015 0.257142 5 6 0 2.451037 0.761109 -1.099012 6 7 0 1.320663 0.254574 -1.679319 7 1 0 2.045028 -0.347979 2.101798 8 1 0 -0.439798 -0.855058 -1.397795 9 1 0 -0.036967 -1.280184 1.024354 10 1 0 3.647749 0.983294 0.679297 11 1 0 3.122070 1.332383 -1.731652 12 47 0 0.869670 0.660882 -3.790107 13 47 0 -0.994877 0.549985 -5.932952 14 47 0 1.755231 -0.261727 -6.575216 15 47 0 0.939185 2.505024 -5.941034 16 47 0 2.969076 -1.033678 -8.999307 17 47 0 3.467056 -2.483203 -6.763462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401265 0.000000 3 C 2.422132 1.408337 0.000000 4 C 2.771494 2.426270 1.408403 0.000000 5 C 2.356449 2.771338 2.422005 1.401139 0.000000 6 N 1.367813 2.421381 2.811003 2.421431 1.367874 7 H 3.411876 2.171568 1.085744 2.171634 3.411760 8 H 1.084781 2.166466 3.413354 3.855892 3.325386 9 H 2.154928 1.084821 2.178506 3.420889 3.855609 10 H 3.855788 3.420858 2.178515 1.084842 2.154963 11 H 3.325318 3.855787 3.413356 2.166462 1.084838 12 Ag 3.120469 4.458544 5.006516 4.460263 3.122941 13 Ag 5.323216 6.717483 7.571440 7.230375 5.940192 14 Ag 5.815969 7.120900 7.624026 6.952158 5.614192 15 Ag 5.863002 7.156236 7.541970 6.741009 5.363964 16 Ag 8.490093 9.728293 10.145812 9.395735 8.118146 17 Ag 6.885732 7.935231 8.303527 7.686910 6.606349 6 7 8 9 10 6 N 0.000000 7 H 3.896745 0.000000 8 H 2.099943 4.321879 0.000000 9 H 3.392417 2.522815 2.491948 0.000000 10 H 3.392555 2.522798 4.939826 4.338148 0.000000 11 H 2.099876 4.321918 4.193240 4.939695 2.492162 12 Ag 2.196339 6.092111 3.120246 5.269607 5.272310 13 Ag 4.852050 8.637394 4.780158 7.257494 8.090956 14 Ag 4.942188 8.682281 5.654722 7.874179 7.599978 15 Ag 4.834487 8.605211 5.816594 7.987321 7.313054 16 Ag 7.613086 11.160581 8.332785 10.467609 9.909800 17 Ag 6.160433 9.228986 6.834087 8.624123 8.212424 11 12 13 14 15 11 H 0.000000 12 Ag 3.124334 0.000000 13 Ag 5.933998 2.842643 0.000000 14 Ag 5.279163 3.064679 2.938447 0.000000 15 Ag 4.884565 2.834110 2.750062 2.953478 0.000000 16 Ag 7.644637 5.866413 5.255801 2.818784 5.098618 17 Ag 6.324305 5.047031 5.458830 2.810825 5.652339 16 17 16 Ag 0.000000 17 Ag 2.710740 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2028402 0.0978477 0.0761219 Leave Link 202 at Sat May 24 11:03:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9123497383 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 11:03:20 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 11:03:38 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 11:03:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8820.98468521922 Leave Link 401 at Sat May 24 11:04:15 2008, MaxMem= 62914560 cpu: 35.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53240641583 DIIS: error= 3.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53240641583 IErMin= 1 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 2.14D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.99D-05 MaxDP=3.07D-03 OVMax= 3.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.99D-05 CP: 1.00D+00 E= -1122.53247202985 Delta-E= -0.000065614026 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247202985 IErMin= 2 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-01 0.107D+01 Coeff: -0.720D-01 0.107D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=4.34D-04 DE=-6.56D-05 OVMax= 4.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.04D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247277452 Delta-E= -0.000000744666 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247277452 IErMin= 3 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-01 0.333D+00 0.693D+00 Coeff: -0.258D-01 0.333D+00 0.693D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=8.00D-05 DE=-7.45D-07 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.10D+00 9.14D-01 E= -1122.53247279215 Delta-E= -0.000000017629 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247279215 IErMin= 3 ErrMin= 1.86D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.333D-01 0.454D+00 0.517D+00 Coeff: -0.429D-02 0.333D-01 0.454D+00 0.517D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=4.37D-05 DE=-1.76D-08 OVMax= 8.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.86D-07 CP: 1.00D+00 1.10D+00 9.33D-01 5.92D-01 E= -1122.53247282457 Delta-E= -0.000000032423 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247282457 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-03-0.218D-02 0.190D+00 0.262D+00 0.551D+00 Coeff: -0.775D-03-0.218D-02 0.190D+00 0.262D+00 0.551D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.01D-05 DE=-3.24D-08 OVMax= 1.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.10D+00 9.39D-01 6.21D-01 7.79D-01 E= -1122.53247282667 Delta-E= -0.000000002096 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247282667 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.731D-02 0.254D-01 0.537D-01 0.305D+00 0.623D+00 Coeff: 0.307D-03-0.731D-02 0.254D-01 0.537D-01 0.305D+00 0.623D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=3.00D-06 DE=-2.10D-09 OVMax= 4.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.43D-08 CP: 1.00D+00 1.10D+00 9.42D-01 6.20D-01 7.95D-01 CP: 7.42D-01 E= -1122.53247282796 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247282796 IErMin= 7 ErrMin= 6.78D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.444D-02 0.260D-02 0.156D-01 0.154D+00 0.394D+00 Coeff-Com: 0.437D+00 Coeff: 0.244D-03-0.444D-02 0.260D-02 0.156D-01 0.154D+00 0.394D+00 Coeff: 0.437D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=1.72D-06 DE=-1.29D-09 OVMax= 2.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.10D+00 9.43D-01 6.20D-01 8.03D-01 CP: 7.53D-01 7.01D-01 E= -1122.53247282646 Delta-E= 0.000000001496 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247282796 IErMin= 8 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-04-0.157D-02-0.215D-02 0.159D-02 0.473D-01 0.144D+00 Coeff-Com: 0.264D+00 0.547D+00 Coeff: 0.997D-04-0.157D-02-0.215D-02 0.159D-02 0.473D-01 0.144D+00 Coeff: 0.264D+00 0.547D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=3.77D-07 DE= 1.50D-09 OVMax= 6.10D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 9.47D-09 CP: 1.00D+00 1.10D+00 9.43D-01 6.21D-01 8.06D-01 CP: 7.54D-01 6.79D-01 7.09D-01 E= -1122.53247282704 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247282796 IErMin= 9 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.235D-03-0.128D-02-0.942D-03 0.455D-02 0.226D-01 Coeff-Com: 0.762D-01 0.268D+00 0.631D+00 Coeff: 0.199D-04-0.235D-03-0.128D-02-0.942D-03 0.455D-02 0.226D-01 Coeff: 0.762D-01 0.268D+00 0.631D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=1.04D-07 DE=-5.75D-10 OVMax= 1.55D-07 SCF Done: E(RB+HF-LYP) = -1122.53247283 A.U. after 9 cycles Convg = 0.3751D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056073540D+02 PE=-5.321814141062D+03 EE= 2.175563711143D+03 Leave Link 502 at Sat May 24 11:11:43 2008, MaxMem= 62914560 cpu: 446.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 11:12:10 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 11:12:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 11:14:50 2008, MaxMem= 62914560 cpu: 158.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58350458D+00 1.55880090D-01-1.92139336D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004641 0.000001807 -0.000007278 2 6 -0.000004821 0.000002935 0.000003800 3 6 -0.000004308 0.000000969 0.000000863 4 6 -0.000004493 -0.000000685 -0.000002473 5 6 0.000002965 -0.000002804 0.000005581 6 7 0.000001022 0.000003851 -0.000012955 7 1 -0.000006807 0.000000612 0.000001095 8 1 -0.000002489 0.000004043 -0.000001800 9 1 -0.000006489 0.000004314 -0.000002485 10 1 -0.000002212 -0.000003065 0.000003926 11 1 0.000001936 -0.000002039 0.000002437 12 47 0.000005361 -0.000005821 0.000012243 13 47 0.000008145 -0.000004257 -0.000007126 14 47 -0.000004241 0.000005098 -0.000004202 15 47 0.000009081 0.000009220 0.000003367 16 47 0.000005317 -0.000008945 -0.000004787 17 47 0.000006673 -0.000005233 0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012955 RMS 0.000005376 Leave Link 716 at Sat May 24 11:14:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011681 RMS 0.000002888 Search for a local minimum. Step number 82 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 80 82 81 Trust test=-9.38D-01 RLast= 5.54D-02 DXMaxT set to 6.25D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89759. Iteration 1 RMS(Cart)= 0.01038409 RMS(Int)= 0.00015950 Iteration 2 RMS(Cart)= 0.00014852 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64801 0.00001 0.00002 0.00000 0.00002 2.64803 R2 2.58479 0.00000 0.00002 0.00000 0.00002 2.58481 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66137 0.00000 0.00002 0.00000 0.00002 2.66139 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 -0.00002 0.00000 -0.00002 2.66148 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58491 0.00000 -0.00005 0.00000 -0.00005 2.58486 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15048 -0.00001 0.00014 0.00000 0.00014 4.15062 R13 5.37182 0.00000 -0.00050 0.00000 -0.00050 5.37132 R14 5.79140 0.00000 -0.00008 0.00000 -0.00008 5.79132 R15 5.55286 -0.00001 0.00097 0.00000 0.00097 5.55383 R16 5.19686 0.00000 -0.00001 0.00000 -0.00001 5.19685 R17 5.58126 0.00000 0.00081 0.00000 0.00081 5.58207 R18 5.32673 0.00000 0.00068 0.00000 0.00068 5.32741 R19 5.31169 0.00000 -0.00002 0.00000 -0.00001 5.31168 R20 9.63499 0.00001 0.01738 0.00000 0.01739 9.65238 R21 5.12256 0.00001 -0.00040 0.00000 -0.00041 5.12215 A1 2.12846 0.00000 -0.00002 0.00000 -0.00002 2.12844 A2 2.10706 0.00000 -0.00001 0.00000 -0.00001 2.10705 A3 2.04766 0.00000 0.00003 0.00000 0.00003 2.04770 A4 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A5 2.08803 0.00000 0.00002 0.00000 0.00002 2.08805 A6 2.11639 0.00000 -0.00002 0.00000 -0.00002 2.11638 A7 2.07594 0.00000 0.00001 0.00000 0.00001 2.07595 A8 2.10362 0.00000 0.00000 0.00000 0.00000 2.10361 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07865 0.00000 -0.00001 0.00000 -0.00001 2.07864 A11 2.11628 0.00000 0.00001 0.00000 0.00001 2.11630 A12 2.08825 0.00000 0.00000 0.00000 0.00000 2.08824 A13 2.12862 0.00000 0.00002 0.00000 0.00002 2.12864 A14 2.10716 0.00000 -0.00001 0.00000 -0.00001 2.10715 A15 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 A16 2.07594 0.00000 0.00001 0.00000 0.00001 2.07595 A17 2.10178 0.00000 -0.00017 0.00000 -0.00017 2.10161 A18 2.10470 0.00000 0.00015 0.00000 0.00014 2.10484 A19 2.59045 0.00000 0.00056 0.00000 0.00056 2.59101 A20 2.43158 0.00000 -0.00025 0.00000 -0.00025 2.43133 A21 1.06236 0.00000 0.00015 0.00000 0.00016 1.06251 A22 0.98004 0.00000 0.00002 0.00000 0.00003 0.98007 A23 2.06549 -0.00001 -0.00226 0.00000 -0.00228 2.06321 A24 2.30049 0.00000 -0.00798 0.00000 -0.00798 2.29251 A25 2.74663 -0.00001 -0.01157 0.00000 -0.01157 2.73506 A26 1.35753 0.00000 -0.00633 0.00000 -0.00633 1.35120 A27 1.52031 0.00000 -0.00581 0.00000 -0.00581 1.51449 A28 3.76884 0.00000 -0.01150 0.00000 -0.01150 3.75734 A29 3.72644 0.00000 -0.00382 0.00000 -0.00380 3.72264 A30 3.02870 -0.00001 0.00514 0.00000 0.00516 3.03387 A31 3.44485 -0.00001 -0.02887 0.00000 -0.02886 3.41600 D1 0.00053 0.00000 -0.00005 0.00000 -0.00005 0.00048 D2 3.13914 0.00000 -0.00003 0.00000 -0.00003 3.13910 D3 -3.13806 0.00000 -0.00007 0.00000 -0.00007 -3.13812 D4 0.00055 0.00000 -0.00005 0.00000 -0.00005 0.00050 D5 0.00014 0.00000 0.00004 0.00000 0.00004 0.00019 D6 -3.09943 0.00000 0.00029 0.00000 0.00029 -3.09914 D7 3.13883 0.00000 0.00006 0.00000 0.00006 3.13888 D8 0.03925 0.00000 0.00030 0.00000 0.00030 0.03955 D9 -0.00093 0.00000 0.00002 0.00000 0.00002 -0.00091 D10 3.13874 0.00000 0.00001 0.00000 0.00001 3.13875 D11 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D12 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D13 0.00068 0.00000 0.00002 0.00000 0.00002 0.00069 D14 3.13914 0.00000 0.00001 0.00000 0.00001 3.13914 D15 -3.13899 0.00000 0.00002 0.00000 0.00002 -3.13897 D16 -0.00053 0.00000 0.00001 0.00000 0.00001 -0.00052 D17 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D18 3.13798 0.00000 -0.00004 0.00000 -0.00004 3.13794 D19 -3.13852 0.00000 -0.00001 0.00000 -0.00001 -3.13853 D20 -0.00053 0.00000 -0.00003 0.00000 -0.00003 -0.00056 D21 -0.00041 0.00000 -0.00001 0.00000 -0.00001 -0.00041 D22 3.09909 0.00000 -0.00026 0.00000 -0.00026 3.09884 D23 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D24 -0.03901 0.00000 -0.00024 0.00000 -0.00024 -0.03925 D25 0.14645 0.00000 0.00722 0.00000 0.00722 0.15367 D26 -1.84308 0.00000 0.00597 0.00000 0.00597 -1.83712 D27 -2.95242 0.00000 0.00747 0.00000 0.00747 -2.94495 D28 1.34122 0.00000 0.00622 0.00000 0.00622 1.34744 D29 2.65654 0.00000 -0.00046 0.00000 -0.00045 2.65609 D30 -2.53916 0.00000 0.00093 0.00000 0.00093 -2.53822 D31 0.15367 0.00000 -0.01214 0.00000 -0.01214 0.14153 D32 1.70599 0.00000 0.00109 0.00000 0.00109 1.70708 D33 -1.29686 0.00000 -0.02351 0.00000 -0.02352 -1.32038 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.053568 0.001800 NO RMS Displacement 0.010414 0.001200 NO Predicted change in Energy=-7.541765D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 11:14:53 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451340 -0.470700 -0.913944 2 6 0 0.681544 -0.707799 0.447806 3 6 0 1.842729 -0.183233 1.047737 4 6 0 2.739207 0.563926 0.259286 5 6 0 2.449939 0.764184 -1.096963 6 7 0 1.321765 0.255389 -1.679513 7 1 0 2.042720 -0.350618 2.101696 8 1 0 -0.435994 -0.859572 -1.401966 9 1 0 -0.035255 -1.286993 1.020143 10 1 0 3.643683 0.987083 0.683247 11 1 0 3.120231 1.338239 -1.727873 12 47 0 0.871949 0.663769 -3.790230 13 47 0 -0.992361 0.561646 -5.933369 14 47 0 1.755081 -0.261130 -6.575303 15 47 0 0.949486 2.508950 -5.940302 16 47 0 2.940729 -1.058978 -9.005373 17 47 0 3.483909 -2.470042 -6.755751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401276 0.000000 3 C 2.422147 1.408345 0.000000 4 C 2.771508 2.426273 1.408395 0.000000 5 C 2.356444 2.771329 2.421992 1.401140 0.000000 6 N 1.367823 2.421384 2.810994 2.421422 1.367850 7 H 3.411890 2.171573 1.085745 2.171626 3.411749 8 H 1.084780 2.166468 3.413364 3.855906 3.325390 9 H 2.154948 1.084821 2.178502 3.420884 3.855600 10 H 3.855802 3.420866 2.178516 1.084842 2.154961 11 H 3.325314 3.855780 3.413341 2.166458 1.084840 12 Ag 3.120409 4.458520 5.006571 4.460404 3.123111 13 Ag 5.323968 6.718098 7.571553 7.230047 5.939804 14 Ag 5.813316 7.118711 7.623942 6.954195 5.616610 15 Ag 5.864361 7.157317 7.541779 6.739519 5.362229 16 Ag 8.486127 9.725731 10.150742 9.407888 8.130667 17 Ag 6.878994 7.927798 8.295625 7.679212 6.599333 6 7 8 9 10 6 N 0.000000 7 H 3.896738 0.000000 8 H 2.099973 4.321886 0.000000 9 H 3.392431 2.522803 2.491965 0.000000 10 H 3.392539 2.522801 4.939840 4.338146 0.000000 11 H 2.099853 4.321905 4.193247 4.939688 2.492150 12 Ag 2.196414 6.092165 3.120110 5.269552 5.272480 13 Ag 4.852243 8.637488 4.781529 7.258433 8.090334 14 Ag 4.941995 8.682226 5.649988 7.870737 7.603381 15 Ag 4.834403 8.605000 5.819192 7.989161 7.310689 16 Ag 7.616878 11.165804 8.321889 10.460375 9.927229 17 Ag 6.153945 9.220811 6.828051 8.616766 8.204629 11 12 13 14 15 11 H 0.000000 12 Ag 3.124580 0.000000 13 Ag 5.933187 2.842380 0.000000 14 Ag 5.283862 3.064636 2.938959 0.000000 15 Ag 4.881317 2.834346 2.750056 2.953905 0.000000 16 Ag 7.664260 5.869023 5.247174 2.819143 5.107820 17 Ag 6.317818 5.043553 5.468495 2.810818 5.646116 16 17 16 Ag 0.000000 17 Ag 2.710525 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2028642 0.0979056 0.0760764 Leave Link 202 at Sat May 24 11:14:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9013030820 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 11:14:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 11:15:14 2008, MaxMem= 62914560 cpu: 17.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 11:15:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 8821.02419641313 Leave Link 401 at Sat May 24 11:15:51 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53241956585 DIIS: error= 3.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53241956585 IErMin= 1 ErrMin= 3.33D-04 ErrMax= 3.33D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.97D-05 MaxDP=2.76D-03 OVMax= 3.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.97D-05 CP: 1.00D+00 E= -1122.53247250351 Delta-E= -0.000052937662 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247250351 IErMin= 2 ErrMin= 5.16D-05 ErrMax= 5.16D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-01 0.107D+01 Coeff: -0.721D-01 0.107D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=3.84D-04 DE=-5.29D-05 OVMax= 3.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.12D-06 CP: 1.00D+00 1.09D+00 E= -1122.53247310495 Delta-E= -0.000000601444 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247310495 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.327D+00 0.699D+00 Coeff: -0.254D-01 0.327D+00 0.699D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=7.35D-05 DE=-6.01D-07 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.10D+00 9.16D-01 E= -1122.53247311762 Delta-E= -0.000000012668 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247311762 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.317D-01 0.459D+00 0.513D+00 Coeff: -0.418D-02 0.317D-01 0.459D+00 0.513D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=3.85D-05 DE=-1.27D-08 OVMax= 7.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.10D+00 9.34D-01 5.88D-01 E= -1122.53247314458 Delta-E= -0.000000026957 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247314458 IErMin= 5 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 6.60D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03-0.318D-02 0.177D+00 0.242D+00 0.584D+00 Coeff: -0.645D-03-0.318D-02 0.177D+00 0.242D+00 0.584D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=9.47D-06 DE=-2.70D-08 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.10D+00 9.40D-01 6.17D-01 7.84D-01 E= -1122.53247314520 Delta-E= -0.000000000625 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247314520 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.735D-02 0.185D-01 0.451D-01 0.320D+00 0.623D+00 Coeff: 0.343D-03-0.735D-02 0.185D-01 0.451D-01 0.320D+00 0.623D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.21D-08 MaxDP=3.00D-06 DE=-6.25D-10 OVMax= 5.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.10D+00 9.43D-01 6.15D-01 8.00D-01 CP: 7.44D-01 E= -1122.53247314420 Delta-E= 0.000000001002 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1122.53247314520 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.303D-02-0.124D-02 0.667D-02 0.109D+00 0.277D+00 Coeff-Com: 0.611D+00 Coeff: 0.179D-03-0.303D-02-0.124D-02 0.667D-02 0.109D+00 0.277D+00 Coeff: 0.611D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=5.55D-07 DE= 1.00D-09 OVMax= 1.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.10D+00 9.43D-01 6.16D-01 8.11D-01 CP: 7.45D-01 7.22D-01 E= -1122.53247314487 Delta-E= -0.000000000663 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1122.53247314520 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 4.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-04-0.119D-02-0.211D-02 0.560D-03 0.380D-01 0.112D+00 Coeff-Com: 0.361D+00 0.492D+00 Coeff: 0.778D-04-0.119D-02-0.211D-02 0.560D-03 0.380D-01 0.112D+00 Coeff: 0.361D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=3.27D-07 DE=-6.63D-10 OVMax= 4.83D-07 SCF Done: E(RB+HF-LYP) = -1122.53247314 A.U. after 8 cycles Convg = 0.7202D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056521065D+02 PE=-5.321792378902D+03 EE= 2.175552950569D+03 Leave Link 502 at Sat May 24 11:22:33 2008, MaxMem= 62914560 cpu: 400.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 11:23:00 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 11:23:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 11:25:41 2008, MaxMem= 62914560 cpu: 159.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58513973D+00 1.59765903D-01-1.92133878D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005232 0.000002593 0.000009265 2 6 -0.000001307 0.000003537 -0.000002186 3 6 -0.000010235 -0.000001277 0.000003029 4 6 -0.000001983 0.000000080 -0.000003847 5 6 0.000016033 0.000007718 0.000001548 6 7 -0.000027588 -0.000005922 -0.000024525 7 1 -0.000007136 0.000000265 0.000000822 8 1 -0.000002327 0.000005641 -0.000004757 9 1 -0.000007709 0.000003847 -0.000003684 10 1 -0.000002962 -0.000002850 0.000004922 11 1 0.000001683 -0.000001519 0.000003117 12 47 0.000015064 -0.000002797 0.000017046 13 47 0.000013563 -0.000009235 -0.000005391 14 47 -0.000013059 0.000012368 -0.000004916 15 47 0.000015892 -0.000009166 -0.000004945 16 47 0.000002496 -0.000001740 0.000013485 17 47 0.000004342 -0.000001544 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027588 RMS 0.000008846 Leave Link 716 at Sat May 24 11:25:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019941 RMS 0.000004100 Search for a local minimum. Step number 83 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 80 82 81 83 Eigenvalues --- 0.00018 0.00044 0.00150 0.00262 0.00348 Eigenvalues --- 0.00551 0.00685 0.00902 0.01258 0.01907 Eigenvalues --- 0.01997 0.02008 0.02029 0.02037 0.02073 Eigenvalues --- 0.02129 0.02153 0.02445 0.02734 0.02836 Eigenvalues --- 0.03953 0.04992 0.06631 0.09143 0.11827 Eigenvalues --- 0.15939 0.15989 0.16011 0.16032 0.16422 Eigenvalues --- 0.20034 0.22083 0.22743 0.24886 0.35285 Eigenvalues --- 0.35402 0.35406 0.35417 0.35424 0.41948 Eigenvalues --- 0.42616 0.44484 0.45754 0.50976 0.52367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.19726263D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00190461 RMS(Int)= 0.00002503 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00000 0.00000 -0.00002 -0.00002 2.64800 R2 2.58481 0.00000 0.00000 -0.00002 -0.00002 2.58479 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66139 0.00000 0.00000 -0.00002 -0.00002 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66148 0.00000 0.00000 0.00002 0.00002 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64777 0.00000 0.00000 0.00001 0.00001 2.64778 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58486 0.00001 0.00000 0.00004 0.00004 2.58490 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15062 -0.00002 0.00000 -0.00014 -0.00014 4.15048 R13 5.37132 0.00000 0.00000 -0.00005 -0.00007 5.37125 R14 5.79132 0.00000 0.00000 0.00024 0.00025 5.79158 R15 5.55383 -0.00001 0.00000 -0.00065 -0.00064 5.55318 R16 5.19685 0.00001 0.00000 0.00027 0.00028 5.19713 R17 5.58207 -0.00001 0.00000 -0.00124 -0.00125 5.58082 R18 5.32741 -0.00001 0.00000 -0.00033 -0.00034 5.32707 R19 5.31168 0.00000 0.00000 0.00012 0.00012 5.31179 R20 9.65238 0.00000 0.00000 -0.00167 -0.00167 9.65072 R21 5.12215 0.00000 0.00000 -0.00018 -0.00017 5.12198 A1 2.12844 0.00000 0.00000 0.00003 0.00003 2.12847 A2 2.10705 0.00000 0.00000 0.00001 0.00001 2.10705 A3 2.04770 0.00000 0.00000 -0.00004 -0.00004 2.04766 A4 2.07876 0.00000 0.00000 -0.00001 -0.00001 2.07875 A5 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A6 2.11638 0.00000 0.00000 0.00002 0.00002 2.11640 A7 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A8 2.10361 0.00000 0.00000 0.00000 -0.00001 2.10361 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07864 0.00000 0.00000 0.00001 0.00002 2.07866 A11 2.11630 0.00000 0.00000 -0.00003 -0.00003 2.11627 A12 2.08824 0.00000 0.00000 0.00001 0.00001 2.08826 A13 2.12864 0.00000 0.00000 -0.00003 -0.00003 2.12860 A14 2.10715 0.00000 0.00000 0.00001 0.00002 2.10717 A15 2.04739 0.00000 0.00000 0.00002 0.00002 2.04741 A16 2.07595 0.00000 0.00000 0.00000 0.00000 2.07594 A17 2.10161 0.00001 0.00000 0.00005 0.00003 2.10164 A18 2.10484 -0.00001 0.00000 -0.00004 -0.00002 2.10482 A19 2.59101 0.00000 0.00000 -0.00049 -0.00051 2.59050 A20 2.43133 0.00000 0.00000 0.00060 0.00062 2.43195 A21 1.06251 0.00000 0.00000 0.00006 0.00006 1.06258 A22 0.98007 0.00000 0.00000 0.00016 0.00016 0.98023 A23 2.06321 0.00000 0.00000 -0.00001 -0.00002 2.06319 A24 2.29251 0.00000 0.00000 -0.00029 -0.00027 2.29224 A25 2.73506 0.00000 0.00000 -0.00081 -0.00082 2.73424 A26 1.35120 0.00000 0.00000 -0.00004 -0.00003 1.35117 A27 1.51449 0.00000 0.00000 -0.00010 -0.00010 1.51439 A28 3.75734 0.00000 0.00000 -0.00069 -0.00068 3.75666 A29 3.72264 0.00000 0.00000 0.00234 0.00212 3.72475 A30 3.03387 0.00000 0.00000 0.00024 0.00023 3.03410 A31 3.41600 0.00000 0.00000 -0.00026 -0.00027 3.41573 D1 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -3.13812 0.00000 0.00000 0.00003 0.00003 -3.13809 D4 0.00050 0.00000 0.00000 0.00002 0.00002 0.00052 D5 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D6 -3.09914 0.00000 0.00000 -0.00024 -0.00024 -3.09938 D7 3.13888 0.00000 0.00000 -0.00004 -0.00004 3.13884 D8 0.03955 0.00000 0.00000 -0.00025 -0.00025 0.03930 D9 -0.00091 0.00000 0.00000 0.00000 0.00001 -0.00090 D10 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D11 -3.13948 0.00000 0.00000 0.00002 0.00002 -3.13946 D12 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D13 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00068 D14 3.13914 0.00000 0.00000 -0.00001 -0.00001 3.13913 D15 -3.13897 0.00000 0.00000 -0.00002 -0.00002 -3.13898 D16 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D17 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D18 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D19 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D20 -0.00056 0.00000 0.00000 -0.00001 -0.00001 -0.00057 D21 -0.00041 0.00000 0.00000 0.00002 0.00002 -0.00040 D22 3.09884 0.00000 0.00000 0.00023 0.00023 3.09906 D23 -3.13850 0.00000 0.00000 0.00003 0.00003 -3.13847 D24 -0.03925 0.00000 0.00000 0.00024 0.00024 -0.03902 D25 0.15367 0.00000 0.00000 -0.00171 -0.00171 0.15196 D26 -1.83712 0.00000 0.00000 -0.00169 -0.00169 -1.83881 D27 -2.94495 0.00000 0.00000 -0.00192 -0.00193 -2.94688 D28 1.34744 0.00000 0.00000 -0.00190 -0.00191 1.34553 D29 2.65609 0.00000 0.00000 -0.00024 -0.00025 2.65584 D30 -2.53822 0.00000 0.00000 -0.00038 -0.00039 -2.53862 D31 0.14153 0.00000 0.00000 -0.00138 -0.00140 0.14014 D32 1.70708 0.00000 0.00000 0.00038 0.00038 1.70746 D33 -1.32038 0.00000 0.00000 -0.00103 -0.00102 -1.32140 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007489 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-3.150950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 24 11:25:46 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450454 -0.469525 -0.913289 2 6 0 0.680614 -0.706380 0.448499 3 6 0 1.842557 -0.183029 1.047992 4 6 0 2.739817 0.562715 0.259067 5 6 0 2.450559 0.762797 -1.097216 6 7 0 1.321621 0.255149 -1.679337 7 1 0 2.042542 -0.350253 2.101977 8 1 0 -0.437470 -0.857451 -1.400993 9 1 0 -0.036816 -1.284444 1.021187 10 1 0 3.644887 0.984911 0.682717 11 1 0 3.121437 1.335775 -1.728479 12 47 0 0.872149 0.662875 -3.790176 13 47 0 -0.992514 0.558784 -5.932864 14 47 0 1.755243 -0.260970 -6.575758 15 47 0 0.947763 2.507855 -5.940749 16 47 0 2.939986 -1.057762 -9.006406 17 47 0 3.487873 -2.466926 -6.756846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401264 0.000000 3 C 2.422118 1.408332 0.000000 4 C 2.771484 2.426273 1.408407 0.000000 5 C 2.356452 2.771357 2.422018 1.401145 0.000000 6 N 1.367813 2.421386 2.810996 2.421423 1.367871 7 H 3.411862 2.171558 1.085745 2.171640 3.411774 8 H 1.084781 2.166461 3.413341 3.855882 3.325387 9 H 2.154930 1.084821 2.178504 3.420894 3.855628 10 H 3.855778 3.420853 2.178509 1.084841 2.154975 11 H 3.325326 3.855807 3.413370 2.166471 1.084838 12 Ag 3.120358 4.458464 5.006507 4.460334 3.123042 13 Ag 5.323129 6.717275 7.571015 7.229822 5.939685 14 Ag 5.814596 7.119930 7.624649 6.954329 5.616582 15 Ag 5.864082 7.157175 7.542149 6.740382 5.363155 16 Ag 8.487776 9.727459 10.151869 9.408242 8.130760 17 Ag 6.882055 7.930777 8.296912 7.678630 6.598374 6 7 8 9 10 6 N 0.000000 7 H 3.896739 0.000000 8 H 2.099942 4.321864 0.000000 9 H 3.392422 2.522806 2.491947 0.000000 10 H 3.392553 2.522791 4.939816 4.338141 0.000000 11 H 2.099882 4.321933 4.193246 4.939715 2.492182 12 Ag 2.196339 6.092103 3.120046 5.269486 5.272433 13 Ag 4.851794 8.636931 4.780340 7.257387 8.090302 14 Ag 4.942606 8.682950 5.651724 7.872265 7.603186 15 Ag 4.834675 8.605392 5.818380 7.988710 7.311917 16 Ag 7.617663 11.167012 8.324041 10.462570 9.927160 17 Ag 6.154953 9.222150 6.832561 8.620876 8.202862 11 12 13 14 15 11 H 0.000000 12 Ag 3.124529 0.000000 13 Ag 5.933394 2.842344 0.000000 14 Ag 5.283200 3.064770 2.938618 0.000000 15 Ag 4.882811 2.834543 2.750203 2.953244 0.000000 16 Ag 7.663561 5.869038 5.246374 2.818961 5.106939 17 Ag 6.315005 5.043689 5.468796 2.810879 5.645052 16 17 16 Ag 0.000000 17 Ag 2.710433 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029414 0.0978918 0.0760737 Leave Link 202 at Sat May 24 11:25:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 11:25:49 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 11:26:12 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 11:26:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 11:26:14 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53246970824 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53246970824 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=3.94D-04 OVMax= 6.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1122.53247316293 Delta-E= -0.000003454687 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53247316293 IErMin= 2 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-01 0.109D+01 Coeff: -0.950D-01 0.109D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=4.64D-05 DE=-3.45D-06 OVMax= 7.98D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.10D+00 E= -1122.53247321426 Delta-E= -0.000000051326 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53247321426 IErMin= 3 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-01 0.323D+00 0.708D+00 Coeff: -0.316D-01 0.323D+00 0.708D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.92D-07 MaxDP=2.50D-05 DE=-5.13D-08 OVMax= 4.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.59D-07 CP: 1.00D+00 1.10D+00 7.83D-01 E= -1122.53247321608 Delta-E= -0.000000001824 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53247321608 IErMin= 4 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.602D-01 0.441D+00 0.506D+00 Coeff: -0.731D-02 0.602D-01 0.441D+00 0.506D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.02D-05 DE=-1.82D-09 OVMax= 1.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.10D+00 8.33D-01 6.34D-01 E= -1122.53247321721 Delta-E= -0.000000001130 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53247321721 IErMin= 5 ErrMin= 5.97D-07 ErrMax= 5.97D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.114D-02 0.145D+00 0.209D+00 0.647D+00 Coeff: -0.861D-03 0.114D-02 0.145D+00 0.209D+00 0.647D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=2.50D-06 DE=-1.13D-09 OVMax= 3.76D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.10D+00 8.47D-01 6.30D-01 8.00D-01 E= -1122.53247321761 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53247321761 IErMin= 5 ErrMin= 5.97D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.856D-02 0.301D-01 0.652D-01 0.439D+00 0.474D+00 Coeff: 0.506D-03-0.856D-02 0.301D-01 0.652D-01 0.439D+00 0.474D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=1.34D-06 DE=-3.95D-10 OVMax= 2.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.10D+00 8.50D-01 6.31D-01 8.32D-01 CP: 6.54D-01 E= -1122.53247321822 Delta-E= -0.000000000616 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53247321822 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.530D-02-0.117D-02 0.138D-01 0.177D+00 0.285D+00 Coeff-Com: 0.530D+00 Coeff: 0.408D-03-0.530D-02-0.117D-02 0.138D-01 0.177D+00 0.285D+00 Coeff: 0.530D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.09D-07 DE=-6.16D-10 OVMax= 5.39D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 1.10D+00 8.49D-01 6.37D-01 8.42D-01 CP: 6.44D-01 6.32D-01 E= -1122.53247321668 Delta-E= 0.000000001545 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1122.53247321822 IErMin= 8 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.252D-02-0.238D-02 0.446D-02 0.755D-01 0.135D+00 Coeff-Com: 0.299D+00 0.492D+00 Coeff: 0.203D-03-0.252D-02-0.238D-02 0.446D-02 0.755D-01 0.135D+00 Coeff: 0.299D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=8.68D-08 DE= 1.55D-09 OVMax= 1.97D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-09 CP: 1.00D+00 1.10D+00 8.49D-01 6.38D-01 8.43D-01 CP: 6.42D-01 6.13D-01 7.41D-01 E= -1122.53247321782 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1122.53247321822 IErMin= 9 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 9.25D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-04-0.458D-03-0.927D-03 0.213D-03 0.109D-01 0.236D-01 Coeff-Com: 0.674D-01 0.247D+00 0.652D+00 Coeff: 0.403D-04-0.458D-03-0.927D-03 0.213D-03 0.109D-01 0.236D-01 Coeff: 0.674D-01 0.247D+00 0.652D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.60D-10 MaxDP=2.54D-08 DE=-1.14D-09 OVMax= 6.26D-08 SCF Done: E(RB+HF-LYP) = -1122.53247322 A.U. after 9 cycles Convg = 0.8598D-09 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056088695D+02 PE=-5.321823812163D+03 EE= 2.175568315153D+03 Leave Link 502 at Sat May 24 11:33:28 2008, MaxMem= 62914560 cpu: 431.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat May 24 11:33:55 2008, MaxMem= 62914560 cpu: 26.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 11:33:57 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat May 24 11:36:37 2008, MaxMem= 62914560 cpu: 159.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58546910D+00 1.59562175D-01-1.92139241D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006653 0.000000751 -0.000007048 2 6 -0.000005640 0.000002622 0.000002139 3 6 -0.000000489 0.000004079 0.000001740 4 6 -0.000005407 -0.000001900 -0.000003782 5 6 0.000002052 -0.000003277 0.000012025 6 7 -0.000000230 0.000001640 -0.000014149 7 1 -0.000005734 0.000001425 0.000000708 8 1 -0.000002206 0.000003046 -0.000002157 9 1 -0.000006205 0.000003663 -0.000002649 10 1 -0.000001634 -0.000001652 0.000003434 11 1 0.000001409 -0.000001803 0.000002165 12 47 0.000006868 0.000005767 0.000003182 13 47 0.000010847 -0.000001182 -0.000006112 14 47 -0.000003246 -0.000000421 -0.000001193 15 47 0.000006620 -0.000006567 0.000005433 16 47 0.000006031 -0.000003308 0.000002718 17 47 0.000003618 -0.000002885 0.000003548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014149 RMS 0.000004793 Leave Link 716 at Sat May 24 11:36:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011664 RMS 0.000003341 Search for a local minimum. Step number 84 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 40 42 43 44 45 46 47 49 50 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 76 78 79 80 82 81 83 84 Trust test= 2.32D+00 RLast= 5.32D-03 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00016 0.00034 0.00161 0.00242 0.00368 Eigenvalues --- 0.00598 0.00742 0.00883 0.01250 0.01752 Eigenvalues --- 0.01918 0.02005 0.02019 0.02036 0.02072 Eigenvalues --- 0.02124 0.02148 0.02446 0.02731 0.02818 Eigenvalues --- 0.03957 0.04995 0.06529 0.08968 0.11666 Eigenvalues --- 0.15938 0.15987 0.16011 0.16034 0.16421 Eigenvalues --- 0.20134 0.22086 0.23495 0.24913 0.35285 Eigenvalues --- 0.35402 0.35406 0.35417 0.35425 0.41956 Eigenvalues --- 0.43839 0.44510 0.45768 0.50909 0.52360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.01376. Iteration 1 RMS(Cart)= 0.00047840 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00001 0.00000 0.00001 0.00001 2.64801 R2 2.58479 0.00000 0.00000 0.00000 0.00000 2.58479 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66136 0.00000 0.00000 0.00000 0.00000 2.66136 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64778 -0.00001 0.00000 -0.00001 -0.00001 2.64777 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R10 2.58490 0.00000 0.00000 0.00000 0.00000 2.58491 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15048 -0.00001 0.00000 -0.00005 -0.00005 4.15043 R13 5.37125 0.00000 0.00000 0.00009 0.00009 5.37135 R14 5.79158 0.00000 0.00000 0.00002 0.00002 5.79159 R15 5.55318 -0.00001 -0.00001 -0.00026 -0.00027 5.55291 R16 5.19713 0.00000 0.00000 0.00000 0.00000 5.19713 R17 5.58082 -0.00001 -0.00002 0.00001 -0.00001 5.58081 R18 5.32707 -0.00001 0.00000 0.00001 0.00000 5.32707 R19 5.31179 0.00000 0.00000 -0.00003 -0.00003 5.31177 R20 9.65072 0.00001 -0.00002 0.00004 0.00002 9.65074 R21 5.12198 0.00000 0.00000 -0.00005 -0.00005 5.12193 A1 2.12847 0.00000 0.00000 -0.00001 -0.00001 2.12847 A2 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A3 2.04766 0.00000 0.00000 0.00001 0.00000 2.04766 A4 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A5 2.08804 0.00000 0.00000 0.00000 0.00000 2.08803 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A7 2.07595 0.00000 0.00000 0.00000 0.00000 2.07594 A8 2.10361 0.00000 0.00000 0.00001 0.00001 2.10361 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A11 2.11627 0.00000 0.00000 0.00000 0.00000 2.11627 A12 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A13 2.12860 0.00000 0.00000 0.00001 0.00001 2.12861 A14 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A15 2.04741 0.00000 0.00000 -0.00001 -0.00001 2.04740 A16 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A17 2.10164 0.00000 0.00000 0.00002 0.00002 2.10167 A18 2.10482 0.00000 0.00000 -0.00002 -0.00002 2.10480 A19 2.59050 0.00000 -0.00001 0.00018 0.00017 2.59067 A20 2.43195 0.00000 0.00001 -0.00002 -0.00002 2.43194 A21 1.06258 -0.00001 0.00000 -0.00004 -0.00004 1.06253 A22 0.98023 -0.00001 0.00000 -0.00003 -0.00003 0.98020 A23 2.06319 0.00000 0.00000 -0.00006 -0.00006 2.06312 A24 2.29224 0.00000 0.00000 0.00018 0.00017 2.29241 A25 2.73424 0.00000 -0.00001 0.00011 0.00009 2.73434 A26 1.35117 0.00000 0.00000 0.00003 0.00002 1.35119 A27 1.51439 0.00000 0.00000 0.00002 0.00002 1.51441 A28 3.75666 0.00000 -0.00001 0.00019 0.00018 3.75685 A29 3.72475 0.00000 0.00003 0.00020 0.00025 3.72500 A30 3.03410 0.00000 0.00000 -0.00020 -0.00019 3.03391 A31 3.41573 0.00001 0.00000 0.00031 0.00031 3.41603 D1 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D2 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D4 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D5 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D6 -3.09938 0.00000 0.00000 0.00001 0.00001 -3.09937 D7 3.13884 0.00000 0.00000 -0.00001 -0.00001 3.13883 D8 0.03930 0.00000 0.00000 0.00001 0.00000 0.03930 D9 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D10 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D11 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13947 D12 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D13 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D14 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D15 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D16 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D17 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D18 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13792 D19 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D20 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D21 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D22 3.09906 0.00000 0.00000 -0.00001 0.00000 3.09906 D23 -3.13847 0.00000 0.00000 0.00001 0.00001 -3.13847 D24 -0.03902 0.00000 0.00000 0.00000 0.00000 -0.03901 D25 0.15196 0.00000 -0.00002 -0.00055 -0.00057 0.15139 D26 -1.83881 0.00000 -0.00002 -0.00067 -0.00069 -1.83950 D27 -2.94688 0.00000 -0.00003 -0.00054 -0.00056 -2.94744 D28 1.34553 0.00000 -0.00003 -0.00066 -0.00068 1.34485 D29 2.65584 0.00000 0.00000 -0.00003 -0.00004 2.65580 D30 -2.53862 0.00000 -0.00001 0.00023 0.00022 -2.53840 D31 0.14014 0.00000 -0.00002 0.00039 0.00037 0.14050 D32 1.70746 0.00000 0.00001 -0.00004 -0.00003 1.70743 D33 -1.32140 -0.00001 -0.00001 0.00032 0.00030 -1.32109 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-3.881228D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4013 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3678 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0857 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3679 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,12) 2.1963 -DE/DX = 0.0 ! ! R13 R(12,13) 2.8423 -DE/DX = 0.0 ! ! R14 R(12,14) 3.0648 -DE/DX = 0.0 ! ! R15 R(13,14) 2.9386 -DE/DX = 0.0 ! ! R16 R(13,15) 2.7502 -DE/DX = 0.0 ! ! R17 R(14,15) 2.9532 -DE/DX = 0.0 ! ! R18 R(14,16) 2.819 -DE/DX = 0.0 ! ! R19 R(14,17) 2.8109 -DE/DX = 0.0 ! ! R20 R(15,16) 5.1069 -DE/DX = 0.0 ! ! R21 R(16,17) 2.7104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9524 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7251 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3222 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1034 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6357 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.2607 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.943 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5278 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5291 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0983 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.2532 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.6482 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9601 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.7318 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.3079 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9428 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4152 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.5975 -DE/DX = 0.0 ! ! A19 A(6,12,13) 148.4249 -DE/DX = 0.0 ! ! A20 A(6,12,14) 139.3406 -DE/DX = 0.0 ! ! A21 A(12,13,15) 60.8811 -DE/DX = 0.0 ! ! A22 A(12,14,15) 56.1628 -DE/DX = 0.0 ! ! A23 A(12,14,17) 118.212 -DE/DX = 0.0 ! ! A24 A(13,14,16) 131.3355 -DE/DX = 0.0 ! ! A25 A(15,14,17) 156.6606 -DE/DX = 0.0 ! ! A26 A(13,15,16) 77.4161 -DE/DX = 0.0 ! ! A27 A(15,16,17) 86.7683 -DE/DX = 0.0 ! ! A28 L(13,14,17,-3,-1) 215.241 -DE/DX = 0.0 ! ! A29 L(13,14,17,-1,-2) 213.4125 -DE/DX = 0.0 ! ! A30 L(12,14,16,6,-1) 173.841 -DE/DX = 0.0 ! ! A31 L(12,14,16,6,-2) 195.7066 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0285 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8576 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.7993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0298 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0089 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.5815 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8423 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 2.2519 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0517 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.8375 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.878 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0113 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0387 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.859 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.8505 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0303 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.7904 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.8246 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0327 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0227 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 177.5632 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.8213 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -2.2354 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 8.7067 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -105.3563 -DE/DX = 0.0 ! ! D27 D(5,6,12,13) -168.8436 -DE/DX = 0.0 ! ! D28 D(5,6,12,14) 77.0935 -DE/DX = 0.0 ! ! D29 D(6,12,13,15) 152.1683 -DE/DX = 0.0 ! ! D30 D(6,12,14,15) -145.4521 -DE/DX = 0.0 ! ! D31 D(6,12,14,17) 8.0291 -DE/DX = 0.0 ! ! D32 D(12,13,15,16) 97.8301 -DE/DX = 0.0 ! ! D33 D(13,15,16,17) -75.7106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 0.177 Angstoms. Leave Link 103 at Sat May 24 11:36:42 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450454 -0.469525 -0.913289 2 6 0 0.680614 -0.706380 0.448499 3 6 0 1.842557 -0.183029 1.047992 4 6 0 2.739817 0.562715 0.259067 5 6 0 2.450559 0.762797 -1.097216 6 7 0 1.321621 0.255149 -1.679337 7 1 0 2.042542 -0.350253 2.101977 8 1 0 -0.437470 -0.857451 -1.400993 9 1 0 -0.036816 -1.284444 1.021187 10 1 0 3.644887 0.984911 0.682717 11 1 0 3.121437 1.335775 -1.728479 12 47 0 0.872149 0.662875 -3.790176 13 47 0 -0.992514 0.558784 -5.932864 14 47 0 1.755243 -0.260970 -6.575758 15 47 0 0.947763 2.507855 -5.940749 16 47 0 2.939986 -1.057762 -9.006406 17 47 0 3.487873 -2.466926 -6.756846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401264 0.000000 3 C 2.422118 1.408332 0.000000 4 C 2.771484 2.426273 1.408407 0.000000 5 C 2.356452 2.771357 2.422018 1.401145 0.000000 6 N 1.367813 2.421386 2.810996 2.421423 1.367871 7 H 3.411862 2.171558 1.085745 2.171640 3.411774 8 H 1.084781 2.166461 3.413341 3.855882 3.325387 9 H 2.154930 1.084821 2.178504 3.420894 3.855628 10 H 3.855778 3.420853 2.178509 1.084841 2.154975 11 H 3.325326 3.855807 3.413370 2.166471 1.084838 12 Ag 3.120358 4.458464 5.006507 4.460334 3.123042 13 Ag 5.323129 6.717275 7.571015 7.229822 5.939685 14 Ag 5.814596 7.119930 7.624649 6.954329 5.616582 15 Ag 5.864082 7.157175 7.542149 6.740382 5.363155 16 Ag 8.487776 9.727459 10.151869 9.408242 8.130760 17 Ag 6.882055 7.930777 8.296912 7.678630 6.598374 6 7 8 9 10 6 N 0.000000 7 H 3.896739 0.000000 8 H 2.099942 4.321864 0.000000 9 H 3.392422 2.522806 2.491947 0.000000 10 H 3.392553 2.522791 4.939816 4.338141 0.000000 11 H 2.099882 4.321933 4.193246 4.939715 2.492182 12 Ag 2.196339 6.092103 3.120046 5.269486 5.272433 13 Ag 4.851794 8.636931 4.780340 7.257387 8.090302 14 Ag 4.942606 8.682950 5.651724 7.872265 7.603186 15 Ag 4.834675 8.605392 5.818380 7.988710 7.311917 16 Ag 7.617663 11.167012 8.324041 10.462570 9.927160 17 Ag 6.154953 9.222150 6.832561 8.620876 8.202862 11 12 13 14 15 11 H 0.000000 12 Ag 3.124529 0.000000 13 Ag 5.933394 2.842344 0.000000 14 Ag 5.283200 3.064770 2.938618 0.000000 15 Ag 4.882811 2.834543 2.750203 2.953244 0.000000 16 Ag 7.663561 5.869038 5.246374 2.818961 5.106939 17 Ag 6.315005 5.043689 5.468796 2.810879 5.645052 16 17 16 Ag 0.000000 17 Ag 2.710433 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029414 0.0978918 0.0760737 Leave Link 202 at Sat May 24 11:36:44 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 -- -14.60247 -10.46367 -10.46346 -10.43037 -10.42340 Alpha occ. eigenvalues -- -10.42319 -3.89183 -3.89162 -3.87879 -3.87627 Alpha occ. eigenvalues -- -3.85725 -3.85699 -2.53386 -2.53132 -2.53087 Alpha occ. eigenvalues -- -2.53010 -2.52993 -2.52959 -2.51868 -2.51705 Alpha occ. eigenvalues -- -2.51567 -2.51536 -2.51497 -2.51332 -2.49984 Alpha occ. eigenvalues -- -2.49703 -2.49698 -2.49580 -2.49425 -2.49391 Alpha occ. eigenvalues -- -1.18713 -1.02645 -0.99408 -0.86057 -0.85293 Alpha occ. eigenvalues -- -0.75813 -0.71025 -0.68892 -0.66607 -0.65959 Alpha occ. eigenvalues -- -0.64902 -0.64594 -0.63929 -0.63620 -0.63188 Alpha occ. eigenvalues -- -0.63057 -0.62848 -0.62530 -0.62091 -0.61766 Alpha occ. eigenvalues -- -0.61739 -0.61259 -0.60737 -0.60597 -0.60439 Alpha occ. eigenvalues -- -0.60382 -0.59947 -0.59735 -0.59594 -0.59334 Alpha occ. eigenvalues -- -0.59201 -0.58956 -0.58767 -0.58557 -0.58309 Alpha occ. eigenvalues -- -0.57975 -0.57791 -0.57655 -0.57564 -0.57039 Alpha occ. eigenvalues -- -0.56994 -0.56031 -0.53432 -0.51437 -0.51082 Alpha occ. eigenvalues -- -0.48860 -0.47153 Alpha virt. eigenvalues -- -0.36268 -0.34791 -0.33536 -0.31498 -0.26455 Alpha virt. eigenvalues -- -0.26207 -0.25238 -0.24607 -0.23712 -0.23604 Alpha virt. eigenvalues -- -0.22732 -0.21977 -0.20288 -0.18924 -0.17169 Alpha virt. eigenvalues -- -0.15897 -0.15348 -0.15175 -0.14961 -0.13507 Alpha virt. eigenvalues -- -0.13169 -0.12391 -0.12028 -0.10990 -0.10654 Alpha virt. eigenvalues -- -0.10506 -0.10378 -0.09529 -0.09247 -0.08803 Alpha virt. eigenvalues -- -0.07960 -0.07824 -0.06874 -0.06277 -0.05746 Alpha virt. eigenvalues -- -0.05315 -0.05102 -0.04294 -0.03524 -0.03209 Alpha virt. eigenvalues -- -0.01724 -0.01366 -0.00667 0.01798 0.02595 Alpha virt. eigenvalues -- 0.02885 0.03498 0.04635 0.05296 0.07108 Alpha virt. eigenvalues -- 0.09582 0.10570 0.13097 0.13754 0.14547 Alpha virt. eigenvalues -- 0.16987 0.17769 0.18430 0.20182 0.20583 Alpha virt. eigenvalues -- 0.21601 0.22388 0.22850 0.24672 0.25126 Alpha virt. eigenvalues -- 0.25830 0.26803 0.28267 0.28802 0.30979 Alpha virt. eigenvalues -- 0.32454 0.33579 0.35000 0.36086 0.37170 Alpha virt. eigenvalues -- 0.37701 0.39701 0.41313 0.42704 0.43336 Alpha virt. eigenvalues -- 0.43836 0.44811 0.45270 0.46072 0.46961 Alpha virt. eigenvalues -- 0.47674 0.48833 0.49336 0.50373 0.51988 Alpha virt. eigenvalues -- 0.53705 0.55494 0.56298 0.56929 0.58076 Alpha virt. eigenvalues -- 0.60781 0.62629 0.63761 0.68844 0.72630 Alpha virt. eigenvalues -- 0.74278 0.83772 0.85056 0.86464 0.89890 Alpha virt. eigenvalues -- 0.90588 0.93395 0.95577 0.99907 1.02097 Alpha virt. eigenvalues -- 1.19058 1.21325 1.24397 1.29111 1.35531 Alpha virt. eigenvalues -- 1.45928 1.52534 1.76941 3.21472 Molecular Orbital Coefficients 73 74 75 76 77 O O O O O EIGENVALUES -- -0.53432 -0.51437 -0.51082 -0.48860 -0.47153 1 1 C 1S 0.00401 -0.01417 0.00090 -0.00005 0.00096 2 2S -0.01066 0.03616 -0.00235 0.00034 -0.00263 3 3S -0.01169 0.01189 -0.00123 0.00037 0.00671 4 4PX 0.01175 0.00501 0.03324 -0.19518 -0.01044 5 4PY -0.00954 0.05093 -0.06134 0.33163 0.00032 6 4PZ 0.06149 -0.18844 -0.00435 0.09133 0.01377 7 5PX 0.01158 -0.03641 0.01244 -0.07654 0.00115 8 5PY 0.00811 -0.00822 -0.01657 0.12773 0.00033 9 5PZ -0.00399 -0.04425 -0.00403 0.03717 0.01293 10 2 C 1S -0.00273 0.01204 -0.00080 -0.00005 -0.00124 11 2S 0.00578 -0.03098 0.00226 0.00035 0.00398 12 3S 0.01547 -0.01435 0.00177 0.00051 -0.00621 13 4PX -0.01372 0.02107 -0.14528 -0.17072 0.00298 14 4PY 0.00994 -0.01904 0.24592 0.28943 -0.00427 15 4PZ -0.05681 0.19084 0.05505 0.07851 -0.01596 16 5PX -0.00619 0.00904 -0.05145 -0.05670 0.00081 17 5PY 0.00039 0.00187 0.08351 0.09904 -0.00316 18 5PZ -0.01248 0.03362 0.02004 0.02957 -0.00167 19 3 C 1S 0.00147 -0.00137 -0.00004 0.00000 -0.00038 20 2S -0.00362 0.00185 0.00038 -0.00004 0.00119 21 3S 0.00386 -0.01904 0.00274 0.00019 0.00356 22 4PX 0.00665 -0.03096 -0.21542 -0.00084 0.00864 23 4PY -0.00439 0.03642 0.36523 0.00105 -0.01467 24 4PZ 0.04267 -0.09070 0.10452 0.00029 -0.00059 25 5PX 0.00138 -0.01055 -0.06739 0.00292 0.00247 26 5PY -0.00125 0.01132 0.11398 0.00240 -0.00562 27 5PZ 0.01080 -0.02723 0.03286 -0.00025 -0.00044 28 4 C 1S -0.00278 0.01201 -0.00081 0.00005 -0.00143 29 2S 0.00591 -0.03085 0.00229 -0.00046 0.00448 30 3S 0.01516 -0.01484 0.00174 -0.00008 -0.00589 31 4PX -0.01032 0.03253 -0.14787 0.17068 -0.00007 32 4PY 0.01189 -0.01151 0.24607 -0.28787 -0.00530 33 4PZ -0.05738 0.18934 0.05554 -0.07804 -0.01673 34 5PX 0.00035 -0.00184 -0.04953 0.05900 0.00130 35 5PY 0.00441 -0.00501 0.08572 -0.09710 -0.00282 36 5PZ -0.01242 0.03609 0.02018 -0.02981 -0.00077 37 5 C 1S 0.00411 -0.01412 0.00087 0.00003 0.00141 38 2S -0.01098 0.03598 -0.00230 -0.00038 -0.00377 39 3S -0.01150 0.01155 -0.00089 -0.00008 0.00396 40 4PX 0.01184 -0.07277 0.03863 0.19619 0.00601 41 4PY -0.00979 0.00309 -0.05653 -0.33093 0.01064 42 4PZ 0.06184 -0.18058 -0.00462 -0.09147 0.01424 43 5PX -0.01203 0.01812 0.00878 0.07542 0.00198 44 5PY -0.00716 0.02460 -0.01877 -0.13000 0.00027 45 5PZ -0.00087 -0.04686 -0.00360 -0.03767 0.01537 46 6 N 1S -0.00749 0.04792 -0.00318 0.00000 -0.00743 47 2S 0.01576 -0.09805 0.00669 0.00000 0.01513 48 3S 0.02397 -0.18797 0.01132 -0.00002 0.03371 49 4PX -0.01611 0.08936 0.18020 -0.00023 -0.01871 50 4PY 0.01241 -0.08431 -0.30949 -0.00013 0.02271 51 4PZ -0.08892 0.40828 -0.11359 0.00010 -0.04487 52 5PX -0.00933 0.05569 0.08984 -0.00131 -0.01059 53 5PY 0.00800 -0.05126 -0.15469 -0.00034 0.01458 54 5PZ -0.04828 0.25272 -0.05812 0.00014 -0.03171 55 7 H 1S 0.02676 -0.06920 0.00411 -0.00004 0.00352 56 2S 0.02108 -0.05322 0.00306 0.00002 0.00259 57 8 H 1S -0.02554 0.07341 -0.00441 0.00008 -0.00455 58 2S -0.01716 0.05660 -0.00446 0.00048 -0.00523 59 9 H 1S -0.01366 0.04992 -0.00295 0.00014 -0.00438 60 2S -0.01385 0.05080 -0.00351 0.00009 -0.00520 61 10 H 1S -0.01374 0.04985 -0.00297 -0.00015 -0.00446 62 2S -0.01386 0.05095 -0.00342 -0.00014 -0.00513 63 11 H 1S -0.02560 0.07314 -0.00438 -0.00013 -0.00516 64 2S -0.01729 0.05705 -0.00453 -0.00044 -0.00558 65 12 Ag 1S -0.00045 -0.00101 -0.00007 0.00004 -0.00150 66 2S 0.29638 -0.14968 0.00022 -0.00013 -0.10524 67 3S 0.02115 -0.07236 0.01700 0.00150 -0.01876 68 4PX 0.00533 0.01895 -0.00967 0.00041 -0.01494 69 4PY -0.00497 -0.01718 0.01573 0.00026 0.01430 70 4PZ 0.03574 0.09154 -0.00029 -0.00004 -0.03144 71 5PX -0.00652 -0.01232 0.01745 -0.00089 0.02758 72 5PY 0.00585 0.01159 -0.02875 -0.00128 -0.02581 73 5PZ -0.06589 -0.07291 -0.00705 -0.00005 0.04424 74 6PX -0.00093 0.00510 0.00579 0.00043 -0.00655 75 6PY 0.00093 -0.00369 -0.00885 0.00666 0.00890 76 6PZ 0.00856 0.02026 -0.00622 0.00033 -0.01203 77 7D 0 -0.21759 0.32737 0.05566 -0.00112 -0.01650 78 7D+1 -0.08170 0.12929 -0.06608 0.00798 0.03638 79 7D-1 0.07669 -0.11231 0.11563 0.00267 -0.03998 80 7D+2 -0.00016 -0.00409 0.00867 -0.01872 0.00100 81 7D-2 0.00787 -0.03620 0.04294 0.01010 0.01288 82 8D 0 -0.06244 0.10448 0.01426 -0.00015 -0.00796 83 8D+1 -0.02281 0.03994 -0.01739 0.00086 0.00776 84 8D-1 0.02118 -0.03504 0.03032 0.00030 -0.00906 85 8D+2 -0.00010 -0.00059 0.00209 -0.00216 0.00016 86 8D-2 0.00261 -0.01104 0.01085 0.00114 0.00177 87 13 Ag 1S 0.00044 0.00122 -0.00038 -0.00008 -0.00411 88 2S 0.28237 0.13826 -0.01723 0.00035 -0.17472 89 3S 0.04276 0.05053 -0.00495 0.00745 -0.05859 90 4PX -0.04541 -0.02540 0.00128 -0.00008 0.01634 91 4PY -0.01010 -0.00799 0.00418 0.00013 0.01704 92 4PZ -0.01061 0.00123 0.00207 -0.00002 0.01268 93 5PX 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0.00000 0.00000 0.00000 0.00000 0.00000 194 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 195 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 196 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 6PZ 0.00253 187 7D 0 0.00000 1.50467 188 7D+1 0.00000 0.00000 1.51516 189 7D-1 0.00000 0.00000 0.00000 1.50538 190 7D+2 0.00000 0.00000 0.00000 0.00000 1.51577 191 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 192 8D 0 0.00000 0.17577 0.00000 0.00000 0.00000 193 8D+1 0.00000 0.00000 0.17776 0.00000 0.00000 194 8D-1 0.00000 0.00000 0.00000 0.17618 0.00000 195 8D+2 0.00000 0.00000 0.00000 0.00000 0.17732 196 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 195 191 7D-2 1.51155 192 8D 0 0.00000 0.11443 193 8D+1 0.00000 0.00000 0.11624 194 8D-1 0.00000 0.00000 0.00000 0.11493 195 8D+2 0.00000 0.00000 0.00000 0.00000 0.11562 196 8D-2 0.17505 0.00000 0.00000 0.00000 0.00000 196 196 8D-2 0.11305 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76123 3 3S 0.47535 4 4PX 0.87779 5 4PY 0.77688 6 4PZ 0.92368 7 5PX 0.12934 8 5PY 0.16054 9 5PZ 0.03034 10 2 C 1S 1.99819 11 2S 0.75181 12 3S 0.52605 13 4PX 0.90109 14 4PY 0.80407 15 4PZ 0.91337 16 5PX 0.07785 17 5PY 0.19221 18 5PZ -0.00748 19 3 C 1S 1.99819 20 2S 0.76141 21 3S 0.51946 22 4PX 0.86436 23 4PY 0.75136 24 4PZ 0.96886 25 5PX 0.00434 26 5PY 0.12571 27 5PZ 0.14261 28 4 C 1S 1.99818 29 2S 0.75173 30 3S 0.52542 31 4PX 0.91573 32 4PY 0.79677 33 4PZ 0.90620 34 5PX 0.14321 35 5PY 0.15821 36 5PZ -0.03809 37 5 C 1S 1.99813 38 2S 0.76100 39 3S 0.47554 40 4PX 0.83655 41 4PY 0.79876 42 4PZ 0.94343 43 5PX 0.09574 44 5PY 0.18031 45 5PZ 0.04632 46 6 N 1S 1.99871 47 2S 0.84674 48 3S 0.75299 49 4PX 0.96637 50 4PY 0.94281 51 4PZ 1.08432 52 5PX 0.06959 53 5PY 0.26057 54 5PZ 0.36709 55 7 H 1S 0.51395 56 2S 0.20203 57 8 H 1S 0.52231 58 2S 0.23274 59 9 H 1S 0.51311 60 2S 0.21436 61 10 H 1S 0.51325 62 2S 0.21488 63 11 H 1S 0.52253 64 2S 0.23356 65 12 Ag 1S 1.98664 66 2S 0.56122 67 3S 0.02653 68 4PX 1.99807 69 4PY 1.99810 70 4PZ 2.00006 71 5PX 0.03572 72 5PY 0.03671 73 5PZ 0.18535 74 6PX 0.00419 75 6PY 0.00085 76 6PZ -0.03288 77 7D 0 1.65538 78 7D+1 1.67239 79 7D-1 1.67233 80 7D+2 1.69473 81 7D-2 1.69948 82 8D 0 0.29247 83 8D+1 0.29478 84 8D-1 0.29195 85 8D+2 0.29300 86 8D-2 0.29368 87 13 Ag 1S 1.98871 88 2S 0.55561 89 3S 0.12945 90 4PX 1.99807 91 4PY 1.99777 92 4PZ 1.99779 93 5PX 0.08538 94 5PY 0.02781 95 5PZ 0.02435 96 6PX -0.00656 97 6PY -0.00476 98 6PZ -0.00433 99 7D 0 1.69276 100 7D+1 1.68228 101 7D-1 1.69980 102 7D+2 1.68972 103 7D-2 1.68248 104 8D 0 0.29239 105 8D+1 0.29359 106 8D-1 0.29485 107 8D+2 0.29541 108 8D-2 0.29334 109 14 Ag 1S 1.98751 110 2S 0.67713 111 3S -0.00502 112 4PX 1.99838 113 4PY 1.99838 114 4PZ 1.99824 115 5PX 0.11359 116 5PY 0.11801 117 5PZ 0.08775 118 6PX -0.04177 119 6PY -0.05041 120 6PZ -0.02925 121 7D 0 1.67106 122 7D+1 1.68539 123 7D-1 1.68642 124 7D+2 1.67213 125 7D-2 1.68302 126 8D 0 0.29559 127 8D+1 0.29691 128 8D-1 0.29802 129 8D+2 0.29467 130 8D-2 0.29515 131 15 Ag 1S 1.98872 132 2S 0.55549 133 3S 0.12810 134 4PX 1.99777 135 4PY 1.99808 136 4PZ 1.99778 137 5PX 0.02720 138 5PY 0.08387 139 5PZ 0.02458 140 6PX -0.00615 141 6PY -0.00762 142 6PZ -0.00472 143 7D 0 1.69281 144 7D+1 1.69971 145 7D-1 1.68216 146 7D+2 1.68990 147 7D-2 1.68250 148 8D 0 0.29263 149 8D+1 0.29489 150 8D-1 0.29360 151 8D+2 0.29530 152 8D-2 0.29346 153 16 Ag 1S 1.98857 154 2S 0.57113 155 3S 0.17389 156 4PX 1.99779 157 4PY 1.99771 158 4PZ 1.99783 159 5PX 0.01450 160 5PY 0.01525 161 5PZ 0.07462 162 6PX 0.00161 163 6PY -0.00007 164 6PZ 0.00054 165 7D 0 1.68823 166 7D+1 1.68543 167 7D-1 1.67886 168 7D+2 1.69899 169 7D-2 1.69916 170 8D 0 0.29633 171 8D+1 0.29629 172 8D-1 0.29653 173 8D+2 0.29595 174 8D-2 0.29549 175 17 Ag 1S 1.98846 176 2S 0.58335 177 3S 0.15679 178 4PX 1.99784 179 4PY 1.99784 180 4PZ 1.99763 181 5PX 0.02678 182 5PY 0.04856 183 5PZ 0.02473 184 6PX -0.00028 185 6PY -0.00008 186 6PZ -0.00525 187 7D 0 1.68448 188 7D+1 1.69437 189 7D-1 1.68486 190 7D+2 1.69462 191 7D-2 1.68984 192 8D 0 0.29652 193 8D+1 0.29738 194 8D-1 0.29687 195 8D+2 0.29675 196 8D-2 0.29390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192650 0.484622 -0.067669 -0.025167 -0.152777 0.396273 2 C 0.484622 4.998821 0.514143 -0.047300 -0.025169 -0.045440 3 C -0.067669 0.514143 4.964456 0.514032 -0.067782 -0.030255 4 C -0.025167 -0.047300 0.514032 5.000209 0.484795 -0.045456 5 C -0.152777 -0.025169 -0.067782 0.484795 5.194450 0.397785 6 N 0.396273 -0.045440 -0.030255 -0.045456 0.397785 6.523665 7 H 0.004315 -0.025405 0.334813 -0.025483 0.004306 -0.000162 8 H 0.329943 -0.028196 0.005439 -0.000375 0.002436 -0.028556 9 H -0.022503 0.326806 -0.016337 0.003887 0.000593 0.003202 10 H 0.000583 0.003882 -0.016311 0.326654 -0.022466 0.003214 11 H 0.002377 -0.000384 0.005421 -0.028837 0.329925 -0.028578 12 Ag -0.010798 0.000968 -0.003882 0.000134 -0.011704 0.150143 13 Ag 0.002608 -0.000160 -0.000041 -0.000188 -0.000589 -0.004549 14 Ag -0.000584 0.000109 0.000299 0.000381 -0.000243 0.001477 15 Ag -0.000744 -0.000166 -0.000047 0.000026 0.002071 -0.003956 16 Ag 0.000022 0.000001 0.000002 -0.000001 0.000014 -0.000109 17 Ag 0.000128 0.000040 0.000029 0.000054 0.000124 0.000494 7 8 9 10 11 12 1 C 0.004315 0.329943 -0.022503 0.000583 0.002377 -0.010798 2 C -0.025405 -0.028196 0.326806 0.003882 -0.000384 0.000968 3 C 0.334813 0.005439 -0.016337 -0.016311 0.005421 -0.003882 4 C -0.025483 -0.000375 0.003887 0.326654 -0.028837 0.000134 5 C 0.004306 0.002436 0.000593 -0.022466 0.329925 -0.011704 6 N -0.000162 -0.028556 0.003202 0.003214 -0.028578 0.150143 7 H 0.427623 -0.000055 -0.002063 -0.002052 -0.000055 0.000255 8 H -0.000055 0.470615 0.000021 0.000002 -0.000140 0.004411 9 H -0.002063 0.000021 0.433035 -0.000077 0.000002 0.000843 10 H -0.002052 0.000002 -0.000077 0.433724 0.000014 0.000939 11 H -0.000055 -0.000140 0.000002 0.000014 0.471890 0.004816 12 Ag 0.000255 0.004411 0.000843 0.000939 0.004816 18.362041 13 Ag -0.000010 -0.001424 -0.000013 0.000040 0.001041 0.078263 14 Ag -0.000039 0.000072 0.000057 0.000002 0.000162 0.013835 15 Ag -0.000006 0.000894 0.000033 0.000003 -0.001538 0.073587 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000044 -0.005649 17 Ag 0.000001 -0.000042 -0.000017 -0.000019 -0.000069 0.002546 13 14 15 16 17 1 C 0.002608 -0.000584 -0.000744 0.000022 0.000128 2 C -0.000160 0.000109 -0.000166 0.000001 0.000040 3 C -0.000041 0.000299 -0.000047 0.000002 0.000029 4 C -0.000188 0.000381 0.000026 -0.000001 0.000054 5 C -0.000589 -0.000243 0.002071 0.000014 0.000124 6 N -0.004549 0.001477 -0.003956 -0.000109 0.000494 7 H -0.000010 -0.000039 -0.000006 0.000000 0.000001 8 H -0.001424 0.000072 0.000894 0.000005 -0.000042 9 H -0.000013 0.000057 0.000033 0.000000 -0.000017 10 H 0.000040 0.000002 0.000003 0.000000 -0.000019 11 H 0.001041 0.000162 -0.001538 0.000044 -0.000069 12 Ag 0.078263 0.013835 0.073587 -0.005649 0.002546 13 Ag 18.432962 0.035546 0.167542 0.000470 -0.005603 14 Ag 0.035546 18.428696 0.027402 0.114644 0.109093 15 Ag 0.167542 0.027402 18.442739 0.001585 -0.009356 16 Ag 0.000470 0.114644 0.001585 18.455222 0.198347 17 Ag -0.005603 0.109093 -0.009356 0.198347 18.450211 Mulliken atomic charges: 1 1 C -0.133281 2 C -0.157173 3 C -0.136310 4 C -0.157368 5 C -0.135770 6 N -0.289194 7 H 0.284017 8 H 0.244950 9 H 0.272530 10 H 0.271869 11 H 0.243908 12 Ag 0.339251 13 Ag 0.294106 14 Ag 0.269091 15 Ag 0.299930 16 Ag 0.235404 17 Ag 0.254039 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111669 2 C 0.115357 3 C 0.147707 4 C 0.114501 5 C 0.108138 6 N -0.289194 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339251 13 Ag 0.294106 14 Ag 0.269091 15 Ag 0.299930 16 Ag 0.235404 17 Ag 0.254039 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 20800.6207 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.1968 Y= 0.4056 Z= -48.8369 Tot= 50.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3259 YY= -108.1657 ZZ= 220.1444 XY= -11.6423 XZ= -79.3581 YZ= 2.4247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2102 YY= -117.0499 ZZ= 211.2601 XY= -11.6423 XZ= -79.3581 YZ= 2.4247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -489.0565 YYY= 14.2305 ZZZ= -628.0705 XYY= -135.2790 XXY= -57.6982 XXZ= 371.1403 XZZ= 469.4374 YZZ= -91.3940 YYZ= 482.1613 XYZ= 122.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3090.9043 YYYY= -1422.0285 ZZZZ= -5949.3110 XXXY= 220.6560 XXXZ= 2626.8483 YYYX= 367.9070 YYYZ= -437.2808 ZZZX= -2299.0424 ZZZY= 759.3513 XXYY= -634.9847 XXZZ= -2671.9000 YYZZ= -3557.0730 XXYZ= 400.9274 YYXZ= 651.1268 ZZXY= -822.6341 N-N= 1.452917414922D+03 E-N=-5.321823813040D+03 KE= 5.708056088695D+02 Orbital energies and kinetic energies (alpha): 1 2 73 O -0.53432 0.88841 74 O -0.51437 1.93339 75 O -0.51082 1.34347 76 O -0.48860 1.16583 77 O -0.47153 0.61489 78 V -0.36268 0.54595 79 V -0.34791 0.58551 80 V -0.33536 0.60682 81 V -0.31498 0.68358 82 V -0.26455 1.44925 Total kinetic energy from orbitals= 5.708056088695D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 11:36:48 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\C5H5Ag6N1(2+)\VNAMENSKIY\24-May-2008\ 0\\#P B3LYP/LANL2DZ opt Freq=Raman nosymm Pop(Regular)\\pyridine6Ag +2 \\2,1\C,0.4504541398,-0.4695253641,-0.9132889868\C,0.6806142633,-0.706 3798697,0.4484989028\C,1.8425570048,-0.1830285587,1.0479922234\C,2.739 817069,0.5627149398,0.2590674338\C,2.4505591445,0.7627972107,-1.097216 1927\N,1.3216208402,0.2551491973,-1.6793365147\H,2.0425416154,-0.35025 28092,2.101977454\H,-0.4374699026,-0.8574512142,-1.4009926382\H,-0.036 8161948,-1.2844440388,1.0211873686\H,3.6448866684,0.9849112267,0.68271 71542\H,3.1214371375,1.3357753132,-1.7284791983\Ag,0.8721493819,0.6628 74686,-3.7901756084\Ag,-0.9925140827,0.5587835438,-5.9328636626\Ag,1.7 552426424,-0.2609699246,-6.5757584334\Ag,0.9477634543,2.5078547078,-5. 9407487882\Ag,2.9399861845,-1.057761642,-9.0064063211\Ag,3.4878726343, -2.4669264042,-6.7568461922\\Version=IA32L-G03RevD.01\HF=-1122.5324732 \RMSD=8.598e-10\RMSF=4.793e-06\Thermal=0.\Dipole=-0.1750325,0.1511481, -1.4150829\PG=C01 [X(C5H5Ag6N1)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Leave Link 9999 at Sat May 24 11:36:49 2008, MaxMem= 62914560 cpu: 0.8 Job cpu time: 0 days 8 hours 36 minutes 38.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sat May 24 11:36:50 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Sat May 24 11:36:51 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine6Ag +2 -------------- Redundant internal coordinates taken from checkpoint file: pyridine6Agp2.chk Charge = 2 Multiplicity = 1 C,0,0.4504541398,-0.4695253641,-0.9132889868 C,0,0.6806142633,-0.7063798697,0.4484989028 C,0,1.8425570048,-0.1830285587,1.0479922234 C,0,2.739817069,0.5627149398,0.2590674338 C,0,2.4505591445,0.7627972107,-1.0972161927 N,0,1.3216208402,0.2551491973,-1.6793365147 H,0,2.0425416154,-0.3502528092,2.101977454 H,0,-0.4374699026,-0.8574512142,-1.4009926382 H,0,-0.0368161948,-1.2844440388,1.0211873686 H,0,3.6448866684,0.9849112267,0.6827171542 H,0,3.1214371375,1.3357753132,-1.7284791983 Ag,0,0.8721493819,0.662874686,-3.7901756084 Ag,0,-0.9925140827,0.5587835438,-5.9328636626 Ag,0,1.7552426424,-0.2609699246,-6.5757584334 Ag,0,0.9477634543,2.5078547078,-5.9407487882 Ag,0,2.9399861845,-1.057761642,-9.0064063211 Ag,0,3.4878726343,-2.4669264042,-6.7568461922 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 IAtWgt= 1 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sat May 24 11:36:52 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) 1.4013 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3678 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4083 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3679 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.1963 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.8423 calculate D2E/DX2 analytically ! ! R14 R(12,14) 3.0648 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.9386 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.7502 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.9532 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.819 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.8109 calculate D2E/DX2 analytically ! ! R20 R(15,16) 5.1069 calculate D2E/DX2 analytically ! ! R21 R(16,17) 2.7104 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9524 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7251 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3222 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1034 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6357 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.2607 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.943 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5278 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5291 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0983 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.2532 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.6482 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9601 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.7318 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.3079 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9428 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4152 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.5975 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 148.4249 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 139.3406 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 60.8811 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 56.1628 calculate D2E/DX2 analytically ! ! A23 A(12,14,17) 118.212 calculate D2E/DX2 analytically ! ! A24 A(13,14,16) 131.3355 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 156.6606 calculate D2E/DX2 analytically ! ! A26 A(13,15,16) 77.4161 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 86.7683 calculate D2E/DX2 analytically ! ! A28 L(13,14,17,-3,-1) 215.241 calculate D2E/DX2 analytically ! ! A29 L(13,14,17,-1,-2) 213.4125 calculate D2E/DX2 analytically ! ! A30 L(12,14,16,6,-1) 173.841 calculate D2E/DX2 analytically ! ! A31 L(12,14,16,6,-2) 195.7066 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0285 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8576 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.7993 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0298 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0089 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.5815 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8423 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 2.2519 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0517 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.8375 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.878 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0113 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0387 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.859 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.8505 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) -0.0303 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0014 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.7904 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.8246 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0327 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0227 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 177.5632 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.8213 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -2.2354 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 8.7067 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) -105.3563 calculate D2E/DX2 analytically ! ! D27 D(5,6,12,13) -168.8436 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,14) 77.0935 calculate D2E/DX2 analytically ! ! D29 D(6,12,13,15) 152.1683 calculate D2E/DX2 analytically ! ! D30 D(6,12,14,15) -145.4521 calculate D2E/DX2 analytically ! ! D31 D(6,12,14,17) 8.0291 calculate D2E/DX2 analytically ! ! D32 D(12,13,15,16) 97.8301 calculate D2E/DX2 analytically ! ! D33 D(13,15,16,17) -75.7106 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 Sat May 24 11:36:52 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 Sat May 24 11:36:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450454 -0.469525 -0.913289 2 6 0 0.680614 -0.706380 0.448499 3 6 0 1.842557 -0.183029 1.047992 4 6 0 2.739817 0.562715 0.259067 5 6 0 2.450559 0.762797 -1.097216 6 7 0 1.321621 0.255149 -1.679337 7 1 0 2.042542 -0.350253 2.101977 8 1 0 -0.437470 -0.857451 -1.400993 9 1 0 -0.036816 -1.284444 1.021187 10 1 0 3.644887 0.984911 0.682717 11 1 0 3.121437 1.335775 -1.728479 12 47 0 0.872149 0.662875 -3.790176 13 47 0 -0.992514 0.558784 -5.932864 14 47 0 1.755243 -0.260970 -6.575758 15 47 0 0.947763 2.507855 -5.940749 16 47 0 2.939986 -1.057762 -9.006406 17 47 0 3.487873 -2.466926 -6.756846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401264 0.000000 3 C 2.422118 1.408332 0.000000 4 C 2.771484 2.426273 1.408407 0.000000 5 C 2.356452 2.771357 2.422018 1.401145 0.000000 6 N 1.367813 2.421386 2.810996 2.421423 1.367871 7 H 3.411862 2.171558 1.085745 2.171640 3.411774 8 H 1.084781 2.166461 3.413341 3.855882 3.325387 9 H 2.154930 1.084821 2.178504 3.420894 3.855628 10 H 3.855778 3.420853 2.178509 1.084841 2.154975 11 H 3.325326 3.855807 3.413370 2.166471 1.084838 12 Ag 3.120358 4.458464 5.006507 4.460334 3.123042 13 Ag 5.323129 6.717275 7.571015 7.229822 5.939685 14 Ag 5.814596 7.119930 7.624649 6.954329 5.616582 15 Ag 5.864082 7.157175 7.542149 6.740382 5.363155 16 Ag 8.487776 9.727459 10.151869 9.408242 8.130760 17 Ag 6.882055 7.930777 8.296912 7.678630 6.598374 6 7 8 9 10 6 N 0.000000 7 H 3.896739 0.000000 8 H 2.099942 4.321864 0.000000 9 H 3.392422 2.522806 2.491947 0.000000 10 H 3.392553 2.522791 4.939816 4.338141 0.000000 11 H 2.099882 4.321933 4.193246 4.939715 2.492182 12 Ag 2.196339 6.092103 3.120046 5.269486 5.272433 13 Ag 4.851794 8.636931 4.780340 7.257387 8.090302 14 Ag 4.942606 8.682950 5.651724 7.872265 7.603186 15 Ag 4.834675 8.605392 5.818380 7.988710 7.311917 16 Ag 7.617663 11.167012 8.324041 10.462570 9.927160 17 Ag 6.154953 9.222150 6.832561 8.620876 8.202862 11 12 13 14 15 11 H 0.000000 12 Ag 3.124529 0.000000 13 Ag 5.933394 2.842344 0.000000 14 Ag 5.283200 3.064770 2.938618 0.000000 15 Ag 4.882811 2.834543 2.750203 2.953244 0.000000 16 Ag 7.663561 5.869038 5.246374 2.818961 5.106939 17 Ag 6.315005 5.043689 5.468796 2.810879 5.645052 16 17 16 Ag 0.000000 17 Ag 2.710433 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag6N(2+) Framework group C1[X(C5H5Ag6N)] Deg. of freedom 45 Full point group C1 Rotational constants (GHZ): 0.2029414 0.0978918 0.0760737 Leave Link 202 at Sat May 24 11:36:54 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 11:36:55 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 11:37:13 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 24 11:37:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine6Agp2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 11:37:17 2008, MaxMem= 62914560 cpu: 1.7 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53247321742 DIIS: error= 3.77D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53247321742 IErMin= 1 ErrMin= 3.77D-09 ErrMax= 3.77D-09 EMaxC= 1.00D-01 BMatC= 1.68D-15 BMatP= 1.68D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.30D-10 MaxDP=1.67D-08 OVMax= 4.09D-08 SCF Done: E(RB+HF-LYP) = -1122.53247322 A.U. after 1 cycles Convg = 0.7305D-09 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708056078662D+02 PE=-5.321823812037D+03 EE= 2.175568316031D+03 Leave Link 502 at Sat May 24 11:38:16 2008, MaxMem= 62914560 cpu: 57.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 11:38:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 11:38:44 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 11:38:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 11:56:14 2008, MaxMem= 62914560 cpu: 1044.0 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTT 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= 62914447 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 54 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 50 vectors were produced by pass 5. 11 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= 2.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 325 with in-core refinement. Isotropic polarizability for W= 0.000000 236.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 12:26:28 2008, MaxMem= 62914560 cpu: 1807.5 (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 -- -14.60247 -10.46367 -10.46346 -10.43037 -10.42340 Alpha occ. eigenvalues -- -10.42319 -3.89183 -3.89162 -3.87879 -3.87627 Alpha occ. eigenvalues -- -3.85725 -3.85699 -2.53386 -2.53132 -2.53087 Alpha occ. eigenvalues -- -2.53010 -2.52993 -2.52959 -2.51868 -2.51705 Alpha occ. eigenvalues -- -2.51567 -2.51536 -2.51497 -2.51332 -2.49984 Alpha occ. eigenvalues -- -2.49703 -2.49698 -2.49580 -2.49425 -2.49391 Alpha occ. eigenvalues -- -1.18713 -1.02645 -0.99408 -0.86057 -0.85293 Alpha occ. eigenvalues -- -0.75813 -0.71025 -0.68892 -0.66607 -0.65959 Alpha occ. eigenvalues -- -0.64902 -0.64594 -0.63929 -0.63620 -0.63188 Alpha occ. eigenvalues -- -0.63057 -0.62848 -0.62530 -0.62091 -0.61766 Alpha occ. eigenvalues -- -0.61739 -0.61259 -0.60737 -0.60597 -0.60439 Alpha occ. eigenvalues -- -0.60382 -0.59947 -0.59735 -0.59594 -0.59334 Alpha occ. eigenvalues -- -0.59201 -0.58956 -0.58767 -0.58557 -0.58309 Alpha occ. eigenvalues -- -0.57975 -0.57791 -0.57655 -0.57564 -0.57039 Alpha occ. eigenvalues -- -0.56994 -0.56031 -0.53432 -0.51437 -0.51082 Alpha occ. eigenvalues -- -0.48860 -0.47153 Alpha virt. eigenvalues -- -0.36268 -0.34791 -0.33536 -0.31498 -0.26455 Alpha virt. eigenvalues -- -0.26207 -0.25238 -0.24607 -0.23712 -0.23604 Alpha virt. eigenvalues -- -0.22732 -0.21977 -0.20288 -0.18924 -0.17169 Alpha virt. eigenvalues -- -0.15897 -0.15348 -0.15175 -0.14961 -0.13507 Alpha virt. eigenvalues -- -0.13169 -0.12391 -0.12028 -0.10990 -0.10654 Alpha virt. eigenvalues -- -0.10506 -0.10378 -0.09529 -0.09247 -0.08803 Alpha virt. eigenvalues -- -0.07960 -0.07824 -0.06874 -0.06277 -0.05746 Alpha virt. eigenvalues -- -0.05315 -0.05102 -0.04294 -0.03524 -0.03209 Alpha virt. eigenvalues -- -0.01724 -0.01366 -0.00667 0.01798 0.02595 Alpha virt. eigenvalues -- 0.02885 0.03498 0.04635 0.05296 0.07108 Alpha virt. eigenvalues -- 0.09582 0.10570 0.13097 0.13754 0.14547 Alpha virt. eigenvalues -- 0.16987 0.17769 0.18430 0.20182 0.20583 Alpha virt. eigenvalues -- 0.21601 0.22388 0.22850 0.24672 0.25126 Alpha virt. eigenvalues -- 0.25830 0.26803 0.28267 0.28802 0.30979 Alpha virt. eigenvalues -- 0.32454 0.33579 0.35000 0.36086 0.37170 Alpha virt. eigenvalues -- 0.37701 0.39701 0.41313 0.42704 0.43336 Alpha virt. eigenvalues -- 0.43836 0.44811 0.45270 0.46072 0.46961 Alpha virt. eigenvalues -- 0.47674 0.48833 0.49336 0.50373 0.51988 Alpha virt. eigenvalues -- 0.53705 0.55494 0.56298 0.56929 0.58076 Alpha virt. eigenvalues -- 0.60781 0.62629 0.63761 0.68844 0.72630 Alpha virt. eigenvalues -- 0.74278 0.83772 0.85056 0.86464 0.89890 Alpha virt. eigenvalues -- 0.90588 0.93395 0.95577 0.99907 1.02097 Alpha virt. eigenvalues -- 1.19058 1.21325 1.24397 1.29111 1.35531 Alpha virt. eigenvalues -- 1.45928 1.52534 1.76941 3.21472 Molecular Orbital Coefficients 73 74 75 76 77 O O O O O EIGENVALUES -- -0.53432 -0.51437 -0.51082 -0.48860 -0.47153 1 1 C 1S 0.00401 -0.01417 0.00090 -0.00005 0.00096 2 2S -0.01066 0.03616 -0.00235 0.00034 -0.00263 3 3S -0.01169 0.01189 -0.00123 0.00037 0.00671 4 4PX 0.01175 0.00501 0.03324 -0.19518 -0.01044 5 4PY -0.00954 0.05093 -0.06134 0.33163 0.00032 6 4PZ 0.06149 -0.18844 -0.00435 0.09133 0.01377 7 5PX 0.01158 -0.03641 0.01244 -0.07654 0.00115 8 5PY 0.00811 -0.00822 -0.01657 0.12773 0.00033 9 5PZ -0.00399 -0.04425 -0.00403 0.03717 0.01293 10 2 C 1S -0.00273 0.01204 -0.00080 -0.00005 -0.00124 11 2S 0.00578 -0.03098 0.00226 0.00035 0.00398 12 3S 0.01547 -0.01435 0.00177 0.00051 -0.00621 13 4PX -0.01372 0.02107 -0.14528 -0.17072 0.00298 14 4PY 0.00994 -0.01904 0.24592 0.28943 -0.00427 15 4PZ -0.05681 0.19084 0.05505 0.07851 -0.01596 16 5PX -0.00619 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6PZ 0.00281 -0.00027 -0.00019 0.00238 165 7D 0 -0.04231 -0.00327 0.00806 -0.04569 1.50951 166 7D+1 0.00935 -0.01820 0.00255 0.01001 0.00147 167 7D-1 0.01830 -0.00270 -0.01938 0.01351 0.00064 168 7D+2 0.00446 0.00626 0.00169 0.00668 -0.00074 169 7D-2 0.01995 -0.01065 0.00881 0.01781 -0.00239 170 8D 0 -0.01023 -0.00107 0.00235 -0.01253 0.41655 171 8D+1 0.00216 -0.00502 0.00070 0.00270 0.00187 172 8D-1 0.00469 -0.00073 -0.00539 0.00371 -0.00038 173 8D+2 0.00095 0.00179 0.00045 0.00178 0.00063 174 8D-2 0.00453 -0.00286 0.00239 0.00467 0.00260 175 17 Ag 1S 0.00882 -0.00202 0.00251 0.00063 -0.00454 176 2S 0.05492 -0.00352 0.00516 -0.00253 0.00859 177 3S 0.00369 0.00030 0.00102 -0.00325 0.01084 178 4PX 0.00253 0.00006 0.00118 -0.00092 0.00954 179 4PY -0.00313 0.00075 -0.00039 0.00125 -0.02461 180 4PZ -0.00031 0.00039 -0.00040 0.00066 0.00915 181 5PX -0.00450 0.00053 -0.00144 0.00075 -0.01051 182 5PY 0.00626 -0.00107 0.00133 -0.00165 0.03690 183 5PZ -0.00179 0.00003 -0.00076 0.00170 -0.01382 184 6PX 0.00046 -0.00013 0.00045 -0.00004 0.00610 185 6PY -0.00181 0.00014 0.00011 0.00000 -0.00622 186 6PZ 0.00329 0.00076 -0.00103 0.00047 -0.00896 187 7D 0 0.04276 -0.01379 0.00848 0.01723 0.02616 188 7D+1 0.01784 -0.00333 -0.00367 -0.00361 -0.01488 189 7D-1 -0.06689 0.00511 -0.00890 -0.00767 0.04035 190 7D+2 -0.01716 0.00193 0.00637 0.00150 0.02935 191 7D-2 -0.00709 -0.00692 0.00665 0.00190 0.02932 192 8D 0 0.01194 -0.00373 0.00229 0.00478 0.00313 193 8D+1 0.00476 -0.00092 -0.00091 -0.00111 -0.00218 194 8D-1 -0.01847 0.00148 -0.00258 -0.00189 0.00540 195 8D+2 -0.00482 0.00060 0.00179 0.00053 0.00441 196 8D-2 -0.00240 -0.00190 0.00170 0.00072 0.00555 166 167 168 169 170 166 7D+1 1.50602 167 7D-1 0.01239 1.49898 168 7D+2 0.00406 -0.00430 1.52024 169 7D-2 0.00090 0.00173 -0.00008 1.52068 170 8D 0 0.00153 0.00027 0.00056 0.00265 0.11515 171 8D+1 0.41465 0.00439 0.00118 -0.00047 0.00081 172 8D-1 0.00433 0.41281 -0.00174 -0.00116 -0.00010 173 8D+2 0.00112 -0.00138 0.41921 -0.00047 0.00038 174 8D-2 -0.00138 -0.00006 -0.00006 0.41834 0.00160 175 17 Ag 1S 0.00215 -0.00006 -0.00012 0.00103 0.00151 176 2S 0.05122 -0.07528 -0.01889 -0.00520 0.00419 177 3S 0.04833 -0.11048 -0.04254 -0.10902 0.00216 178 4PX -0.01423 -0.00917 -0.00654 0.00882 0.00221 179 4PY -0.01054 0.00883 -0.00392 0.00189 -0.00544 180 4PZ 0.01584 -0.03599 -0.01253 -0.01091 0.00139 181 5PX 0.02046 0.02772 0.02180 -0.01409 -0.00297 182 5PY 0.03265 -0.02831 0.00784 -0.01395 0.01029 183 5PZ -0.02570 0.06405 0.02565 0.02723 -0.00387 184 6PX -0.00876 0.01102 0.01024 0.00802 0.00179 185 6PY 0.00801 -0.01306 0.00034 -0.01226 -0.00200 186 6PZ 0.00506 -0.00602 -0.00038 -0.00580 -0.00220 187 7D 0 -0.02356 0.05078 0.02991 0.02615 0.00820 188 7D+1 0.03109 0.02606 0.02306 -0.02583 -0.00122 189 7D-1 0.02789 -0.02833 0.01071 -0.01003 0.00107 190 7D+2 0.02422 0.01508 0.00232 -0.00658 0.00448 191 7D-2 -0.03327 -0.00361 -0.00395 0.00446 0.00755 192 8D 0 -0.00781 0.01164 0.00400 0.00222 0.00109 193 8D+1 0.00384 0.00239 0.00127 -0.00096 0.00022 194 8D-1 0.00261 -0.00406 -0.00008 -0.00149 -0.00131 195 8D+2 0.00186 0.00384 -0.00076 -0.00014 0.00020 196 8D-2 -0.00832 0.00506 0.00216 0.00249 0.00137 171 172 173 174 175 171 8D+1 0.11427 172 8D-1 0.00150 0.11378 173 8D+2 0.00034 -0.00052 0.11567 174 8D-2 -0.00058 -0.00047 -0.00013 0.11521 175 17 Ag 1S 0.00243 -0.00443 -0.00126 -0.00092 1.97713 176 2S 0.01306 -0.02147 -0.00607 -0.00451 -0.01765 177 3S 0.01313 -0.03004 -0.01187 -0.03096 0.01525 178 4PX -0.00341 -0.00187 -0.00142 0.00209 0.00177 179 4PY -0.00203 0.00138 -0.00106 0.00030 -0.00287 180 4PZ 0.00312 -0.00715 -0.00261 -0.00242 0.00185 181 5PX 0.00577 0.00767 0.00608 -0.00359 0.00652 182 5PY 0.00885 -0.00777 0.00208 -0.00425 -0.01058 183 5PZ -0.00699 0.01760 0.00705 0.00752 0.00672 184 6PX -0.00247 0.00293 0.00282 0.00225 -0.00238 185 6PY 0.00218 -0.00354 0.00011 -0.00338 0.00394 186 6PZ 0.00128 -0.00178 -0.00012 -0.00170 -0.00221 187 7D 0 -0.00860 0.00922 0.00382 0.00193 0.00101 188 7D+1 0.00157 0.00342 0.00238 -0.00067 -0.00142 189 7D-1 0.00530 -0.00683 -0.00062 -0.00178 0.00198 190 7D+2 0.00364 0.00242 -0.00035 -0.00095 0.00109 191 7D-2 -0.00649 0.00124 0.00091 0.00174 0.00167 192 8D 0 -0.00274 0.00189 -0.00012 -0.00087 -0.00019 193 8D+1 -0.00088 -0.00040 -0.00074 0.00157 -0.00119 194 8D-1 0.00006 -0.00085 -0.00102 -0.00018 0.00342 195 8D+2 -0.00034 0.00056 -0.00050 0.00020 0.00206 196 8D-2 -0.00152 0.00200 0.00115 0.00085 0.00503 176 177 178 179 180 176 2S 0.32289 177 3S 0.09410 0.07111 178 4PX 0.02655 0.00934 1.99801 179 4PY -0.04322 -0.01777 -0.00286 2.00080 180 4PZ 0.02720 0.01366 0.00158 -0.00269 1.99823 181 5PX -0.03375 -0.01483 0.00616 0.00735 -0.00339 182 5PY 0.05321 0.02531 0.00697 -0.00047 0.00635 183 5PZ -0.02857 -0.01391 -0.00269 0.00545 0.00459 184 6PX -0.00313 -0.00670 -0.00241 0.00066 -0.00154 185 6PY 0.00177 0.00772 0.00016 -0.00316 0.00125 186 6PZ 0.00523 0.00024 -0.00041 -0.00024 -0.00108 187 7D 0 0.00015 -0.00957 -0.00263 0.00210 0.00420 188 7D+1 -0.01839 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0.00227 -0.00096 0.00091 0.00016 -0.00114 194 8D-1 -0.00162 0.00584 -0.00536 -0.00380 0.00460 195 8D+2 -0.00176 0.00268 -0.00152 0.00285 0.00660 196 8D-2 -0.00580 0.00771 -0.00221 -0.00757 0.00858 186 187 188 189 190 186 6PZ 0.00253 187 7D 0 0.01167 1.50467 188 7D+1 0.01374 -0.00397 1.51516 189 7D-1 -0.02400 0.01007 0.00831 1.50538 190 7D+2 -0.00557 -0.00180 -0.00026 -0.00276 1.51577 191 7D-2 -0.00841 -0.01148 0.00021 0.00433 -0.00017 192 8D 0 0.00330 0.41479 -0.00161 0.00443 0.00023 193 8D+1 0.00378 -0.00256 0.41947 0.00130 -0.00012 194 8D-1 -0.00666 0.00530 0.00093 0.41575 -0.00026 195 8D+2 -0.00159 0.00019 -0.00023 -0.00055 0.41844 196 8D-2 -0.00241 -0.00300 -0.00094 0.00071 -0.00120 191 192 193 194 195 191 7D-2 1.51155 192 8D 0 -0.00224 0.11443 193 8D+1 -0.00129 -0.00086 0.11624 194 8D-1 0.00077 0.00193 -0.00003 0.11493 195 8D+2 -0.00126 0.00026 -0.00005 0.00002 0.11562 196 8D-2 0.41309 -0.00060 -0.00065 0.00012 -0.00064 196 196 8D-2 0.11305 Full Mulliken population analysis: 1 2 3 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0.396273 2 C 0.484622 4.998821 0.514143 -0.047300 -0.025169 -0.045440 3 C -0.067669 0.514143 4.964456 0.514032 -0.067782 -0.030255 4 C -0.025167 -0.047300 0.514032 5.000209 0.484795 -0.045456 5 C -0.152777 -0.025169 -0.067782 0.484795 5.194450 0.397785 6 N 0.396273 -0.045440 -0.030255 -0.045456 0.397785 6.523665 7 H 0.004315 -0.025405 0.334813 -0.025483 0.004306 -0.000162 8 H 0.329943 -0.028196 0.005439 -0.000375 0.002436 -0.028556 9 H -0.022503 0.326806 -0.016337 0.003887 0.000593 0.003202 10 H 0.000583 0.003882 -0.016311 0.326654 -0.022466 0.003214 11 H 0.002377 -0.000384 0.005421 -0.028837 0.329925 -0.028578 12 Ag -0.010798 0.000968 -0.003882 0.000134 -0.011704 0.150143 13 Ag 0.002608 -0.000160 -0.000041 -0.000188 -0.000589 -0.004549 14 Ag -0.000584 0.000109 0.000299 0.000381 -0.000243 0.001477 15 Ag -0.000744 -0.000166 -0.000047 0.000026 0.002071 -0.003956 16 Ag 0.000022 0.000001 0.000002 -0.000001 0.000014 -0.000109 17 Ag 0.000128 0.000040 0.000029 0.000054 0.000124 0.000494 7 8 9 10 11 12 1 C 0.004315 0.329943 -0.022503 0.000583 0.002377 -0.010798 2 C -0.025405 -0.028196 0.326806 0.003882 -0.000384 0.000968 3 C 0.334813 0.005439 -0.016337 -0.016311 0.005421 -0.003882 4 C -0.025483 -0.000375 0.003887 0.326654 -0.028837 0.000134 5 C 0.004306 0.002436 0.000593 -0.022466 0.329925 -0.011704 6 N -0.000162 -0.028556 0.003202 0.003214 -0.028578 0.150143 7 H 0.427623 -0.000055 -0.002063 -0.002052 -0.000055 0.000255 8 H -0.000055 0.470615 0.000021 0.000002 -0.000140 0.004411 9 H -0.002063 0.000021 0.433035 -0.000077 0.000002 0.000843 10 H -0.002052 0.000002 -0.000077 0.433724 0.000014 0.000939 11 H -0.000055 -0.000140 0.000002 0.000014 0.471890 0.004816 12 Ag 0.000255 0.004411 0.000843 0.000939 0.004816 18.362041 13 Ag -0.000010 -0.001424 -0.000013 0.000040 0.001041 0.078263 14 Ag -0.000039 0.000072 0.000057 0.000002 0.000162 0.013835 15 Ag -0.000006 0.000894 0.000033 0.000003 -0.001538 0.073587 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000044 -0.005649 17 Ag 0.000001 -0.000042 -0.000017 -0.000019 -0.000069 0.002546 13 14 15 16 17 1 C 0.002608 -0.000584 -0.000744 0.000022 0.000128 2 C -0.000160 0.000109 -0.000166 0.000001 0.000040 3 C -0.000041 0.000299 -0.000047 0.000002 0.000029 4 C -0.000188 0.000381 0.000026 -0.000001 0.000054 5 C -0.000589 -0.000243 0.002071 0.000014 0.000124 6 N -0.004549 0.001477 -0.003956 -0.000109 0.000494 7 H -0.000010 -0.000039 -0.000006 0.000000 0.000001 8 H -0.001424 0.000072 0.000894 0.000005 -0.000042 9 H -0.000013 0.000057 0.000033 0.000000 -0.000017 10 H 0.000040 0.000002 0.000003 0.000000 -0.000019 11 H 0.001041 0.000162 -0.001538 0.000044 -0.000069 12 Ag 0.078263 0.013835 0.073587 -0.005649 0.002546 13 Ag 18.432962 0.035546 0.167542 0.000470 -0.005603 14 Ag 0.035546 18.428696 0.027402 0.114644 0.109093 15 Ag 0.167542 0.027402 18.442738 0.001585 -0.009356 16 Ag 0.000470 0.114644 0.001585 18.455221 0.198347 17 Ag -0.005603 0.109093 -0.009356 0.198347 18.450211 Mulliken atomic charges: 1 1 C -0.133281 2 C -0.157173 3 C -0.136310 4 C -0.157368 5 C -0.135770 6 N -0.289194 7 H 0.284017 8 H 0.244950 9 H 0.272530 10 H 0.271869 11 H 0.243908 12 Ag 0.339251 13 Ag 0.294106 14 Ag 0.269091 15 Ag 0.299930 16 Ag 0.235404 17 Ag 0.254039 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111669 2 C 0.115357 3 C 0.147707 4 C 0.114501 5 C 0.108138 6 N -0.289194 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339251 13 Ag 0.294106 14 Ag 0.269091 15 Ag 0.299930 16 Ag 0.235404 17 Ag 0.254039 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.098906 2 C -0.111801 3 C 0.143108 4 C -0.113501 5 C 0.090640 6 N -0.400441 7 H 0.098643 8 H 0.075252 9 H 0.088856 10 H 0.087889 11 H 0.072569 12 Ag 0.438522 13 Ag 0.323923 14 Ag 0.192007 15 Ag 0.323920 16 Ag 0.311301 17 Ag 0.280207 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174158 2 C -0.022945 3 C 0.241751 4 C -0.025613 5 C 0.163209 6 N -0.400441 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.438522 13 Ag 0.323923 14 Ag 0.192007 15 Ag 0.323920 16 Ag 0.311301 17 Ag 0.280207 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20800.6207 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.1968 Y= 0.4056 Z= -48.8369 Tot= 50.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3259 YY= -108.1657 ZZ= 220.1444 XY= -11.6423 XZ= -79.3581 YZ= 2.4247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2102 YY= -117.0499 ZZ= 211.2601 XY= -11.6423 XZ= -79.3581 YZ= 2.4247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -489.0565 YYY= 14.2305 ZZZ= -628.0706 XYY= -135.2790 XXY= -57.6982 XXZ= 371.1403 XZZ= 469.4375 YZZ= -91.3940 YYZ= 482.1613 XYZ= 122.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3090.9044 YYYY= -1422.0285 ZZZZ= -5949.3098 XXXY= 220.6560 XXXZ= 2626.8483 YYYX= 367.9070 YYYZ= -437.2808 ZZZX= -2299.0427 ZZZY= 759.3512 XXYY= -634.9847 XXZZ= -2671.9000 YYZZ= -3557.0730 XXYZ= 400.9274 YYXZ= 651.1268 ZZXY= -822.6340 N-N= 1.452917414922D+03 E-N=-5.321823810738D+03 KE= 5.708056078662D+02 Orbital energies and kinetic energies (alpha): 1 2 73 O -0.53432 0.88841 74 O -0.51437 1.93339 75 O -0.51082 1.34347 76 O -0.48860 1.16583 77 O -0.47153 0.61489 78 V -0.36268 0.54595 79 V -0.34791 0.58551 80 V -0.33536 0.60682 81 V -0.31498 0.68358 82 V -0.26455 1.44925 Total kinetic energy from orbitals= 5.708056078662D+02 Exact polarizability: 213.050 -28.435 206.821 -19.261 9.959 288.228 Approx polarizability: 362.209 -23.846 347.922 -19.654 -5.802 417.989 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 12:26:30 2008, MaxMem= 62914560 cpu: 1.7 (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= 3916 NPrTT= 24150 LenC2= 3917 LenP2D= 23674. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat May 24 12:27:34 2008, MaxMem= 62914560 cpu: 62.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 24 12:27:35 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 Sat May 24 12:56:08 2008, MaxMem= 62914560 cpu: 1707.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58546890D+00 1.59562071D-01-1.92139245D+01 Polarizability= 2.13050454D+02-2.84354192D+01 2.06820744D+02 -1.92605752D+01 9.95858652D+00 2.88227511D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006645 0.000000751 -0.000007033 2 6 -0.000005636 0.000002628 0.000002126 3 6 -0.000000510 0.000004068 0.000001738 4 6 -0.000005404 -0.000001902 -0.000003770 5 6 0.000002060 -0.000003270 0.000012018 6 7 -0.000000252 0.000001628 -0.000014155 7 1 -0.000005732 0.000001427 0.000000706 8 1 -0.000002204 0.000003048 -0.000002159 9 1 -0.000006202 0.000003666 -0.000002652 10 1 -0.000001629 -0.000001649 0.000003435 11 1 0.000001414 -0.000001800 0.000002162 12 47 0.000006872 0.000005764 0.000003186 13 47 0.000010849 -0.000001185 -0.000006109 14 47 -0.000003244 -0.000000423 -0.000001195 15 47 0.000006620 -0.000006567 0.000005433 16 47 0.000006034 -0.000003307 0.000002716 17 47 0.000003609 -0.000002877 0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014155 RMS 0.000004792 Leave Link 716 at Sat May 24 12:56:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sat May 24 12:56:10 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 12:56:12 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 12:56:30 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1453.7665050109 hartrees. Leave Link 303 at Sat May 24 12:56:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 12:56:32 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.52191821087 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.52191821087 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=8.96D-03 OVMax= 2.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.97D-04 CP: 1.00D+00 E= -1122.52200057984 Delta-E= -0.000082368966 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.52200057984 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 9.21D-05 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: 0.565D+00 0.435D+00 Coeff-En: 0.427D+00 0.573D+00 Coeff: 0.456D+00 0.544D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=4.97D-03 DE=-8.24D-05 OVMax= 1.05D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 4.86D-01 E= -1122.52224662173 Delta-E= -0.000246041892 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.52224662173 IErMin= 3 ErrMin= 8.09D-04 ErrMax= 8.09D-04 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03 Coeff-Com: 0.232D+00 0.335D+00 0.433D+00 Coeff-En: 0.000D+00 0.109D+00 0.891D+00 Coeff: 0.230D+00 0.333D+00 0.437D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=1.55D-03 DE=-2.46D-04 OVMax= 3.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 5.48D-01 7.32D-01 E= -1122.52229629319 Delta-E= -0.000049671463 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.52229629319 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.622D-01 0.960D-01 0.184D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.621D-01 0.959D-01 0.183D+00 0.659D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.63D-04 DE=-4.97D-05 OVMax= 6.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 1.00D+00 5.50D-01 7.29D-01 8.03D-01 E= -1122.52229722560 Delta-E= -0.000000932403 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.52229722560 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-02 0.156D-01 0.551D-01 0.400D+00 0.519D+00 Coeff: 0.957D-02 0.156D-01 0.551D-01 0.400D+00 0.519D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=9.22D-05 DE=-9.32D-07 OVMax= 1.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 5.47D-01 7.36D-01 8.43D-01 7.85D-01 E= -1122.52229749920 Delta-E= -0.000000273601 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.52229749920 IErMin= 6 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-03 0.197D-03 0.129D-01 0.165D+00 0.280D+00 0.541D+00 Coeff: 0.981D-03 0.197D-03 0.129D-01 0.165D+00 0.280D+00 0.541D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=4.81D-05 DE=-2.74D-07 OVMax= 6.83D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 5.46D-01 7.38D-01 8.56D-01 7.91D-01 CP: 8.24D-01 E= -1122.52229751285 Delta-E= -0.000000013654 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.52229751285 IErMin= 7 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-03-0.287D-02-0.124D-02 0.478D-01 0.110D+00 0.372D+00 Coeff-Com: 0.475D+00 Coeff: -0.814D-03-0.287D-02-0.124D-02 0.478D-01 0.110D+00 0.372D+00 Coeff: 0.475D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=1.95D-05 DE=-1.37D-08 OVMax= 3.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 5.46D-01 7.39D-01 8.59D-01 7.91D-01 CP: 8.24D-01 6.17D-01 E= -1122.52229751785 Delta-E= -0.000000004998 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.52229751785 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03-0.152D-02-0.194D-02 0.873D-02 0.321D-01 0.136D+00 Coeff-Com: 0.237D+00 0.591D+00 Coeff: -0.494D-03-0.152D-02-0.194D-02 0.873D-02 0.321D-01 0.136D+00 Coeff: 0.237D+00 0.591D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.42D-06 DE=-5.00D-09 OVMax= 5.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 5.46D-01 7.39D-01 8.60D-01 7.93D-01 CP: 8.24D-01 6.37D-01 7.77D-01 E= -1122.52229751794 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.52229751794 IErMin= 9 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03-0.414D-03-0.685D-03-0.585D-03 0.465D-02 0.223D-01 Coeff-Com: 0.555D-01 0.284D+00 0.635D+00 Coeff: -0.145D-03-0.414D-03-0.685D-03-0.585D-03 0.465D-02 0.223D-01 Coeff: 0.555D-01 0.284D+00 0.635D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=1.07D-06 DE=-9.23D-11 OVMax= 2.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 5.46D-01 7.39D-01 8.60D-01 7.96D-01 CP: 8.25D-01 6.36D-01 7.91D-01 8.39D-01 E= -1122.52229751871 Delta-E= -0.000000000769 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.52229751871 IErMin=10 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 9.72D-13 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-05-0.281D-04-0.692D-04-0.101D-02-0.106D-02-0.309D-02 Coeff-Com: -0.193D-02 0.444D-01 0.239D+00 0.724D+00 Coeff: -0.629D-05-0.281D-04-0.692D-04-0.101D-02-0.106D-02-0.309D-02 Coeff: -0.193D-02 0.444D-01 0.239D+00 0.724D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.01D-07 DE=-7.69D-10 OVMax= 1.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 5.46D-01 7.39D-01 8.60D-01 7.96D-01 CP: 8.25D-01 6.37D-01 8.11D-01 8.99D-01 7.95D-01 E= -1122.52229751959 Delta-E= -0.000000000878 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.52229751959 IErMin=11 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 9.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-05 0.110D-04 0.186D-04-0.285D-03-0.657D-03-0.229D-02 Coeff-Com: -0.386D-02-0.272D-02 0.397D-01 0.274D+00 0.696D+00 Coeff: 0.594D-05 0.110D-04 0.186D-04-0.285D-03-0.657D-03-0.229D-02 Coeff: -0.386D-02-0.272D-02 0.397D-01 0.274D+00 0.696D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=5.81D-08 DE=-8.78D-10 OVMax= 1.14D-07 SCF Done: E(RB+HF-LYP) = -1122.52229752 A.U. after 11 cycles Convg = 0.3121D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708061588127D+02 PE=-5.322618938238D+03 EE= 2.175523976895D+03 Leave Link 502 at Sat May 24 13:05:48 2008, MaxMem= 62914560 cpu: 554.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 13:05:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 13:06:17 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 13:06:18 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 13:23:46 2008, MaxMem= 62914560 cpu: 1044.1 (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= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.211319D+03 2 -0.278738D+02 0.206377D+03 3 -0.188597D+02 0.907073D+01 0.287448D+03 Isotropic polarizability for W= 0.000000 235.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 13:40:22 2008, MaxMem= 62914560 cpu: 992.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.60782 -10.47017 -10.46813 -10.43635 -10.43037 Alpha occ. eigenvalues -- -10.42792 -3.89598 -3.89439 -3.88521 -3.88068 Alpha occ. eigenvalues -- -3.86567 -3.86524 -2.53754 -2.53505 -2.53425 Alpha occ. eigenvalues -- -2.53410 -2.53297 -2.53265 -2.52506 -2.52353 Alpha occ. eigenvalues -- -2.52210 -2.51979 -2.51935 -2.51775 -2.50814 Alpha occ. eigenvalues -- -2.50546 -2.50521 -2.50405 -2.50258 -2.50220 Alpha occ. eigenvalues -- -1.19263 -1.03229 -0.99973 -0.86627 -0.85872 Alpha occ. eigenvalues -- -0.76381 -0.71596 -0.69473 -0.67084 -0.66523 Alpha occ. eigenvalues -- -0.65378 -0.64987 -0.64418 -0.64109 -0.63609 Alpha occ. eigenvalues -- -0.63542 -0.63346 -0.62948 -0.62677 -0.62340 Alpha occ. eigenvalues -- -0.62161 -0.61983 -0.61129 -0.61062 -0.61043 Alpha occ. eigenvalues -- -0.60937 -0.60579 -0.60218 -0.60067 -0.59898 Alpha occ. eigenvalues -- -0.59835 -0.59512 -0.59330 -0.59264 -0.58746 Alpha occ. eigenvalues -- -0.58711 -0.58596 -0.58373 -0.58334 -0.57869 Alpha occ. eigenvalues -- -0.57806 -0.56813 -0.53894 -0.51946 -0.51661 Alpha occ. eigenvalues -- -0.49428 -0.47902 Alpha virt. eigenvalues -- -0.36614 -0.35360 -0.34165 -0.32076 -0.27049 Alpha virt. eigenvalues -- -0.26872 -0.25876 -0.24961 -0.24253 -0.23997 Alpha virt. eigenvalues -- -0.23368 -0.22769 -0.20869 -0.19465 -0.18100 Alpha virt. eigenvalues -- -0.16378 -0.15792 -0.15759 -0.15409 -0.14184 Alpha virt. eigenvalues -- -0.13781 -0.13005 -0.12744 -0.11622 -0.11218 Alpha virt. eigenvalues -- -0.10978 -0.10656 -0.10080 -0.09837 -0.09062 Alpha virt. eigenvalues -- -0.08870 -0.08508 -0.07359 -0.06822 -0.06602 Alpha virt. eigenvalues -- -0.05707 -0.05693 -0.04920 -0.04083 -0.03406 Alpha virt. eigenvalues -- -0.02345 -0.02008 -0.01339 0.01346 0.01884 Alpha virt. eigenvalues -- 0.02483 0.02945 0.04133 0.04717 0.06501 Alpha virt. eigenvalues -- 0.09046 0.09977 0.12489 0.13294 0.14004 Alpha virt. eigenvalues -- 0.16417 0.17236 0.17899 0.19554 0.20047 Alpha virt. eigenvalues -- 0.21011 0.21866 0.22352 0.24153 0.24654 Alpha virt. eigenvalues -- 0.25248 0.26255 0.27442 0.28217 0.30303 Alpha virt. eigenvalues -- 0.31754 0.33008 0.34458 0.35483 0.36606 Alpha virt. eigenvalues -- 0.37029 0.39036 0.40760 0.42270 0.42853 Alpha virt. eigenvalues -- 0.43294 0.44298 0.44681 0.45470 0.46434 Alpha virt. eigenvalues -- 0.47111 0.48245 0.48749 0.49775 0.51361 Alpha virt. eigenvalues -- 0.53086 0.54851 0.55625 0.56305 0.57490 Alpha virt. eigenvalues -- 0.60428 0.62129 0.63095 0.68242 0.72172 Alpha virt. eigenvalues -- 0.73825 0.83216 0.84529 0.85837 0.89283 Alpha virt. eigenvalues -- 0.90055 0.92838 0.94946 0.99368 1.01487 Alpha virt. eigenvalues -- 1.18523 1.20769 1.24089 1.28495 1.34594 Alpha virt. eigenvalues -- 1.45402 1.52057 1.76262 3.21043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189798 0.484202 -0.067139 -0.025206 -0.152980 0.396081 2 C 0.484202 4.994391 0.514583 -0.047522 -0.024906 -0.044974 3 C -0.067139 0.514583 4.965344 0.513751 -0.068481 -0.030284 4 C -0.025206 -0.047522 0.513751 5.006611 0.484960 -0.046076 5 C -0.152980 -0.024906 -0.068481 0.484960 5.195945 0.398872 6 N 0.396081 -0.044974 -0.030284 -0.046076 0.398872 6.523264 7 H 0.004369 -0.024702 0.334670 -0.026221 0.004258 -0.000163 8 H 0.330970 -0.027673 0.005458 -0.000355 0.002444 -0.028544 9 H -0.022022 0.327627 -0.016808 0.003857 0.000613 0.003152 10 H 0.000559 0.003910 -0.016031 0.325590 -0.022689 0.003270 11 H 0.002448 -0.000418 0.005384 -0.029712 0.329124 -0.028362 12 Ag -0.010698 0.000987 -0.003859 0.000163 -0.011556 0.149035 13 Ag 0.002621 -0.000170 -0.000041 -0.000197 -0.000647 -0.004418 14 Ag -0.000485 0.000115 0.000298 0.000373 -0.000299 0.001403 15 Ag -0.000728 -0.000161 -0.000054 0.000033 0.002004 -0.003806 16 Ag 0.000022 0.000001 0.000002 -0.000001 0.000012 -0.000110 17 Ag 0.000118 0.000036 0.000026 0.000052 0.000123 0.000507 7 8 9 10 11 12 1 C 0.004369 0.330970 -0.022022 0.000559 0.002448 -0.010698 2 C -0.024702 -0.027673 0.327627 0.003910 -0.000418 0.000987 3 C 0.334670 0.005458 -0.016808 -0.016031 0.005384 -0.003859 4 C -0.026221 -0.000355 0.003857 0.325590 -0.029712 0.000163 5 C 0.004258 0.002444 0.000613 -0.022689 0.329124 -0.011556 6 N -0.000163 -0.028544 0.003152 0.003270 -0.028362 0.149035 7 H 0.429213 -0.000054 -0.002072 -0.002022 -0.000057 0.000259 8 H -0.000054 0.463696 -0.000058 0.000002 -0.000139 0.004009 9 H -0.002072 -0.000058 0.427206 -0.000078 0.000002 0.000803 10 H -0.002022 0.000002 -0.000078 0.440972 0.000109 0.001001 11 H -0.000057 -0.000139 0.000002 0.000109 0.477415 0.005214 12 Ag 0.000259 0.004009 0.000803 0.001001 0.005214 18.360604 13 Ag -0.000012 -0.001412 -0.000011 0.000042 0.001067 0.077690 14 Ag -0.000039 0.000101 0.000054 -0.000001 0.000162 0.015556 15 Ag -0.000005 0.000859 0.000031 0.000000 -0.001589 0.074737 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000046 -0.005703 17 Ag 0.000002 -0.000042 -0.000016 -0.000020 -0.000075 0.002403 13 14 15 16 17 1 C 0.002621 -0.000485 -0.000728 0.000022 0.000118 2 C -0.000170 0.000115 -0.000161 0.000001 0.000036 3 C -0.000041 0.000298 -0.000054 0.000002 0.000026 4 C -0.000197 0.000373 0.000033 -0.000001 0.000052 5 C -0.000647 -0.000299 0.002004 0.000012 0.000123 6 N -0.004418 0.001403 -0.003806 -0.000110 0.000507 7 H -0.000012 -0.000039 -0.000005 0.000000 0.000002 8 H -0.001412 0.000101 0.000859 0.000005 -0.000042 9 H -0.000011 0.000054 0.000031 0.000000 -0.000016 10 H 0.000042 -0.000001 0.000000 0.000000 -0.000020 11 H 0.001067 0.000162 -0.001589 0.000046 -0.000075 12 Ag 0.077690 0.015556 0.074737 -0.005703 0.002403 13 Ag 18.408394 0.040018 0.164175 0.001044 -0.005146 14 Ag 0.040018 18.421763 0.031681 0.110651 0.105940 15 Ag 0.164175 0.031681 18.443310 0.001509 -0.009571 16 Ag 0.001044 0.110651 0.001509 18.462362 0.201373 17 Ag -0.005146 0.105940 -0.009571 0.201373 18.465689 Mulliken atomic charges: 1 1 C -0.131931 2 C -0.155327 3 C -0.136820 4 C -0.160101 5 C -0.136797 6 N -0.288848 7 H 0.282575 8 H 0.250733 9 H 0.277720 10 H 0.265384 11 H 0.239381 12 Ag 0.339355 13 Ag 0.317002 14 Ag 0.272708 15 Ag 0.297574 16 Ag 0.228788 17 Ag 0.238603 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118802 2 C 0.122393 3 C 0.145755 4 C 0.105283 5 C 0.102584 6 N -0.288848 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339355 13 Ag 0.317002 14 Ag 0.272708 15 Ag 0.297574 16 Ag 0.228788 17 Ag 0.238603 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.101564 2 C -0.110220 3 C 0.142428 4 C -0.115508 5 C 0.089774 6 N -0.401267 7 H 0.097101 8 H 0.080134 9 H 0.094145 10 H 0.081488 11 H 0.068595 12 Ag 0.437415 13 Ag 0.347307 14 Ag 0.202594 15 Ag 0.321474 16 Ag 0.301910 17 Ag 0.261067 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181697 2 C -0.016075 3 C 0.239529 4 C -0.034020 5 C 0.158369 6 N -0.401267 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.437415 13 Ag 0.347307 14 Ag 0.202594 15 Ag 0.321474 16 Ag 0.301910 17 Ag 0.261067 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20804.3490 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.1778 Y= 0.5408 Z= -48.7454 Tot= 50.4981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3734 YY= -108.4573 ZZ= 218.4688 XY= -11.2302 XZ= -74.1078 YZ= 0.9815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5861 YY= -115.6700 ZZ= 211.2561 XY= -11.2302 XZ= -74.1078 YZ= 0.9815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -503.8601 YYY= 15.8503 ZZZ= -609.2461 XYY= -138.7702 XXY= -54.2533 XXZ= 388.1740 XZZ= 431.4501 YZZ= -80.8464 YYZ= 484.5608 XYZ= 118.1087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3150.9269 YYYY= -1425.6038 ZZZZ= -6143.7660 XXXY= 236.5581 XXXZ= 2713.5981 YYYX= 372.7379 YYYZ= -449.8880 ZZZX= -2013.9108 ZZZY= 678.0818 XXYY= -647.6126 XXZZ= -2805.8725 YYZZ= -3576.8173 XXYZ= 371.4128 YYXZ= 673.0924 ZZXY= -784.4027 N-N= 1.453766505011D+03 E-N=-5.322618938649D+03 KE= 5.708061588127D+02 Exact polarizability: 211.319 -27.874 206.377 -18.860 9.071 287.448 Approx polarizability: 358.467 -22.673 346.570 -18.365 -7.923 417.065 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 13:40:24 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.18455550D+00 2.12763911D-01-1.91779225D+01 Polarizability= 2.11319016D+02-2.78738229D+01 2.06377016D+02 -1.88597419D+01 9.07072524D+00 2.87448080D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176736 -0.000007850 -0.000437546 2 6 0.000137591 -0.000130127 0.000508017 3 6 -0.000184071 -0.000117655 -0.000090253 4 6 -0.000083273 -0.000044507 -0.000394661 5 6 -0.000130635 -0.000210795 0.000324671 6 7 0.000355743 0.000010179 0.000126194 7 1 -0.000239136 0.000023315 0.000041445 8 1 -0.000067235 0.000069024 0.000158796 9 1 -0.000152033 0.000113159 -0.000030115 10 1 -0.000094635 0.000112070 0.000061464 11 1 -0.000117321 0.000107542 -0.000122470 12 47 -0.000145529 0.000052153 -0.000214147 13 47 -0.001122217 -0.000259067 -0.000227671 14 47 -0.000484162 0.000602918 0.000521858 15 47 -0.000334571 -0.000123773 0.000007185 16 47 -0.000377605 -0.000315985 0.000123565 17 47 -0.000563626 0.000119399 -0.000356332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122217 RMS 0.000293904 Leave Link 716 at Sat May 24 13:40:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sat May 24 13:40:26 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 13:40:29 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 13:40:53 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1452.0683248334 hartrees. Leave Link 303 at Sat May 24 13:40:54 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 Sat May 24 13:40:55 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.54302822396 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.54302822396 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=9.35D-03 OVMax= 2.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.00D-04 CP: 1.00D+00 E= -1122.54310420927 Delta-E= -0.000075985301 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.54310420927 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 9.21D-05 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: 0.568D+00 0.432D+00 Coeff-En: 0.434D+00 0.566D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=5.36D-03 DE=-7.60D-05 OVMax= 1.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 4.83D-01 E= -1122.54336070497 Delta-E= -0.000256495700 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.54336070497 IErMin= 3 ErrMin= 7.86D-04 ErrMax= 7.86D-04 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: 0.233D+00 0.330D+00 0.437D+00 Coeff-En: 0.000D+00 0.960D-01 0.904D+00 Coeff: 0.232D+00 0.328D+00 0.440D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=1.52D-03 DE=-2.56D-04 OVMax= 3.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 5.43D-01 7.36D-01 E= -1122.54340857940 Delta-E= -0.000047874429 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.54340857940 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.626D-01 0.936D-01 0.182D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.625D-01 0.934D-01 0.182D+00 0.662D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.68D-04 DE=-4.79D-05 OVMax= 6.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.45D-06 CP: 1.00D+00 5.45D-01 7.32D-01 8.03D-01 E= -1122.54340946581 Delta-E= -0.000000886417 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.54340946581 IErMin= 5 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-02 0.142D-01 0.531D-01 0.401D+00 0.522D+00 Coeff: 0.916D-02 0.142D-01 0.531D-01 0.401D+00 0.522D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=9.54D-05 DE=-8.86D-07 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 5.42D-01 7.40D-01 8.45D-01 7.77D-01 E= -1122.54340973962 Delta-E= -0.000000273812 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.54340973962 IErMin= 6 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-03-0.614D-03 0.109D-01 0.157D+00 0.265D+00 0.567D+00 Coeff: 0.645D-03-0.614D-03 0.109D-01 0.157D+00 0.265D+00 0.567D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=4.30D-05 DE=-2.74D-07 OVMax= 5.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 5.42D-01 7.42D-01 8.57D-01 7.84D-01 CP: 8.17D-01 E= -1122.54340975137 Delta-E= -0.000000011747 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.54340975137 IErMin= 7 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-03-0.287D-02-0.116D-02 0.493D-01 0.108D+00 0.391D+00 Coeff-Com: 0.456D+00 Coeff: -0.836D-03-0.287D-02-0.116D-02 0.493D-01 0.108D+00 0.391D+00 Coeff: 0.456D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=1.97D-05 DE=-1.17D-08 OVMax= 3.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 5.41D-01 7.43D-01 8.61D-01 7.83D-01 CP: 8.19D-01 6.02D-01 E= -1122.54340975625 Delta-E= -0.000000004879 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.54340975625 IErMin= 8 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-03-0.151D-02-0.184D-02 0.994D-02 0.322D-01 0.146D+00 Coeff-Com: 0.239D+00 0.577D+00 Coeff: -0.496D-03-0.151D-02-0.184D-02 0.994D-02 0.322D-01 0.146D+00 Coeff: 0.239D+00 0.577D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.82D-06 DE=-4.88D-09 OVMax= 5.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 1.00D+00 5.41D-01 7.43D-01 8.62D-01 7.84D-01 CP: 8.20D-01 6.25D-01 7.73D-01 E= -1122.54340975642 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.54340975642 IErMin= 9 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03-0.395D-03-0.664D-03-0.682D-03 0.390D-02 0.219D-01 Coeff-Com: 0.565D-01 0.283D+00 0.636D+00 Coeff: -0.140D-03-0.395D-03-0.664D-03-0.682D-03 0.390D-02 0.219D-01 Coeff: 0.565D-01 0.283D+00 0.636D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=1.10D-06 DE=-1.67D-10 OVMax= 2.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 5.41D-01 7.43D-01 8.62D-01 7.87D-01 CP: 8.21D-01 6.27D-01 7.89D-01 8.35D-01 E= -1122.54340975564 Delta-E= 0.000000000774 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.54340975642 IErMin=10 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 9.43D-13 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-05-0.252D-04-0.737D-04-0.112D-02-0.120D-02-0.384D-02 Coeff-Com: -0.137D-02 0.475D-01 0.237D+00 0.723D+00 Coeff: -0.529D-05-0.252D-04-0.737D-04-0.112D-02-0.120D-02-0.384D-02 Coeff: -0.137D-02 0.475D-01 0.237D+00 0.723D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.65D-07 DE= 7.74D-10 OVMax= 1.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 5.41D-01 7.43D-01 8.62D-01 7.87D-01 CP: 8.21D-01 6.28D-01 8.10D-01 8.94D-01 7.98D-01 E= -1122.54340975525 Delta-E= 0.000000000395 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.54340975642 IErMin=11 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 9.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-05 0.116D-04 0.174D-04-0.307D-03-0.642D-03-0.249D-02 Coeff-Com: -0.369D-02-0.193D-02 0.363D-01 0.267D+00 0.706D+00 Coeff: 0.631D-05 0.116D-04 0.174D-04-0.307D-03-0.642D-03-0.249D-02 Coeff: -0.369D-02-0.193D-02 0.363D-01 0.267D+00 0.706D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=5.92D-08 DE= 3.95D-10 OVMax= 1.21D-07 SCF Done: E(RB+HF-LYP) = -1122.54340976 A.U. after 11 cycles Convg = 0.3083D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708048920506D+02 PE=-5.321019325936D+03 EE= 2.175602699297D+03 Leave Link 502 at Sat May 24 13:50:09 2008, MaxMem= 62914560 cpu: 551.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 13:50:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 13:50:37 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 13:50:38 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 14:08:06 2008, MaxMem= 62914560 cpu: 1043.1 (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= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.215055D+03 2 -0.291639D+02 0.207407D+03 3 -0.197570D+02 0.109073D+02 0.289187D+03 Isotropic polarizability for W= 0.000000 237.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 14:24:43 2008, MaxMem= 62914560 cpu: 993.0 (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 -- -14.59716 -10.45882 -10.45721 -10.42442 -10.41850 Alpha occ. eigenvalues -- -10.41647 -3.88907 -3.88753 -3.87245 -3.87193 Alpha occ. eigenvalues -- -3.84914 -3.84872 -2.53061 -2.52814 -2.52737 Alpha occ. eigenvalues -- -2.52715 -2.52604 -2.52566 -2.51241 -2.51112 Alpha occ. eigenvalues -- -2.51065 -2.51056 -2.50930 -2.50892 -2.49171 Alpha occ. eigenvalues -- -2.48896 -2.48868 -2.48767 -2.48617 -2.48564 Alpha occ. eigenvalues -- -1.18166 -1.02066 -0.98846 -0.85493 -0.84718 Alpha occ. eigenvalues -- -0.75253 -0.70458 -0.68318 -0.66143 -0.65394 Alpha occ. eigenvalues -- -0.64453 -0.64214 -0.63450 -0.63151 -0.62790 Alpha occ. eigenvalues -- -0.62578 -0.62379 -0.62146 -0.61485 -0.61321 Alpha occ. eigenvalues -- -0.61208 -0.60522 -0.60376 -0.60246 -0.59837 Alpha occ. eigenvalues -- -0.59718 -0.59368 -0.59242 -0.59101 -0.58840 Alpha occ. eigenvalues -- -0.58520 -0.58395 -0.58220 -0.57868 -0.57832 Alpha occ. eigenvalues -- -0.57233 -0.57010 -0.56930 -0.56767 -0.56222 Alpha occ. eigenvalues -- -0.56192 -0.55253 -0.52982 -0.50933 -0.50508 Alpha occ. eigenvalues -- -0.48292 -0.46416 Alpha virt. eigenvalues -- -0.35956 -0.34275 -0.32923 -0.30901 -0.25875 Alpha virt. eigenvalues -- -0.25607 -0.24656 -0.24216 -0.23323 -0.23077 Alpha virt. eigenvalues -- -0.22129 -0.21171 -0.19727 -0.18454 -0.16263 Alpha virt. eigenvalues -- -0.15583 -0.15038 -0.14836 -0.14533 -0.13314 Alpha virt. eigenvalues -- -0.12544 -0.11922 -0.11348 -0.10685 -0.10195 Alpha virt. eigenvalues -- -0.09981 -0.09749 -0.08829 -0.08609 -0.08249 Alpha virt. eigenvalues -- -0.07030 -0.06939 -0.06343 -0.05732 -0.05179 Alpha virt. eigenvalues -- -0.04523 -0.04396 -0.03595 -0.03020 -0.02794 Alpha virt. eigenvalues -- -0.01242 -0.00615 0.00092 0.02190 0.03272 Alpha virt. eigenvalues -- 0.03391 0.04086 0.05143 0.05882 0.07719 Alpha virt. eigenvalues -- 0.10124 0.11181 0.13682 0.14211 0.15102 Alpha virt. eigenvalues -- 0.17546 0.18303 0.18958 0.20791 0.21114 Alpha virt. eigenvalues -- 0.22209 0.22897 0.23358 0.25183 0.25592 Alpha virt. eigenvalues -- 0.26419 0.27356 0.29078 0.29394 0.31648 Alpha virt. eigenvalues -- 0.33141 0.34145 0.35533 0.36681 0.37733 Alpha virt. eigenvalues -- 0.38369 0.40358 0.41863 0.43130 0.43809 Alpha virt. eigenvalues -- 0.44379 0.45319 0.45855 0.46672 0.47486 Alpha virt. eigenvalues -- 0.48247 0.49412 0.49923 0.50976 0.52603 Alpha virt. eigenvalues -- 0.54310 0.56144 0.56944 0.57561 0.58663 Alpha virt. eigenvalues -- 0.61149 0.63131 0.64432 0.69442 0.73084 Alpha virt. eigenvalues -- 0.74731 0.84299 0.85595 0.87079 0.90474 Alpha virt. eigenvalues -- 0.91136 0.93962 0.96176 1.00483 1.02704 Alpha virt. eigenvalues -- 1.19576 1.21866 1.24720 1.29730 1.36466 Alpha virt. eigenvalues -- 1.46456 1.53016 1.77618 3.21898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195758 0.484970 -0.068217 -0.025129 -0.152593 0.396419 2 C 0.484970 5.003515 0.513606 -0.047095 -0.025439 -0.045907 3 C -0.068217 0.513606 4.963763 0.514223 -0.067096 -0.030225 4 C -0.025129 -0.047095 0.514223 4.994180 0.484541 -0.044837 5 C -0.152593 -0.025439 -0.067096 0.484541 5.193194 0.396642 6 N 0.396419 -0.045907 -0.030225 -0.044837 0.396642 6.524083 7 H 0.004260 -0.026103 0.334944 -0.024755 0.004355 -0.000161 8 H 0.328815 -0.028725 0.005417 -0.000396 0.002427 -0.028549 9 H -0.022988 0.325898 -0.015846 0.003915 0.000573 0.003253 10 H 0.000606 0.003852 -0.016570 0.327590 -0.022236 0.003158 11 H 0.002307 -0.000350 0.005455 -0.027981 0.330661 -0.028777 12 Ag -0.010905 0.000950 -0.003905 0.000102 -0.011879 0.151271 13 Ag 0.002591 -0.000152 -0.000042 -0.000179 -0.000532 -0.004668 14 Ag -0.000679 0.000102 0.000300 0.000389 -0.000186 0.001532 15 Ag -0.000763 -0.000171 -0.000040 0.000019 0.002141 -0.004109 16 Ag 0.000022 0.000001 0.000002 0.000000 0.000016 -0.000108 17 Ag 0.000138 0.000045 0.000032 0.000056 0.000125 0.000483 7 8 9 10 11 12 1 C 0.004260 0.328815 -0.022988 0.000606 0.002307 -0.010905 2 C -0.026103 -0.028725 0.325898 0.003852 -0.000350 0.000950 3 C 0.334944 0.005417 -0.015846 -0.016570 0.005455 -0.003905 4 C -0.024755 -0.000396 0.003915 0.327590 -0.027981 0.000102 5 C 0.004355 0.002427 0.000573 -0.022236 0.330661 -0.011879 6 N -0.000161 -0.028549 0.003253 0.003158 -0.028777 0.151271 7 H 0.426019 -0.000056 -0.002051 -0.002079 -0.000053 0.000251 8 H -0.000056 0.477598 0.000105 0.000002 -0.000141 0.004825 9 H -0.002051 0.000105 0.438927 -0.000077 0.000002 0.000884 10 H -0.002079 0.000002 -0.000077 0.426580 -0.000076 0.000878 11 H -0.000053 -0.000141 0.000002 -0.000076 0.466420 0.004428 12 Ag 0.000251 0.004825 0.000884 0.000878 0.004428 18.363531 13 Ag -0.000009 -0.001436 -0.000016 0.000037 0.001014 0.078655 14 Ag -0.000039 0.000044 0.000061 0.000005 0.000164 0.012258 15 Ag -0.000007 0.000931 0.000035 0.000005 -0.001487 0.072213 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000043 -0.005570 17 Ag 0.000001 -0.000042 -0.000017 -0.000019 -0.000064 0.002769 13 14 15 16 17 1 C 0.002591 -0.000679 -0.000763 0.000022 0.000138 2 C -0.000152 0.000102 -0.000171 0.000001 0.000045 3 C -0.000042 0.000300 -0.000040 0.000002 0.000032 4 C -0.000179 0.000389 0.000019 0.000000 0.000056 5 C -0.000532 -0.000186 0.002141 0.000016 0.000125 6 N -0.004668 0.001532 -0.004109 -0.000108 0.000483 7 H -0.000009 -0.000039 -0.000007 0.000000 0.000001 8 H -0.001436 0.000044 0.000931 0.000005 -0.000042 9 H -0.000016 0.000061 0.000035 0.000000 -0.000017 10 H 0.000037 0.000005 0.000005 0.000000 -0.000019 11 H 0.001014 0.000164 -0.001487 0.000043 -0.000064 12 Ag 0.078655 0.012258 0.072213 -0.005570 0.002769 13 Ag 18.458529 0.030802 0.170842 -0.000028 -0.005997 14 Ag 0.030802 18.436724 0.023399 0.118636 0.112116 15 Ag 0.170842 0.023399 18.442026 0.001762 -0.009109 16 Ag -0.000028 0.118636 0.001762 18.447405 0.194957 17 Ag -0.005997 0.112116 -0.009109 0.194957 18.434410 Mulliken atomic charges: 1 1 C -0.134613 2 C -0.158998 3 C -0.135801 4 C -0.154642 5 C -0.134715 6 N -0.289501 7 H 0.285484 8 H 0.239176 9 H 0.267344 10 H 0.278343 11 H 0.248436 12 Ag 0.339244 13 Ag 0.270588 14 Ag 0.264374 15 Ag 0.302312 16 Ag 0.242857 17 Ag 0.270114 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104564 2 C 0.108346 3 C 0.149683 4 C 0.123700 5 C 0.113720 6 N -0.289501 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339244 13 Ag 0.270588 14 Ag 0.264374 15 Ag 0.302312 16 Ag 0.242857 17 Ag 0.270114 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.096118 2 C -0.113143 3 C 0.143623 4 C -0.111471 5 C 0.091288 6 N -0.399301 7 H 0.100235 8 H 0.070406 9 H 0.083515 10 H 0.094264 11 H 0.076570 12 Ag 0.440121 13 Ag 0.299302 14 Ag 0.180713 15 Ag 0.326753 16 Ag 0.321464 17 Ag 0.299543 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166524 2 C -0.029628 3 C 0.243858 4 C -0.017207 5 C 0.167858 6 N -0.399301 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.440121 13 Ag 0.299302 14 Ag 0.180713 15 Ag 0.326753 16 Ag 0.321464 17 Ag 0.299543 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20796.8982 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.2248 Y= 0.2672 Z= -48.9306 Tot= 51.2452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3268 YY= -107.8761 ZZ= 221.8627 XY= -12.0441 XZ= -84.6648 YZ= 3.8924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8801 YY= -118.4294 ZZ= 211.3095 XY= -12.0441 XZ= -84.6648 YZ= 3.8924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -474.4151 YYY= 12.6057 ZZZ= -647.4009 XYY= -131.7982 XXY= -61.1028 XXZ= 354.3973 XZZ= 507.8046 YZZ= -102.1417 YYZ= 479.7672 XYZ= 127.1145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3032.4032 YYYY= -1418.5433 ZZZZ= -5749.6974 XXXY= 205.2315 XXXZ= 2541.2446 YYYX= 363.2190 YYYZ= -424.6356 ZZZX= -2586.8104 ZZZY= 842.2435 XXYY= -622.6562 XXZZ= -2539.8607 YYZZ= -3537.3225 XXYZ= 430.1345 YYXZ= 629.2452 ZZXY= -860.5363 N-N= 1.452068324833D+03 E-N=-5.321019323390D+03 KE= 5.708048920506D+02 Exact polarizability: 215.055 -29.164 207.407 -19.757 10.907 289.187 Approx polarizability: 366.829 -25.375 349.665 -21.202 -3.466 419.245 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 14:24:45 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.98991128D+00 1.05141632D-01-1.92507755D+01 Polarizability= 2.15054682D+02-2.91639399D+01 2.07406978D+02 -1.97570453D+01 1.09073144D+01 2.89186953D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148977 0.000012874 0.000414003 2 6 -0.000149283 0.000143553 -0.000494008 3 6 0.000183141 0.000121808 0.000097575 4 6 0.000079965 0.000030039 0.000389300 5 6 0.000140412 0.000204844 -0.000311800 6 7 -0.000354358 -0.000005618 -0.000151469 7 1 0.000229754 -0.000020547 -0.000036806 8 1 0.000045211 -0.000069504 -0.000167987 9 1 0.000125680 -0.000113815 0.000030434 10 1 0.000113854 -0.000105929 -0.000047404 11 1 0.000131967 -0.000104509 0.000122521 12 47 0.000162289 -0.000052415 0.000239884 13 47 0.001061569 0.000249716 0.000206691 14 47 0.000460228 -0.000585687 -0.000508958 15 47 0.000355935 0.000131789 -0.000009865 16 47 0.000413621 0.000319125 -0.000156230 17 47 0.000630490 -0.000155726 0.000384118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061569 RMS 0.000291625 Leave Link 716 at Sat May 24 14:24:45 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=1 IStep= 2. Leave Link 106 at Sat May 24 14:24:46 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 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 14:24:49 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 14:25:09 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1452.9186551436 hartrees. Leave Link 303 at Sat May 24 14:25:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 14:25:22 2008, MaxMem= 62914560 cpu: 1.7 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53217168880 DIIS: error= 7.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53217168880 IErMin= 1 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 8.35D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=9.40D-03 OVMax= 3.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 1.00D+00 E= -1122.53226760206 Delta-E= -0.000095913253 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53226760206 IErMin= 1 ErrMin= 7.83D-04 ErrMax= 8.91D-04 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 8.35D-05 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: 0.552D+00 0.448D+00 Coeff-En: 0.409D+00 0.591D+00 Coeff: 0.445D+00 0.555D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=5.56D-03 DE=-9.59D-05 OVMax= 1.30D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 4.91D-01 E= -1122.53250247879 Delta-E= -0.000234876735 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53250247879 IErMin= 3 ErrMin= 5.43D-04 ErrMax= 5.43D-04 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 8.35D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: 0.231D+00 0.331D+00 0.438D+00 Coeff-En: 0.000D+00 0.635D-01 0.936D+00 Coeff: 0.230D+00 0.330D+00 0.440D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=1.12D-03 DE=-2.35D-04 OVMax= 2.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 5.57D-01 7.27D-01 E= -1122.53254099535 Delta-E= -0.000038516555 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53254099535 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 6.99D-07 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.585D-01 0.894D-01 0.178D+00 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.584D-01 0.893D-01 0.178D+00 0.674D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=2.75D-04 DE=-3.85D-05 OVMax= 6.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.12D-06 CP: 1.00D+00 5.57D-01 7.27D-01 8.35D-01 E= -1122.53254164036 Delta-E= -0.000000645010 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53254164036 IErMin= 5 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02 0.137D-01 0.547D-01 0.417D+00 0.506D+00 Coeff: 0.863D-02 0.137D-01 0.547D-01 0.417D+00 0.506D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=9.88D-05 DE=-6.45D-07 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 5.54D-01 7.34D-01 8.80D-01 7.65D-01 E= -1122.53254192687 Delta-E= -0.000000286510 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53254192687 IErMin= 6 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03-0.218D-02 0.808D-02 0.141D+00 0.238D+00 0.615D+00 Coeff: -0.129D-03-0.218D-02 0.808D-02 0.141D+00 0.238D+00 0.615D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=2.54D-05 DE=-2.87D-07 OVMax= 3.77D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 5.54D-01 7.36D-01 8.90D-01 7.78D-01 CP: 8.20D-01 E= -1122.53254193722 Delta-E= -0.000000010355 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53254193722 IErMin= 7 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-03-0.302D-02-0.154D-02 0.429D-01 0.959D-01 0.376D+00 Coeff-Com: 0.491D+00 Coeff: -0.898D-03-0.302D-02-0.154D-02 0.429D-01 0.959D-01 0.376D+00 Coeff: 0.491D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.50D-05 DE=-1.04D-08 OVMax= 2.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 5.54D-01 7.37D-01 8.92D-01 7.75D-01 CP: 8.25D-01 6.83D-01 E= -1122.53254193934 Delta-E= -0.000000002116 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53254193934 IErMin= 8 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-03-0.167D-02-0.205D-02 0.103D-01 0.331D-01 0.159D+00 Coeff-Com: 0.313D+00 0.488D+00 Coeff: -0.536D-03-0.167D-02-0.205D-02 0.103D-01 0.331D-01 0.159D+00 Coeff: 0.313D+00 0.488D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=4.89D-06 DE=-2.12D-09 OVMax= 8.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.52D-08 CP: 1.00D+00 5.54D-01 7.37D-01 8.94D-01 7.77D-01 CP: 8.26D-01 7.03D-01 6.98D-01 E= -1122.53254193955 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53254193955 IErMin= 9 ErrMin= 3.91D-07 ErrMax= 3.91D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.461D-03-0.806D-03-0.238D-03 0.481D-02 0.279D-01 Coeff-Com: 0.929D-01 0.262D+00 0.614D+00 Coeff: -0.157D-03-0.461D-03-0.806D-03-0.238D-03 0.481D-02 0.279D-01 Coeff: 0.929D-01 0.262D+00 0.614D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.24D-06 DE=-2.09D-10 OVMax= 2.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 1.00D+00 5.54D-01 7.37D-01 8.94D-01 7.80D-01 CP: 8.26D-01 7.10D-01 7.02D-01 8.21D-01 E= -1122.53254193927 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.53254193955 IErMin=10 ErrMin= 6.06D-08 ErrMax= 6.06D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05-0.271D-04-0.906D-04-0.108D-02-0.116D-02-0.370D-02 Coeff-Com: 0.107D-02 0.458D-01 0.226D+00 0.733D+00 Coeff: -0.406D-05-0.271D-04-0.906D-04-0.108D-02-0.116D-02-0.370D-02 Coeff: 0.107D-02 0.458D-01 0.226D+00 0.733D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=4.96D-07 DE= 2.73D-10 OVMax= 1.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 5.54D-01 7.37D-01 8.94D-01 7.80D-01 CP: 8.27D-01 7.10D-01 7.31D-01 8.78D-01 7.99D-01 E= -1122.53254193887 Delta-E= 0.000000000409 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1122.53254193955 IErMin=11 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 7.76D-14 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-05 0.126D-04 0.126D-04-0.393D-03-0.761D-03-0.309D-02 Coeff-Com: -0.457D-02 0.238D-02 0.495D-01 0.303D+00 0.654D+00 Coeff: 0.694D-05 0.126D-04 0.126D-04-0.393D-03-0.761D-03-0.309D-02 Coeff: -0.457D-02 0.238D-02 0.495D-01 0.303D+00 0.654D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=6.89D-08 DE= 4.09D-10 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -1122.53254194 A.U. after 11 cycles Convg = 0.3645D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708052152107D+02 PE=-5.321858788885D+03 EE= 2.175602376592D+03 Leave Link 502 at Sat May 24 14:34:42 2008, MaxMem= 62914560 cpu: 557.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 14:34:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 14:35:10 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 14:35:11 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 14:52:40 2008, MaxMem= 62914560 cpu: 1044.1 (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= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.213723D+03 2 -0.290388D+02 0.208475D+03 3 -0.202209D+02 0.107040D+02 0.289461D+03 Isotropic polarizability for W= 0.000000 237.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 15:09:17 2008, MaxMem= 62914560 cpu: 993.6 (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 -- -14.60282 -10.46440 -10.46305 -10.43021 -10.42405 Alpha occ. eigenvalues -- -10.42245 -3.89444 -3.89292 -3.87778 -3.87740 Alpha occ. eigenvalues -- -3.85466 -3.85373 -2.53599 -2.53353 -2.53272 Alpha occ. eigenvalues -- -2.53251 -2.53145 -2.53107 -2.51774 -2.51656 Alpha occ. eigenvalues -- -2.51612 -2.51590 -2.51463 -2.51438 -2.49702 Alpha occ. eigenvalues -- -2.49445 -2.49373 -2.49288 -2.49168 -2.49067 Alpha occ. eigenvalues -- -1.18736 -1.02642 -0.99419 -0.86066 -0.85293 Alpha occ. eigenvalues -- -0.75825 -0.71032 -0.68893 -0.66693 -0.65968 Alpha occ. eigenvalues -- -0.64997 -0.64752 -0.64016 -0.63687 -0.63334 Alpha occ. eigenvalues -- -0.63121 -0.62914 -0.62688 -0.62013 -0.61864 Alpha occ. eigenvalues -- -0.61745 -0.61053 -0.60916 -0.60782 -0.60363 Alpha occ. eigenvalues -- -0.60258 -0.59903 -0.59792 -0.59639 -0.59397 Alpha occ. eigenvalues -- -0.59065 -0.58926 -0.58791 -0.58419 -0.58361 Alpha occ. eigenvalues -- -0.57762 -0.57555 -0.57439 -0.57293 -0.56748 Alpha occ. eigenvalues -- -0.56719 -0.55781 -0.53523 -0.51491 -0.51083 Alpha occ. eigenvalues -- -0.48867 -0.46945 Alpha virt. eigenvalues -- -0.36507 -0.34791 -0.33447 -0.31461 -0.26452 Alpha virt. eigenvalues -- -0.26076 -0.25233 -0.24738 -0.23893 -0.23642 Alpha virt. eigenvalues -- -0.22688 -0.21678 -0.20242 -0.18996 -0.16797 Alpha virt. eigenvalues -- -0.16068 -0.15595 -0.15475 -0.15103 -0.13869 Alpha virt. eigenvalues -- -0.12770 -0.12470 -0.11924 -0.11317 -0.10825 Alpha virt. eigenvalues -- -0.10524 -0.10406 -0.09503 -0.09130 -0.08738 Alpha virt. eigenvalues -- -0.07457 -0.07408 -0.06775 -0.06310 -0.05698 Alpha virt. eigenvalues -- -0.05066 -0.05025 -0.04087 -0.03517 -0.03311 Alpha virt. eigenvalues -- -0.01763 -0.01190 -0.00479 0.01719 0.02856 Alpha virt. eigenvalues -- 0.02869 0.03378 0.04614 0.05276 0.07155 Alpha virt. eigenvalues -- 0.09560 0.10589 0.13004 0.13654 0.14587 Alpha virt. eigenvalues -- 0.16963 0.17729 0.18410 0.20214 0.20565 Alpha virt. eigenvalues -- 0.21611 0.22339 0.22840 0.24611 0.25087 Alpha virt. eigenvalues -- 0.25842 0.26788 0.28559 0.28822 0.31113 Alpha virt. eigenvalues -- 0.32602 0.33624 0.34950 0.36115 0.37170 Alpha virt. eigenvalues -- 0.37827 0.39792 0.41318 0.42579 0.43261 Alpha virt. eigenvalues -- 0.43851 0.44818 0.45298 0.46103 0.46939 Alpha virt. eigenvalues -- 0.47697 0.48858 0.49363 0.50435 0.52106 Alpha virt. eigenvalues -- 0.53747 0.55605 0.56441 0.56955 0.58172 Alpha virt. eigenvalues -- 0.60606 0.62565 0.63893 0.68913 0.72507 Alpha virt. eigenvalues -- 0.74223 0.83713 0.85099 0.86498 0.89910 Alpha virt. eigenvalues -- 0.90591 0.93361 0.95578 0.99910 1.02129 Alpha virt. eigenvalues -- 1.19019 1.21391 1.24086 1.29143 1.36009 Alpha virt. eigenvalues -- 1.45884 1.52448 1.77074 3.21342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192062 0.484469 -0.067224 -0.025348 -0.152614 0.395484 2 C 0.484469 4.994961 0.514235 -0.047137 -0.025170 -0.045045 3 C -0.067224 0.514235 4.963870 0.513675 -0.068091 -0.030225 4 C -0.025348 -0.047137 0.513675 5.003047 0.485010 -0.045736 5 C -0.152614 -0.025170 -0.068091 0.485010 5.196608 0.397778 6 N 0.395484 -0.045045 -0.030225 -0.045736 0.397778 6.523914 7 H 0.004343 -0.024949 0.334919 -0.025912 0.004270 -0.000161 8 H 0.330354 -0.027656 0.005460 -0.000353 0.002386 -0.028694 9 H -0.022385 0.327398 -0.016478 0.003868 0.000608 0.003167 10 H 0.000571 0.003899 -0.015986 0.326101 -0.022790 0.003245 11 H 0.002361 -0.000395 0.005405 -0.029170 0.329180 -0.028584 12 Ag -0.010899 0.000931 -0.003901 0.000070 -0.011852 0.151056 13 Ag 0.002646 -0.000167 -0.000036 -0.000188 -0.000587 -0.004642 14 Ag -0.000610 0.000110 0.000295 0.000404 -0.000282 0.001606 15 Ag -0.000683 -0.000156 -0.000043 0.000028 0.002083 -0.004172 16 Ag 0.000023 0.000001 0.000002 -0.000001 0.000014 -0.000111 17 Ag 0.000148 0.000048 0.000034 0.000057 0.000122 0.000484 7 8 9 10 11 12 1 C 0.004343 0.330354 -0.022385 0.000571 0.002361 -0.010899 2 C -0.024949 -0.027656 0.327398 0.003899 -0.000395 0.000931 3 C 0.334919 0.005460 -0.016478 -0.015986 0.005405 -0.003901 4 C -0.025912 -0.000353 0.003868 0.326101 -0.029170 0.000070 5 C 0.004270 0.002386 0.000608 -0.022790 0.329180 -0.011852 6 N -0.000161 -0.028694 0.003167 0.003245 -0.028584 0.151056 7 H 0.426297 -0.000054 -0.002080 -0.002046 -0.000056 0.000251 8 H -0.000054 0.467386 -0.000036 0.000002 -0.000141 0.004213 9 H -0.002080 -0.000036 0.428474 -0.000077 0.000002 0.000804 10 H -0.002046 0.000002 -0.000077 0.437235 0.000064 0.000963 11 H -0.000056 -0.000141 0.000002 0.000064 0.476369 0.005125 12 Ag 0.000251 0.004213 0.000804 0.000963 0.005125 18.363544 13 Ag -0.000011 -0.001406 -0.000011 0.000041 0.001072 0.077132 14 Ag -0.000039 0.000060 0.000059 0.000003 0.000114 0.012393 15 Ag -0.000006 0.000880 0.000031 0.000001 -0.001534 0.073953 16 Ag 0.000000 0.000004 0.000000 0.000000 0.000046 -0.005627 17 Ag 0.000001 -0.000038 -0.000016 -0.000019 -0.000067 0.002754 13 14 15 16 17 1 C 0.002646 -0.000610 -0.000683 0.000023 0.000148 2 C -0.000167 0.000110 -0.000156 0.000001 0.000048 3 C -0.000036 0.000295 -0.000043 0.000002 0.000034 4 C -0.000188 0.000404 0.000028 -0.000001 0.000057 5 C -0.000587 -0.000282 0.002083 0.000014 0.000122 6 N -0.004642 0.001606 -0.004172 -0.000111 0.000484 7 H -0.000011 -0.000039 -0.000006 0.000000 0.000001 8 H -0.001406 0.000060 0.000880 0.000004 -0.000038 9 H -0.000011 0.000059 0.000031 0.000000 -0.000016 10 H 0.000041 0.000003 0.000001 0.000000 -0.000019 11 H 0.001072 0.000114 -0.001534 0.000046 -0.000067 12 Ag 0.077132 0.012393 0.073953 -0.005627 0.002754 13 Ag 18.431866 0.031554 0.170881 0.000551 -0.005191 14 Ag 0.031554 18.436356 0.021833 0.119448 0.111488 15 Ag 0.170881 0.021833 18.469263 0.000924 -0.009701 16 Ag 0.000551 0.119448 0.000924 18.453736 0.195044 17 Ag -0.005191 0.111488 -0.009701 0.195044 18.428100 Mulliken atomic charges: 1 1 C -0.132698 2 C -0.155377 3 C -0.135912 4 C -0.158414 5 C -0.136675 6 N -0.289366 7 H 0.285232 8 H 0.247632 9 H 0.276673 10 H 0.268791 11 H 0.240207 12 Ag 0.339090 13 Ag 0.296497 14 Ag 0.265206 15 Ag 0.276418 16 Ag 0.235945 17 Ag 0.276751 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.114934 2 C 0.121296 3 C 0.149320 4 C 0.110377 5 C 0.103531 6 N -0.289366 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339090 13 Ag 0.296497 14 Ag 0.265206 15 Ag 0.276418 16 Ag 0.235945 17 Ag 0.276751 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.099274 2 C -0.110505 3 C 0.143496 4 C -0.114513 5 C 0.088619 6 N -0.399485 7 H 0.099966 8 H 0.077686 9 H 0.092965 10 H 0.084728 11 H 0.069462 12 Ag 0.440017 13 Ag 0.327097 14 Ag 0.180427 15 Ag 0.298966 16 Ag 0.314530 17 Ag 0.307270 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176960 2 C -0.017540 3 C 0.243462 4 C -0.029784 5 C 0.158081 6 N -0.399485 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.440017 13 Ag 0.327097 14 Ag 0.180427 15 Ag 0.298966 16 Ag 0.314530 17 Ag 0.307270 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20799.2475 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.3349 Y= -0.5918 Z= -48.8865 Tot= 50.9482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6740 YY= -108.1263 ZZ= 221.3001 XY= -13.4305 XZ= -80.8526 YZ= 7.8561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.1739 YY= -117.6263 ZZ= 211.8002 XY= -13.4305 XZ= -80.8526 YZ= 7.8561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -485.7206 YYY= 5.7347 ZZZ= -640.3078 XYY= -132.3083 XXY= -63.9014 XXZ= 364.7331 XZZ= 481.2409 YZZ= -128.4501 YYZ= 480.1103 XYZ= 133.5646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.3485 YYYY= -1421.4215 ZZZZ= -5828.4372 XXXY= 199.2317 XXXZ= 2596.7992 YYYX= 351.2007 YYYZ= -385.4433 ZZZX= -2392.3750 ZZZY= 1023.0439 XXYY= -623.4221 XXZZ= -2622.3140 YYZZ= -3530.8941 XXYZ= 439.9996 YYXZ= 627.0319 ZZXY= -903.2240 N-N= 1.452918655144D+03 E-N=-5.321858783047D+03 KE= 5.708052152107D+02 Exact polarizability: 213.723 -29.039 208.475 -20.221 10.704 289.461 Approx polarizability: 364.323 -25.158 351.750 -21.867 -3.640 419.690 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 15:09:19 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.63977031D+00-2.32817521D-01-1.92334135D+01 Polarizability= 2.13722595D+02-2.90387516D+01 2.08474641D+02 -2.02209272D+01 1.07039621D+01 2.89460721D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210613 -0.000013651 -0.000166804 2 6 -0.000059628 0.000047470 0.000257948 3 6 -0.000120759 -0.000037124 0.000111111 4 6 -0.000120662 0.000168749 -0.000306718 5 6 -0.000016411 -0.000032869 0.000302782 6 7 0.000011861 0.000324458 -0.000124750 7 1 0.000016555 -0.000266290 -0.000037001 8 1 0.000094195 -0.000207265 0.000046553 9 1 0.000102517 -0.000234299 -0.000063315 10 1 0.000112430 -0.000248022 -0.000003299 11 1 0.000083231 -0.000166240 -0.000129590 12 47 0.000053163 -0.000159999 0.000189186 13 47 -0.000125727 -0.000357066 -0.000022579 14 47 0.000585328 -0.000426252 -0.000595200 15 47 -0.000243427 -0.001057579 0.000215090 16 47 -0.000267156 -0.000238255 -0.000052538 17 47 0.000105104 -0.000875219 0.000379125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057579 RMS 0.000287242 Leave Link 716 at Sat May 24 15:09:20 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 Sat May 24 15:09:21 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 15:09:23 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= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 15:09:41 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1452.9161747007 hartrees. Leave Link 303 at Sat May 24 15:09:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 15:09:43 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.53277474603 DIIS: error= 7.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.53277474603 IErMin= 1 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 8.35D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=9.48D-03 OVMax= 3.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.96D-04 CP: 1.00D+00 E= -1122.53287640458 Delta-E= -0.000101658541 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.53287640458 IErMin= 1 ErrMin= 7.83D-04 ErrMax= 8.91D-04 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 8.35D-05 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: 0.549D+00 0.451D+00 Coeff-En: 0.402D+00 0.598D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=5.24D-03 DE=-1.02D-04 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 4.92D-01 E= -1122.53310232577 Delta-E= -0.000225921196 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.53310232577 IErMin= 3 ErrMin= 5.60D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 8.35D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: 0.230D+00 0.336D+00 0.434D+00 Coeff-En: 0.000D+00 0.762D-01 0.924D+00 Coeff: 0.228D+00 0.335D+00 0.437D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=1.09D-03 DE=-2.26D-04 OVMax= 2.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 5.60D-01 7.22D-01 E= -1122.53314229585 Delta-E= -0.000039970081 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.53314229585 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 7.21D-07 BMatP= 3.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.579D-01 0.911D-01 0.179D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.579D-01 0.910D-01 0.178D+00 0.673D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=2.74D-04 DE=-4.00D-05 OVMax= 6.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.21D-06 CP: 1.00D+00 5.61D-01 7.22D-01 8.37D-01 E= -1122.53314295936 Delta-E= -0.000000663506 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.53314295936 IErMin= 5 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 7.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-02 0.147D-01 0.562D-01 0.418D+00 0.502D+00 Coeff: 0.886D-02 0.147D-01 0.562D-01 0.418D+00 0.502D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=9.43D-05 DE=-6.64D-07 OVMax= 2.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 5.58D-01 7.30D-01 8.79D-01 7.70D-01 E= -1122.53314324925 Delta-E= -0.000000289893 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.53314324925 IErMin= 6 ErrMin= 9.39D-06 ErrMax= 9.39D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.152D-02 0.100D-01 0.151D+00 0.249D+00 0.592D+00 Coeff: 0.161D-03-0.152D-02 0.100D-01 0.151D+00 0.249D+00 0.592D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=3.31D-05 DE=-2.90D-07 OVMax= 4.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 5.57D-01 7.32D-01 8.90D-01 7.83D-01 CP: 8.27D-01 E= -1122.53314325950 Delta-E= -0.000000010252 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.53314325950 IErMin= 7 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-03-0.307D-02-0.123D-02 0.462D-01 0.102D+00 0.380D+00 Coeff-Com: 0.477D+00 Coeff: -0.882D-03-0.307D-02-0.123D-02 0.462D-01 0.102D+00 0.380D+00 Coeff: 0.477D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.71D-05 DE=-1.03D-08 OVMax= 2.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 5.57D-01 7.33D-01 8.92D-01 7.81D-01 CP: 8.31D-01 6.65D-01 E= -1122.53314326251 Delta-E= -0.000000003003 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.53314326251 IErMin= 8 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03-0.171D-02-0.213D-02 0.961D-02 0.329D-01 0.155D+00 Coeff-Com: 0.293D+00 0.514D+00 Coeff: -0.540D-03-0.171D-02-0.213D-02 0.961D-02 0.329D-01 0.155D+00 Coeff: 0.293D+00 0.514D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=4.36D-06 DE=-3.00D-09 OVMax= 7.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.76D-08 CP: 1.00D+00 5.57D-01 7.33D-01 8.94D-01 7.83D-01 CP: 8.32D-01 6.83D-01 7.06D-01 E= -1122.53314326278 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.53314326278 IErMin= 9 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03-0.486D-03-0.823D-03-0.136D-03 0.535D-02 0.290D-01 Coeff-Com: 0.841D-01 0.256D+00 0.627D+00 Coeff: -0.162D-03-0.486D-03-0.823D-03-0.136D-03 0.535D-02 0.290D-01 Coeff: 0.841D-01 0.256D+00 0.627D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=1.35D-06 DE=-2.69D-10 OVMax= 3.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.47D-08 CP: 1.00D+00 5.57D-01 7.33D-01 8.94D-01 7.86D-01 CP: 8.32D-01 6.87D-01 7.09D-01 8.23D-01 E= -1122.53314326273 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.53314326278 IErMin=10 ErrMin= 6.07D-08 ErrMax= 6.07D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-05-0.286D-04-0.848D-04-0.102D-02-0.107D-02-0.327D-02 Coeff-Com: -0.642D-04 0.396D-01 0.232D+00 0.734D+00 Coeff: -0.465D-05-0.286D-04-0.848D-04-0.102D-02-0.107D-02-0.327D-02 Coeff: -0.642D-04 0.396D-01 0.232D+00 0.734D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=5.19D-07 DE= 4.46D-11 OVMax= 1.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 1.00D+00 5.57D-01 7.33D-01 8.94D-01 7.86D-01 CP: 8.33D-01 6.87D-01 7.33D-01 8.87D-01 8.00D-01 E= -1122.53314326336 Delta-E= -0.000000000625 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.53314326336 IErMin=11 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 8.47D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-05 0.112D-04 0.117D-04-0.381D-03-0.747D-03-0.286D-02 Coeff-Com: -0.444D-02 0.103D-02 0.534D-01 0.312D+00 0.642D+00 Coeff: 0.643D-05 0.112D-04 0.117D-04-0.381D-03-0.747D-03-0.286D-02 Coeff: -0.444D-02 0.103D-02 0.534D-01 0.312D+00 0.642D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=8.92D-08 DE=-6.25D-10 OVMax= 1.64D-07 SCF Done: E(RB+HF-LYP) = -1122.53314326 A.U. after 11 cycles Convg = 0.3667D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708058133788D+02 PE=-5.321778660129D+03 EE= 2.175523528787D+03 Leave Link 502 at Sat May 24 15:18:59 2008, MaxMem= 62914560 cpu: 553.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 15:19:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 15:19:27 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 15:19:28 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 15:36:56 2008, MaxMem= 62914560 cpu: 1043.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.212435D+03 2 -0.280061D+02 0.205562D+03 3 -0.183845D+02 0.930019D+01 0.287180D+03 Isotropic polarizability for W= 0.000000 235.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 15:53:27 2008, MaxMem= 62914560 cpu: 986.8 (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 -- -14.60215 -10.46390 -10.46297 -10.43057 -10.42397 Alpha occ. eigenvalues -- -10.42279 -3.89064 -3.88898 -3.87990 -3.87522 Alpha occ. eigenvalues -- -3.86064 -3.85975 -2.53217 -2.52968 -2.52893 Alpha occ. eigenvalues -- -2.52873 -2.52756 -2.52724 -2.51975 -2.51822 Alpha occ. eigenvalues -- -2.51679 -2.51433 -2.51389 -2.51229 -2.50293 Alpha occ. eigenvalues -- -2.50040 -2.49976 -2.49874 -2.49750 -2.49676 Alpha occ. eigenvalues -- -1.18693 -1.02652 -0.99400 -0.86053 -0.85296 Alpha occ. eigenvalues -- -0.75806 -0.71022 -0.68896 -0.66532 -0.65952 Alpha occ. eigenvalues -- -0.64834 -0.64448 -0.63853 -0.63568 -0.63083 Alpha occ. eigenvalues -- -0.63001 -0.62799 -0.62416 -0.62141 -0.61786 Alpha occ. eigenvalues -- -0.61665 -0.61429 -0.60595 -0.60526 -0.60514 Alpha occ. eigenvalues -- -0.60402 -0.60049 -0.59668 -0.59524 -0.59368 Alpha occ. eigenvalues -- -0.59280 -0.58965 -0.58766 -0.58729 -0.58204 Alpha occ. eigenvalues -- -0.58182 -0.58065 -0.57843 -0.57814 -0.57343 Alpha occ. eigenvalues -- -0.57278 -0.56284 -0.53355 -0.51389 -0.51085 Alpha occ. eigenvalues -- -0.48855 -0.47374 Alpha virt. eigenvalues -- -0.36057 -0.34858 -0.33640 -0.31517 -0.26469 Alpha virt. eigenvalues -- -0.26394 -0.25322 -0.24418 -0.23671 -0.23456 Alpha virt. eigenvalues -- -0.22843 -0.22240 -0.20362 -0.18911 -0.17571 Alpha virt. eigenvalues -- -0.15885 -0.15302 -0.15078 -0.14884 -0.13793 Alpha virt. eigenvalues -- -0.13264 -0.12450 -0.12116 -0.11111 -0.10600 Alpha virt. eigenvalues -- -0.10479 -0.09975 -0.09497 -0.09301 -0.08807 Alpha virt. eigenvalues -- -0.08215 -0.08000 -0.06934 -0.06189 -0.05959 Alpha virt. eigenvalues -- -0.05282 -0.05045 -0.04407 -0.03553 -0.02941 Alpha virt. eigenvalues -- -0.01721 -0.01512 -0.00765 0.01803 0.02402 Alpha virt. eigenvalues -- 0.02903 0.03670 0.04656 0.05320 0.07063 Alpha virt. eigenvalues -- 0.09607 0.10558 0.13181 0.13841 0.14519 Alpha virt. eigenvalues -- 0.17002 0.17814 0.18448 0.20125 0.20602 Alpha virt. eigenvalues -- 0.21600 0.22421 0.22880 0.24722 0.25160 Alpha virt. eigenvalues -- 0.25821 0.26819 0.27965 0.28786 0.30838 Alpha virt. eigenvalues -- 0.32292 0.33527 0.35042 0.36049 0.37168 Alpha virt. eigenvalues -- 0.37567 0.39607 0.41304 0.42812 0.43408 Alpha virt. eigenvalues -- 0.43825 0.44797 0.45219 0.46050 0.46985 Alpha virt. eigenvalues -- 0.47654 0.48791 0.49318 0.50316 0.51865 Alpha virt. eigenvalues -- 0.53643 0.55390 0.56121 0.56919 0.57986 Alpha virt. eigenvalues -- 0.60968 0.62683 0.63644 0.68769 0.72750 Alpha virt. eigenvalues -- 0.74331 0.83807 0.85025 0.86425 0.89861 Alpha virt. eigenvalues -- 0.90589 0.93430 0.95562 0.99917 1.02062 Alpha virt. eigenvalues -- 1.19086 1.21249 1.24712 1.29078 1.35052 Alpha virt. eigenvalues -- 1.45972 1.52625 1.76806 3.21599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193422 0.484705 -0.068147 -0.024997 -0.152945 0.397006 2 C 0.484705 5.002978 0.513984 -0.047508 -0.025177 -0.045838 3 C -0.068147 0.513984 4.965288 0.514319 -0.067509 -0.030287 4 C -0.024997 -0.047508 0.514319 4.997615 0.484518 -0.045179 5 C -0.152945 -0.025177 -0.067509 0.484518 5.192486 0.397749 6 N 0.397006 -0.045838 -0.030287 -0.045179 0.397749 6.523456 7 H 0.004285 -0.025864 0.334693 -0.025048 0.004341 -0.000162 8 H 0.329505 -0.028744 0.005416 -0.000398 0.002487 -0.028410 9 H -0.022609 0.326156 -0.016195 0.003903 0.000578 0.003237 10 H 0.000595 0.003862 -0.016636 0.327171 -0.022138 0.003183 11 H 0.002393 -0.000373 0.005434 -0.028506 0.330626 -0.028560 12 Ag -0.010701 0.001010 -0.003858 0.000200 -0.011555 0.149237 13 Ag 0.002568 -0.000157 -0.000047 -0.000187 -0.000590 -0.004458 14 Ag -0.000558 0.000107 0.000302 0.000358 -0.000202 0.001336 15 Ag -0.000806 -0.000176 -0.000051 0.000022 0.002054 -0.003730 16 Ag 0.000021 0.000001 0.000002 -0.000001 0.000014 -0.000106 17 Ag 0.000107 0.000033 0.000024 0.000052 0.000126 0.000507 7 8 9 10 11 12 1 C 0.004285 0.329505 -0.022609 0.000595 0.002393 -0.010701 2 C -0.025864 -0.028744 0.326156 0.003862 -0.000373 0.001010 3 C 0.334693 0.005416 -0.016195 -0.016636 0.005434 -0.003858 4 C -0.025048 -0.000398 0.003903 0.327171 -0.028506 0.000200 5 C 0.004341 0.002487 0.000578 -0.022138 0.330626 -0.011555 6 N -0.000162 -0.028410 0.003237 0.003183 -0.028560 0.149237 7 H 0.428915 -0.000056 -0.002042 -0.002056 -0.000054 0.000258 8 H -0.000056 0.473845 0.000081 0.000002 -0.000139 0.004610 9 H -0.002042 0.000081 0.437612 -0.000077 0.000002 0.000879 10 H -0.002056 0.000002 -0.000077 0.430207 -0.000034 0.000913 11 H -0.000054 -0.000139 0.000002 -0.000034 0.467417 0.004509 12 Ag 0.000258 0.004610 0.000879 0.000913 0.004509 18.360680 13 Ag -0.000009 -0.001441 -0.000016 0.000038 0.001010 0.079149 14 Ag -0.000040 0.000086 0.000056 0.000000 0.000209 0.015346 15 Ag -0.000007 0.000909 0.000034 0.000004 -0.001541 0.073006 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000043 -0.005650 17 Ag 0.000002 -0.000047 -0.000017 -0.000019 -0.000071 0.002405 13 14 15 16 17 1 C 0.002568 -0.000558 -0.000806 0.000021 0.000107 2 C -0.000157 0.000107 -0.000176 0.000001 0.000033 3 C -0.000047 0.000302 -0.000051 0.000002 0.000024 4 C -0.000187 0.000358 0.000022 -0.000001 0.000052 5 C -0.000590 -0.000202 0.002054 0.000014 0.000126 6 N -0.004458 0.001336 -0.003730 -0.000106 0.000507 7 H -0.000009 -0.000040 -0.000007 0.000000 0.000002 8 H -0.001441 0.000086 0.000909 0.000005 -0.000047 9 H -0.000016 0.000056 0.000034 0.000000 -0.000017 10 H 0.000038 0.000000 0.000004 0.000000 -0.000019 11 H 0.001010 0.000209 -0.001541 0.000043 -0.000071 12 Ag 0.079149 0.015346 0.073006 -0.005650 0.002405 13 Ag 18.433979 0.039752 0.164171 0.000459 -0.005996 14 Ag 0.039752 18.422196 0.032597 0.109782 0.106320 15 Ag 0.164171 0.032597 18.417347 0.002300 -0.008970 16 Ag 0.000459 0.109782 0.002300 18.456190 0.201356 17 Ag -0.005996 0.106320 -0.008970 0.201356 18.472718 Mulliken atomic charges: 1 1 C -0.133844 2 C -0.159000 3 C -0.136732 4 C -0.156336 5 C -0.134861 6 N -0.288981 7 H 0.282846 8 H 0.242289 9 H 0.268416 10 H 0.274983 11 H 0.247636 12 Ag 0.339563 13 Ag 0.291776 14 Ag 0.272353 15 Ag 0.322835 16 Ag 0.235585 17 Ag 0.231472 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108445 2 C 0.109417 3 C 0.146114 4 C 0.118648 5 C 0.112774 6 N -0.288981 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.339563 13 Ag 0.291776 14 Ag 0.272353 15 Ag 0.322835 16 Ag 0.235585 17 Ag 0.231472 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.098437 2 C -0.112961 3 C 0.142636 4 C -0.112518 5 C 0.092440 6 N -0.401088 7 H 0.097381 8 H 0.072848 9 H 0.084712 10 H 0.091046 11 H 0.075720 12 Ag 0.437532 13 Ag 0.321286 14 Ag 0.202909 15 Ag 0.347522 16 Ag 0.309218 17 Ag 0.252879 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.171286 2 C -0.028249 3 C 0.240017 4 C -0.021472 5 C 0.168160 6 N -0.401088 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.437532 13 Ag 0.321286 14 Ag 0.202909 15 Ag 0.347522 16 Ag 0.309218 17 Ag 0.252879 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20802.0076 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0613 Y= 1.3959 Z= -48.7908 Tot= 50.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9728 YY= -108.2941 ZZ= 219.0543 XY= -9.8456 XZ= -77.8917 YZ= -2.9637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2353 YY= -116.5566 ZZ= 210.7918 XY= -9.8456 XZ= -77.8917 YZ= -2.9637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -492.3859 YYY= 22.6721 ZZZ= -616.6232 XYY= -138.4106 XXY= -51.4373 XXZ= 377.4769 XZZ= 457.9477 YZZ= -54.6185 YYZ= 484.7517 XYZ= 111.6639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.5475 YYYY= -1424.2945 ZZZZ= -6061.8241 XXXY= 242.4237 XXXZ= 2656.7348 YYYX= 385.0304 YYYZ= -488.9861 ZZZX= -2208.8367 ZZZY= 497.6070 XXYY= -647.1520 XXZZ= -2720.6401 YYZZ= -3586.7179 XXYZ= 361.4758 YYXZ= 676.2698 ZZXY= -741.7206 N-N= 1.452916174701D+03 E-N=-5.321778662746D+03 KE= 5.708058133788D+02 Exact polarizability: 212.435 -28.006 205.562 -18.384 9.300 287.180 Approx polarizability: 360.485 -22.912 345.067 -17.672 -7.709 416.641 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 15:53:29 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.53214325D+00 5.49190082D-01-1.91957631D+01 Polarizability= 2.12435122D+02-2.80061438D+01 2.05561857D+02 -1.83844760D+01 9.30019424D+00 2.87179659D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193209 0.000008524 0.000147611 2 6 0.000055825 -0.000053305 -0.000254485 3 6 0.000122770 0.000042924 -0.000107571 4 6 0.000103464 -0.000166599 0.000305328 5 6 0.000021935 0.000038952 -0.000283741 6 7 -0.000013499 -0.000322166 0.000098350 7 1 -0.000027809 0.000267785 0.000041323 8 1 -0.000103151 0.000209258 -0.000051628 9 1 -0.000122418 0.000233843 0.000062532 10 1 -0.000109992 0.000249583 0.000011300 11 1 -0.000075171 0.000169092 0.000130827 12 47 -0.000026817 0.000169462 -0.000160382 13 47 0.000126420 0.000345376 -0.000004003 14 47 -0.000613105 0.000448925 0.000610794 15 47 0.000264096 0.001127648 -0.000213033 16 47 0.000280003 0.000234611 0.000014133 17 47 -0.000075761 0.000775539 -0.000347354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127648 RMS 0.000287182 Leave Link 716 at Sat May 24 15:53:29 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 Sat May 24 15:53:30 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 15:53:33 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 15:53:51 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1450.2938899608 hartrees. Leave Link 303 at Sat May 24 15:53:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 24 15:53:53 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.56878227261 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.56878227261 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.31D-04 MaxDP=1.15D-02 OVMax= 3.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 1.00D+00 E= -1122.56903664491 Delta-E= -0.000254372299 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.56903664491 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: 0.535D+00 0.465D+00 Coeff-En: 0.240D+00 0.760D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=7.58D-03 DE=-2.54D-04 OVMax= 1.63D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 1.00D+00 5.92D-01 E= -1122.56916487289 Delta-E= -0.000128227989 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.56916487289 IErMin= 3 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.162D+00 0.431D+00 0.407D+00 Coeff-En: 0.000D+00 0.346D+00 0.654D+00 Coeff: 0.160D+00 0.430D+00 0.409D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.57D-05 MaxDP=2.35D-03 DE=-1.28D-04 OVMax= 4.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 1.00D+00 7.06D-01 6.50D-01 E= -1122.56929083109 Delta-E= -0.000125958191 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.56929083109 IErMin= 4 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.483D-01 0.180D+00 0.212D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.482D-01 0.179D+00 0.212D+00 0.561D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=6.20D-04 DE=-1.26D-04 OVMax= 9.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 7.16D-01 6.29D-01 7.64D-01 E= -1122.56929300337 Delta-E= -0.000002172287 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.56929300337 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 2.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.732D-02 0.584D-01 0.837D-01 0.408D+00 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.269D+00 0.731D+00 Coeff: 0.731D-02 0.584D-01 0.836D-01 0.408D+00 0.443D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=2.83D-04 DE=-2.17D-06 OVMax= 3.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 7.14D-01 6.37D-01 7.93D-01 7.21D-01 E= -1122.56929404628 Delta-E= -0.000001042913 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.56929404628 IErMin= 6 ErrMin= 5.83D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.321D-02 0.974D-02 0.121D+00 0.163D+00 0.704D+00 Coeff: -0.130D-02 0.321D-02 0.974D-02 0.121D+00 0.163D+00 0.704D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.71D-05 DE=-1.04D-06 OVMax= 5.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 7.14D-01 6.40D-01 8.15D-01 7.05D-01 CP: 8.79D-01 E= -1122.56929406968 Delta-E= -0.000000023397 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.56929406968 IErMin= 7 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03-0.203D-02-0.474D-03 0.333D-01 0.535D-01 0.327D+00 Coeff-Com: 0.589D+00 Coeff: -0.890D-03-0.203D-02-0.474D-03 0.333D-01 0.535D-01 0.327D+00 Coeff: 0.589D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=9.10D-06 DE=-2.34D-08 OVMax= 1.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 7.14D-01 6.41D-01 8.17D-01 7.06D-01 CP: 8.85D-01 8.45D-01 E= -1122.56929407054 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.56929407054 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.119D-02-0.118D-02 0.536D-03 0.747D-02 0.642D-01 Coeff-Com: 0.276D+00 0.655D+00 Coeff: -0.216D-03-0.119D-02-0.118D-02 0.536D-03 0.747D-02 0.642D-01 Coeff: 0.276D+00 0.655D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=3.76D-06 DE=-8.59D-10 OVMax= 8.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 7.14D-01 6.41D-01 8.18D-01 7.11D-01 CP: 8.86D-01 8.64D-01 7.22D-01 E= -1122.56929407078 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1122.56929407078 IErMin= 9 ErrMin= 8.90D-07 ErrMax= 8.90D-07 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04-0.547D-03-0.615D-03-0.217D-02 0.837D-03 0.130D-01 Coeff-Com: 0.115D+00 0.393D+00 0.482D+00 Coeff: -0.623D-04-0.547D-03-0.615D-03-0.217D-02 0.837D-03 0.130D-01 Coeff: 0.115D+00 0.393D+00 0.482D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.55D-06 DE=-2.41D-10 OVMax= 3.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 7.14D-01 6.41D-01 8.18D-01 7.12D-01 CP: 8.87D-01 8.64D-01 7.70D-01 7.25D-01 E= -1122.56929407057 Delta-E= 0.000000000214 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1122.56929407078 IErMin=10 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-05-0.120D-03-0.128D-03-0.996D-03-0.374D-03-0.117D-02 Coeff-Com: 0.174D-01 0.959D-01 0.214D+00 0.675D+00 Coeff: -0.568D-05-0.120D-03-0.128D-03-0.996D-03-0.374D-03-0.117D-02 Coeff: 0.174D-01 0.959D-01 0.214D+00 0.675D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=3.28D-07 DE= 2.14D-10 OVMax= 1.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 7.14D-01 6.41D-01 8.17D-01 7.12D-01 CP: 8.88D-01 8.67D-01 7.85D-01 7.22D-01 7.32D-01 E= -1122.56929407145 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.56929407145 IErMin=11 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-05-0.341D-05-0.892D-06-0.295D-03-0.309D-03-0.209D-02 Coeff-Com: -0.245D-02 0.483D-02 0.485D-01 0.319D+00 0.633D+00 Coeff: 0.436D-05-0.341D-05-0.892D-06-0.295D-03-0.309D-03-0.209D-02 Coeff: -0.245D-02 0.483D-02 0.485D-01 0.319D+00 0.633D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=9.85D-08 DE=-8.77D-10 OVMax= 2.71D-07 SCF Done: E(RB+HF-LYP) = -1122.56929407 A.U. after 11 cycles Convg = 0.4890D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.708188115718D+02 PE=-5.319249824899D+03 EE= 2.175567829295D+03 Leave Link 502 at Sat May 24 16:03:18 2008, MaxMem= 62914560 cpu: 559.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 16:03:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 16:03:46 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 16:03:47 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 16:21:14 2008, MaxMem= 62914560 cpu: 1043.4 (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= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.213537D+03 2 -0.294153D+02 0.207606D+03 3 -0.201337D+02 0.110996D+02 0.283755D+03 Isotropic polarizability for W= 0.000000 234.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 16:37:42 2008, MaxMem= 62914560 cpu: 983.9 (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 -- -14.59494 -10.45805 -10.45800 -10.42746 -10.41961 Alpha occ. eigenvalues -- -10.41960 -3.87149 -3.87128 -3.85967 -3.85654 Alpha occ. eigenvalues -- -3.83368 -3.83215 -2.51353 -2.51096 -2.51056 Alpha occ. eigenvalues -- -2.50975 -2.50965 -2.50923 -2.49883 -2.49842 Alpha occ. eigenvalues -- -2.49691 -2.49628 -2.49470 -2.49337 -2.47584 Alpha occ. eigenvalues -- -2.47341 -2.47223 -2.47149 -2.47055 -2.46923 Alpha occ. eigenvalues -- -1.18090 -1.02257 -0.98907 -0.85569 -0.84880 Alpha occ. eigenvalues -- -0.75305 -0.70553 -0.68494 -0.65476 -0.65310 Alpha occ. eigenvalues -- -0.63270 -0.63057 -0.62360 -0.62001 -0.61278 Alpha occ. eigenvalues -- -0.61017 -0.60953 -0.60510 -0.59883 -0.59727 Alpha occ. eigenvalues -- -0.59702 -0.58931 -0.58700 -0.58562 -0.58452 Alpha occ. eigenvalues -- -0.58363 -0.58244 -0.58134 -0.57934 -0.57771 Alpha occ. eigenvalues -- -0.57586 -0.57164 -0.56852 -0.56522 -0.56255 Alpha occ. eigenvalues -- -0.55645 -0.55390 -0.55352 -0.55170 -0.54618 Alpha occ. eigenvalues -- -0.54596 -0.53665 -0.51595 -0.50636 -0.50199 Alpha occ. eigenvalues -- -0.48399 -0.44822 Alpha virt. eigenvalues -- -0.34242 -0.32592 -0.31389 -0.29252 -0.25870 Alpha virt. eigenvalues -- -0.23920 -0.23236 -0.23064 -0.22513 -0.21808 Alpha virt. eigenvalues -- -0.20561 -0.19685 -0.18064 -0.17261 -0.14684 Alpha virt. eigenvalues -- -0.14368 -0.13690 -0.13414 -0.12875 -0.11613 Alpha virt. eigenvalues -- -0.10769 -0.10297 -0.09814 -0.09195 -0.08829 Alpha virt. eigenvalues -- -0.08609 -0.08426 -0.07681 -0.07306 -0.06744 Alpha virt. eigenvalues -- -0.05410 -0.05305 -0.05003 -0.04527 -0.04245 Alpha virt. eigenvalues -- -0.03663 -0.02874 -0.02564 -0.01956 -0.01170 Alpha virt. eigenvalues -- -0.01011 -0.00533 0.01242 0.02973 0.04485 Alpha virt. eigenvalues -- 0.04831 0.05329 0.05493 0.06209 0.07847 Alpha virt. eigenvalues -- 0.10836 0.10966 0.13477 0.14824 0.15143 Alpha virt. eigenvalues -- 0.17493 0.18405 0.19191 0.20348 0.21137 Alpha virt. eigenvalues -- 0.22219 0.23608 0.24257 0.26215 0.26668 Alpha virt. eigenvalues -- 0.26825 0.28031 0.29523 0.30680 0.32870 Alpha virt. eigenvalues -- 0.34573 0.35493 0.36370 0.37597 0.38151 Alpha virt. eigenvalues -- 0.39911 0.41515 0.42574 0.44035 0.44546 Alpha virt. eigenvalues -- 0.45440 0.46674 0.46777 0.47686 0.48505 Alpha virt. eigenvalues -- 0.49175 0.50142 0.50675 0.52044 0.54071 Alpha virt. eigenvalues -- 0.55782 0.57298 0.58350 0.58704 0.59825 Alpha virt. eigenvalues -- 0.62836 0.63843 0.65983 0.70930 0.74411 Alpha virt. eigenvalues -- 0.76341 0.85422 0.86587 0.86909 0.90119 Alpha virt. eigenvalues -- 0.91219 0.94038 0.95851 1.00377 1.02303 Alpha virt. eigenvalues -- 1.19616 1.23172 1.26237 1.29863 1.37851 Alpha virt. eigenvalues -- 1.46771 1.54680 1.79202 3.22759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189979 0.483255 -0.068119 -0.024390 -0.154964 0.400358 2 C 0.483255 5.005898 0.515192 -0.048657 -0.024411 -0.046054 3 C -0.068119 0.515192 4.969376 0.515130 -0.068132 -0.030463 4 C -0.024390 -0.048657 0.515130 5.006380 0.483359 -0.045981 5 C -0.154964 -0.024411 -0.068132 0.483359 5.191180 0.401840 6 N 0.400358 -0.046054 -0.030463 -0.045981 0.401840 6.517419 7 H 0.004324 -0.025531 0.333781 -0.025476 0.004326 -0.000170 8 H 0.330933 -0.029628 0.005398 -0.000436 0.002761 -0.027883 9 H -0.021839 0.326110 -0.016816 0.003914 0.000585 0.003228 10 H 0.000578 0.003901 -0.016876 0.326132 -0.021715 0.003230 11 H 0.002696 -0.000439 0.005383 -0.030148 0.331090 -0.027923 12 Ag -0.009840 0.001018 -0.003840 0.000166 -0.010663 0.141848 13 Ag 0.002516 -0.000151 -0.000045 -0.000189 -0.000664 -0.004260 14 Ag -0.000756 0.000148 0.000278 0.000442 -0.000447 0.002634 15 Ag -0.000820 -0.000164 -0.000050 0.000035 0.001983 -0.003596 16 Ag 0.000020 0.000001 0.000002 -0.000001 0.000014 -0.000098 17 Ag 0.000146 0.000040 0.000033 0.000050 0.000135 0.000379 7 8 9 10 11 12 1 C 0.004324 0.330933 -0.021839 0.000578 0.002696 -0.009840 2 C -0.025531 -0.029628 0.326110 0.003901 -0.000439 0.001018 3 C 0.333781 0.005398 -0.016816 -0.016876 0.005383 -0.003840 4 C -0.025476 -0.000436 0.003914 0.326132 -0.030148 0.000166 5 C 0.004326 0.002761 0.000585 -0.021715 0.331090 -0.010663 6 N -0.000170 -0.027883 0.003228 0.003230 -0.027923 0.141848 7 H 0.437556 -0.000057 -0.002002 -0.001994 -0.000057 0.000285 8 H -0.000057 0.467260 0.000108 0.000002 -0.000133 0.004306 9 H -0.002002 0.000108 0.438468 -0.000079 0.000002 0.000897 10 H -0.001994 0.000002 -0.000079 0.437938 0.000084 0.000994 11 H -0.000057 -0.000133 0.000002 0.000084 0.467390 0.004679 12 Ag 0.000285 0.004306 0.000897 0.000994 0.004679 18.366296 13 Ag -0.000009 -0.001364 -0.000022 0.000041 0.000983 0.085184 14 Ag -0.000037 -0.000013 0.000047 -0.000013 0.000030 0.011553 15 Ag -0.000006 0.000844 0.000033 -0.000005 -0.001475 0.080225 16 Ag 0.000000 0.000004 0.000000 0.000000 0.000042 -0.005834 17 Ag 0.000001 -0.000036 -0.000016 -0.000018 -0.000055 0.001651 13 14 15 16 17 1 C 0.002516 -0.000756 -0.000820 0.000020 0.000146 2 C -0.000151 0.000148 -0.000164 0.000001 0.000040 3 C -0.000045 0.000278 -0.000050 0.000002 0.000033 4 C -0.000189 0.000442 0.000035 -0.000001 0.000050 5 C -0.000664 -0.000447 0.001983 0.000014 0.000135 6 N -0.004260 0.002634 -0.003596 -0.000098 0.000379 7 H -0.000009 -0.000037 -0.000006 0.000000 0.000001 8 H -0.001364 -0.000013 0.000844 0.000004 -0.000036 9 H -0.000022 0.000047 0.000033 0.000000 -0.000016 10 H 0.000041 -0.000013 -0.000005 0.000000 -0.000018 11 H 0.000983 0.000030 -0.001475 0.000042 -0.000055 12 Ag 0.085184 0.011553 0.080225 -0.005834 0.001651 13 Ag 18.427016 0.031887 0.165698 0.000655 -0.005576 14 Ag 0.031887 18.434525 0.024002 0.116402 0.114756 15 Ag 0.165698 0.024002 18.436494 0.001700 -0.009316 16 Ag 0.000655 0.116402 0.001700 18.427738 0.195381 17 Ag -0.005576 0.114756 -0.009316 0.195381 18.454857 Mulliken atomic charges: 1 1 C -0.134076 2 C -0.160527 3 C -0.140231 4 C -0.160330 5 C -0.136278 6 N -0.284508 7 H 0.275066 8 H 0.247935 9 H 0.267381 10 H 0.267800 11 H 0.247851 12 Ag 0.331074 13 Ag 0.298303 14 Ag 0.264564 15 Ag 0.304417 16 Ag 0.263972 17 Ag 0.247586 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.113859 2 C 0.106854 3 C 0.134834 4 C 0.107471 5 C 0.111573 6 N -0.284508 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.331074 13 Ag 0.298303 14 Ag 0.264564 15 Ag 0.304417 16 Ag 0.263972 17 Ag 0.247586 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.104999 2 C -0.113412 3 C 0.136470 4 C -0.114919 5 C 0.097227 6 N -0.403336 7 H 0.088751 8 H 0.076749 9 H 0.083689 10 H 0.083926 11 H 0.074846 12 Ag 0.432852 13 Ag 0.326819 14 Ag 0.178594 15 Ag 0.326155 16 Ag 0.345640 17 Ag 0.274948 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181748 2 C -0.029723 3 C 0.225221 4 C -0.030992 5 C 0.172073 6 N -0.403336 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.432852 13 Ag 0.326819 14 Ag 0.178594 15 Ag 0.326155 16 Ag 0.345640 17 Ag 0.274948 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20791.0012 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.2915 Y= 0.3550 Z= -50.2101 Tot= 52.2056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9110 YY= -108.1037 ZZ= 232.6061 XY= -11.8402 XZ= -82.5743 YZ= 3.2359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.1081 YY= -121.3008 ZZ= 219.4089 XY= -11.8402 XZ= -82.5743 YZ= 3.2359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -487.1810 YYY= 13.8884 ZZZ= -755.1240 XYY= -134.8200 XXY= -58.5393 XXZ= 360.2499 XZZ= 499.6979 YZZ= -100.0775 YYZ= 478.8278 XYZ= 125.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3082.7052 YYYY= -1421.5320 ZZZZ= -4731.1095 XXXY= 217.2120 XXXZ= 2587.9586 YYYX= 366.7880 YYYZ= -432.9784 ZZZX= -2612.3833 ZZZY= 855.7547 XXYY= -633.2998 XXZZ= -2566.2891 YYZZ= -3521.3245 XXYZ= 411.9818 YYXZ= 642.2900 ZZXY= -858.0546 N-N= 1.450293889961D+03 E-N=-5.319249823269D+03 KE= 5.708188115718D+02 Exact polarizability: 213.537 -29.415 207.606 -20.134 11.100 283.755 Approx polarizability: 363.795 -25.929 349.751 -21.599 -3.223 412.564 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 16:37:44 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.62269018D+00 1.39685211D-01-1.97541818D+01 Polarizability= 2.13536658D+02-2.94153332D+01 2.07605679D+02 -2.01336530D+01 1.10996156D+01 2.83755074D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551351 0.000459031 -0.000402969 2 6 0.000238631 0.000066240 0.000439799 3 6 -0.000098718 0.000116474 -0.000573134 4 6 -0.000092824 -0.000165581 0.000551685 5 6 -0.000694163 -0.000290637 -0.000342955 6 7 0.000264160 -0.000242028 0.001590295 7 1 0.000037882 -0.000041310 -0.000034030 8 1 0.000089098 0.000032125 -0.000167229 9 1 -0.000030161 -0.000065224 -0.000127705 10 1 0.000058439 -0.000016696 -0.000139088 11 1 -0.000073776 -0.000089071 -0.000120924 12 47 -0.000454733 0.000427360 -0.002161452 13 47 -0.000121994 0.000023984 -0.000401859 14 47 0.000558255 -0.000649055 -0.000158050 15 47 -0.000027135 0.000127013 -0.000394084 16 47 0.000014396 0.000156808 -0.001194402 17 47 -0.000218708 0.000150568 -0.000143349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161452 RMS 0.000500781 Leave Link 716 at Sat May 24 16:37:45 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 Sat May 24 16:37:46 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. 196 basis functions, 470 primitive gaussians, 208 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1452.9174149221 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 24 16:37:49 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1085 NPtTot= 200892 NUsed= 205810 NTot= 205826 NSgBfM= 208 208 208 208. Leave Link 302 at Sat May 24 16:38:07 2008, MaxMem= 62914560 cpu: 17.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1455.5409398835 hartrees. Leave Link 303 at Sat May 24 16:38:08 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 Sat May 24 16:38:09 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205809 words used for storage of precomputed grid. IEnd= 365664 IEndB= 365664 NGot= 62914560 MDV= 62609009 LenX= 62609009 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1122.49616416223 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1122.49616416223 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.34D-04 MaxDP=1.19D-02 OVMax= 3.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 1.00D+00 E= -1122.49642381694 Delta-E= -0.000259654714 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1122.49642381694 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: 0.536D+00 0.464D+00 Coeff-En: 0.236D+00 0.764D+00 Coeff: 0.303D+00 0.697D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=8.14D-03 DE=-2.60D-04 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 5.88D-01 E= -1122.49654904335 Delta-E= -0.000125226410 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1122.49654904335 IErMin= 3 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.165D+00 0.433D+00 0.402D+00 Coeff-En: 0.000D+00 0.352D+00 0.648D+00 Coeff: 0.163D+00 0.432D+00 0.405D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=2.55D-03 DE=-1.25D-04 OVMax= 4.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 1.00D+00 7.03D-01 6.41D-01 E= -1122.49667903916 Delta-E= -0.000129995808 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1122.49667903916 IErMin= 4 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.497D-01 0.179D+00 0.208D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.496D-01 0.179D+00 0.208D+00 0.563D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=6.27D-04 DE=-1.30D-04 OVMax= 9.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 7.12D-01 6.26D-01 7.71D-01 E= -1122.49668104608 Delta-E= -0.000002006919 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1122.49668104608 IErMin= 5 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.43D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.783D-02 0.581D-01 0.830D-01 0.416D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.290D+00 0.710D+00 Coeff: 0.782D-02 0.580D-01 0.829D-01 0.416D+00 0.436D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=2.94D-04 DE=-2.01D-06 OVMax= 3.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 7.11D-01 6.33D-01 8.01D-01 7.08D-01 E= -1122.49668216356 Delta-E= -0.000001117474 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1122.49668216356 IErMin= 6 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.253D-02 0.935D-02 0.122D+00 0.158D+00 0.709D+00 Coeff: -0.130D-02 0.253D-02 0.935D-02 0.122D+00 0.158D+00 0.709D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.70D-05 DE=-1.12D-06 OVMax= 5.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.98D-07 CP: 1.00D+00 7.10D-01 6.36D-01 8.22D-01 6.93D-01 CP: 8.84D-01 E= -1122.49668218530 Delta-E= -0.000000021745 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1122.49668218530 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-03-0.218D-02-0.453D-03 0.323D-01 0.495D-01 0.318D+00 Coeff-Com: 0.604D+00 Coeff: -0.863D-03-0.218D-02-0.453D-03 0.323D-01 0.495D-01 0.318D+00 Coeff: 0.604D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=8.74D-06 DE=-2.17D-08 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 7.10D-01 6.37D-01 8.24D-01 6.94D-01 CP: 8.89D-01 8.59D-01 E= -1122.49668218757 Delta-E= -0.000000002265 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1122.49668218757 IErMin= 8 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03-0.125D-02-0.115D-02 0.484D-03 0.677D-02 0.642D-01 Coeff-Com: 0.297D+00 0.634D+00 Coeff: -0.219D-03-0.125D-02-0.115D-02 0.484D-03 0.677D-02 0.642D-01 Coeff: 0.297D+00 0.634D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.83D-06 DE=-2.27D-09 OVMax= 9.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 7.10D-01 6.37D-01 8.25D-01 6.99D-01 CP: 8.91D-01 8.76D-01 7.12D-01 E= -1122.49668218747 Delta-E= 0.000000000097 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1122.49668218757 IErMin= 9 ErrMin= 8.73D-07 ErrMax= 8.73D-07 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04-0.548D-03-0.590D-03-0.227D-02 0.393D-03 0.117D-01 Coeff-Com: 0.122D+00 0.378D+00 0.492D+00 Coeff: -0.612D-04-0.548D-03-0.590D-03-0.227D-02 0.393D-03 0.117D-01 Coeff: 0.122D+00 0.378D+00 0.492D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=1.68D-06 DE= 9.73D-11 OVMax= 3.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 7.10D-01 6.37D-01 8.25D-01 7.00D-01 CP: 8.92D-01 8.77D-01 7.60D-01 7.38D-01 E= -1122.49668218803 Delta-E= -0.000000000563 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1122.49668218803 IErMin=10 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-05-0.121D-03-0.128D-03-0.104D-02-0.489D-03-0.149D-02 Coeff-Com: 0.197D-01 0.973D-01 0.222D+00 0.665D+00 Coeff: -0.509D-05-0.121D-03-0.128D-03-0.104D-02-0.489D-03-0.149D-02 Coeff: 0.197D-01 0.973D-01 0.222D+00 0.665D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.36D-07 DE=-5.63D-10 OVMax= 1.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 7.10D-01 6.37D-01 8.25D-01 7.00D-01 CP: 8.92D-01 8.81D-01 7.73D-01 7.30D-01 7.23D-01 E= -1122.49668218854 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1122.49668218854 IErMin=11 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-05-0.227D-05-0.222D-05-0.290D-03-0.313D-03-0.211D-02 Coeff-Com: -0.232D-02 0.566D-02 0.462D-01 0.306D+00 0.647D+00 Coeff: 0.480D-05-0.227D-05-0.222D-05-0.290D-03-0.313D-03-0.211D-02 Coeff: -0.232D-02 0.566D-02 0.462D-01 0.306D+00 0.647D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=1.11D-07 DE=-5.11D-10 OVMax= 2.31D-07 SCF Done: E(RB+HF-LYP) = -1122.49668219 A.U. after 11 cycles Convg = 0.4979D-08 -V/T = 2.9666 S**2 = 0.0000 KE= 5.707914829680D+02 PE=-5.324387577127D+03 EE= 2.175558472087D+03 Leave Link 502 at Sat May 24 16:47:25 2008, MaxMem= 62914560 cpu: 553.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 196 NOA= 77 NOB= 77 NVA= 119 NVB= 119 Leave Link 801 at Sat May 24 16:47:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 17. Will process 18 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 24150 LenC2= 3710 LenP2D= 15690. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat May 24 16:47:53 2008, MaxMem= 62914560 cpu: 26.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 17. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat May 24 16:47:54 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914456. G2DrvN: will do 18 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 Sat May 24 17:05:23 2008, MaxMem= 62914560 cpu: 1044.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914456 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.212647D+03 2 -0.275812D+02 0.206209D+03 3 -0.183880D+02 0.881208D+01 0.294312D+03 Isotropic polarizability for W= 0.000000 237.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat May 24 17:21:54 2008, MaxMem= 62914560 cpu: 987.5 (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 -- -14.61026 -10.46946 -10.46907 -10.43346 -10.42736 Alpha occ. eigenvalues -- -10.42694 -3.91218 -3.91197 -3.90109 -3.89290 Alpha occ. eigenvalues -- -3.88208 -3.88073 -2.55420 -2.55170 -2.55119 Alpha occ. eigenvalues -- -2.55045 -2.55022 -2.54995 -2.54097 -2.53937 Alpha occ. eigenvalues -- -2.53799 -2.53204 -2.53151 -2.52989 -2.52421 Alpha occ. eigenvalues -- -2.52180 -2.52079 -2.51986 -2.51904 -2.51765 Alpha occ. eigenvalues -- -1.19356 -1.03050 -0.99927 -0.86562 -0.85724 Alpha occ. eigenvalues -- -0.76351 -0.71516 -0.69359 -0.68199 -0.66744 Alpha occ. eigenvalues -- -0.66557 -0.66464 -0.65472 -0.65230 -0.65132 Alpha occ. eigenvalues -- -0.65052 -0.64554 -0.64454 -0.64072 -0.63869 Alpha occ. eigenvalues -- -0.63737 -0.63541 -0.62786 -0.62694 -0.62628 Alpha occ. eigenvalues -- -0.62613 -0.62182 -0.61514 -0.61394 -0.61339 Alpha occ. eigenvalues -- -0.60991 -0.60708 -0.60424 -0.60264 -0.60199 Alpha occ. eigenvalues -- -0.60170 -0.59931 -0.59891 -0.59462 -0.59380 Alpha occ. eigenvalues -- -0.59087 -0.58381 -0.55395 -0.52518 -0.51532 Alpha occ. eigenvalues -- -0.49486 -0.49336 Alpha virt. eigenvalues -- -0.38305 -0.37041 -0.35708 -0.33740 -0.28545 Alpha virt. eigenvalues -- -0.27641 -0.27033 -0.26523 -0.25542 -0.24990 Alpha virt. eigenvalues -- -0.24273 -0.24109 -0.22520 -0.20759 -0.19708 Alpha virt. eigenvalues -- -0.17586 -0.17275 -0.17112 -0.17011 -0.15714 Alpha virt. eigenvalues -- -0.15394 -0.14549 -0.14411 -0.13520 -0.12674 Alpha virt. eigenvalues -- -0.12456 -0.12215 -0.11599 -0.11113 -0.10407 Alpha virt. eigenvalues -- -0.10344 -0.09955 -0.09040 -0.08243 -0.07956 Alpha virt. eigenvalues -- -0.07064 -0.06605 -0.05931 -0.05329 -0.04210 Alpha virt. eigenvalues -- -0.03130 -0.02153 -0.01237 -0.00058 0.00378 Alpha virt. eigenvalues -- 0.01070 0.02387 0.03896 0.04173 0.06407 Alpha virt. eigenvalues -- 0.08595 0.10313 0.12596 0.12697 0.13987 Alpha virt. eigenvalues -- 0.16465 0.17084 0.17628 0.19884 0.19990 Alpha virt. eigenvalues -- 0.20671 0.21070 0.21589 0.22909 0.23385 Alpha virt. eigenvalues -- 0.25090 0.25914 0.25991 0.27886 0.29291 Alpha virt. eigenvalues -- 0.30351 0.31576 0.33643 0.34124 0.35521 Alpha virt. eigenvalues -- 0.36687 0.37699 0.39974 0.41212 0.41837 Alpha virt. eigenvalues -- 0.42052 0.43056 0.43770 0.44582 0.45216 Alpha virt. eigenvalues -- 0.46273 0.47602 0.48256 0.48948 0.49994 Alpha virt. eigenvalues -- 0.51576 0.53698 0.54180 0.55000 0.56701 Alpha virt. eigenvalues -- 0.58748 0.61265 0.61746 0.66768 0.70815 Alpha virt. eigenvalues -- 0.72255 0.81914 0.83370 0.86328 0.89643 Alpha virt. eigenvalues -- 0.89959 0.92763 0.95279 0.99443 1.01894 Alpha virt. eigenvalues -- 1.18340 1.19428 1.22652 1.28383 1.33289 Alpha virt. eigenvalues -- 1.44979 1.50494 1.74689 3.20182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195846 0.485583 -0.067205 -0.025978 -0.150592 0.392090 2 C 0.485583 4.992268 0.512938 -0.045913 -0.025961 -0.044765 3 C -0.067205 0.512938 4.960087 0.512781 -0.067423 -0.030063 4 C -0.025978 -0.045913 0.512781 4.994480 0.485839 -0.044869 5 C -0.150592 -0.025961 -0.067423 0.485839 5.198268 0.393615 6 N 0.392090 -0.044765 -0.030063 -0.044869 0.393615 6.529727 7 H 0.004299 -0.025256 0.335619 -0.025457 0.004281 -0.000154 8 H 0.328922 -0.026781 0.005479 -0.000315 0.002105 -0.029242 9 H -0.023112 0.327405 -0.015885 0.003859 0.000603 0.003175 10 H 0.000590 0.003862 -0.015773 0.327109 -0.023171 0.003197 11 H 0.002049 -0.000328 0.005457 -0.027531 0.328713 -0.029246 12 Ag -0.011824 0.000892 -0.003924 0.000072 -0.012816 0.158329 13 Ag 0.002698 -0.000169 -0.000038 -0.000185 -0.000507 -0.004849 14 Ag -0.000400 0.000076 0.000322 0.000329 -0.000028 0.000331 15 Ag -0.000664 -0.000167 -0.000043 0.000018 0.002162 -0.004325 16 Ag 0.000023 0.000001 0.000002 -0.000001 0.000014 -0.000121 17 Ag 0.000109 0.000040 0.000026 0.000056 0.000111 0.000611 7 8 9 10 11 12 1 C 0.004299 0.328922 -0.023112 0.000590 0.002049 -0.011824 2 C -0.025256 -0.026781 0.327405 0.003862 -0.000328 0.000892 3 C 0.335619 0.005479 -0.015885 -0.015773 0.005457 -0.003924 4 C -0.025457 -0.000315 0.003859 0.327109 -0.027531 0.000072 5 C 0.004281 0.002105 0.000603 -0.023171 0.328713 -0.012816 6 N -0.000154 -0.029242 0.003175 0.003197 -0.029246 0.158329 7 H 0.417862 -0.000053 -0.002118 -0.002104 -0.000054 0.000227 8 H -0.000053 0.473892 -0.000065 0.000002 -0.000147 0.004542 9 H -0.002118 -0.000065 0.427610 -0.000076 0.000002 0.000788 10 H -0.002104 0.000002 -0.000076 0.429488 -0.000057 0.000883 11 H -0.000054 -0.000147 0.000002 -0.000057 0.476330 0.004975 12 Ag 0.000227 0.004542 0.000788 0.000883 0.004975 18.360821 13 Ag -0.000011 -0.001483 -0.000004 0.000039 0.001101 0.071072 14 Ag -0.000042 0.000156 0.000068 0.000017 0.000296 0.015473 15 Ag -0.000007 0.000947 0.000032 0.000011 -0.001602 0.066642 16 Ag 0.000000 0.000005 0.000000 0.000000 0.000047 -0.005507 17 Ag 0.000002 -0.000048 -0.000018 -0.000021 -0.000084 0.003565 13 14 15 16 17 1 C 0.002698 -0.000400 -0.000664 0.000023 0.000109 2 C -0.000169 0.000076 -0.000167 0.000001 0.000040 3 C -0.000038 0.000322 -0.000043 0.000002 0.000026 4 C -0.000185 0.000329 0.000018 -0.000001 0.000056 5 C -0.000507 -0.000028 0.002162 0.000014 0.000111 6 N -0.004849 0.000331 -0.004325 -0.000121 0.000611 7 H -0.000011 -0.000042 -0.000007 0.000000 0.000002 8 H -0.001483 0.000156 0.000947 0.000005 -0.000048 9 H -0.000004 0.000068 0.000032 0.000000 -0.000018 10 H 0.000039 0.000017 0.000011 0.000000 -0.000021 11 H 0.001101 0.000296 -0.001602 0.000047 -0.000084 12 Ag 0.071072 0.015473 0.066642 -0.005507 0.003565 13 Ag 18.438882 0.039278 0.169333 0.000335 -0.005615 14 Ag 0.039278 18.423863 0.030846 0.112268 0.103347 15 Ag 0.169333 0.030846 18.448938 0.001547 -0.009398 16 Ag 0.000335 0.112268 0.001547 18.483992 0.201061 17 Ag -0.005615 0.103347 -0.009398 0.201061 18.445438 Mulliken atomic charges: 1 1 C -0.132434 2 C -0.153725 3 C -0.132356 4 C -0.154296 5 C -0.135211 6 N -0.293440 7 H 0.292967 8 H 0.242086 9 H 0.277736 10 H 0.276003 11 H 0.240079 12 Ag 0.345791 13 Ag 0.290124 14 Ag 0.273799 15 Ag 0.295728 16 Ag 0.206332 17 Ag 0.260816 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.109652 2 C 0.124011 3 C 0.160611 4 C 0.121707 5 C 0.104868 6 N -0.293440 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.345791 13 Ag 0.290124 14 Ag 0.273799 15 Ag 0.295728 16 Ag 0.206332 17 Ag 0.260816 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C 0.091037 2 C -0.109750 3 C 0.149671 4 C -0.111824 5 C 0.082136 6 N -0.392452 7 H 0.108803 8 H 0.074163 9 H 0.093906 10 H 0.091749 11 H 0.070716 12 Ag 0.441452 13 Ag 0.320832 14 Ag 0.205658 15 Ag 0.321380 16 Ag 0.276142 17 Ag 0.286380 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165200 2 C -0.015844 3 C 0.258474 4 C -0.020075 5 C 0.152852 6 N -0.392452 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.441452 13 Ag 0.320832 14 Ag 0.205658 15 Ag 0.321380 16 Ag 0.276142 17 Ag 0.286380 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 20810.4472 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.1064 Y= 0.4506 Z= -47.4385 Tot= 49.4935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7396 YY= -108.2375 ZZ= 207.4130 XY= -11.4479 XZ= -76.1096 YZ= 1.6358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.2182 YY= -112.7161 ZZ= 202.9343 XY= -11.4479 XZ= -76.1096 YZ= 1.6358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -490.9217 YYY= 14.5179 ZZZ= -497.8945 XYY= -135.7318 XXY= -56.8716 XXZ= 382.1978 XZZ= 438.6277 YZZ= -82.7358 YYZ= 485.5716 XYZ= 119.6419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3099.1691 YYYY= -1422.6550 ZZZZ= -7203.4269 XXXY= 224.0874 XXXZ= 2666.3053 YYYX= 368.9742 YYYZ= -441.3235 ZZZX= -1978.1139 ZZZY= 661.7474 XXYY= -636.6623 XXZZ= -2779.8092 YYZZ= -3593.5648 XXYZ= 389.9121 YYXZ= 660.0048 ZZXY= -786.9378 N-N= 1.455540939883D+03 E-N=-5.324387575409D+03 KE= 5.707914829680D+02 Exact polarizability: 212.647 -27.581 206.209 -18.388 8.812 294.312 Approx polarizability: 361.083 -22.032 346.564 -17.778 -8.339 425.724 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 24 17:21:56 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.54989508D+00 1.77279011D-01-1.86637559D+01 Polarizability= 2.12646574D+02-2.75812131D+01 2.06209245D+02 -1.83880081D+01 8.81208464D+00 2.94312000D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617886 -0.000491167 0.000367295 2 6 -0.000254479 -0.000053724 -0.000438958 3 6 0.000098982 -0.000104705 0.000601506 4 6 0.000075990 0.000167909 -0.000562842 5 6 0.000752878 0.000314714 0.000337954 6 7 -0.000252910 0.000232357 -0.001584552 7 1 -0.000041300 0.000036310 0.000082062 8 1 -0.000096635 -0.000026508 0.000157721 9 1 0.000001062 0.000061635 0.000133459 10 1 -0.000047961 0.000021858 0.000151023 11 1 0.000078477 0.000087919 0.000118007 12 47 0.000470393 -0.000417744 0.002170625 13 47 0.000127227 -0.000032637 0.000383382 14 47 -0.000588293 0.000669850 0.000201083 15 47 0.000045421 -0.000121841 0.000401001 16 47 0.000004218 -0.000154435 0.001071314 17 47 0.000244818 -0.000189792 0.000189374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170625 RMS 0.000502310 Leave Link 716 at Sat May 24 17:21:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.65D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.53D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 2.87D-01 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 1.94D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.988415D+03 K= 2 block: 1 2 1 0.341117D+03 2 -0.272983D+03 0.770689D+03 K= 3 block: 1 2 3 1 0.236779D+03 2 -0.485711D+03 0.370774D+03 3 -0.461281D+03 0.604684D+03 -0.279324D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 18 EMax= 2.54D-02 Leave Link 106 at Sat May 24 17:21:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.58546890D+00 1.59562071D-01-1.92139245D+01 Polarizability= 2.13050454D+02-2.84354192D+01 2.06820744D+02 -1.92605752D+01 9.95858652D+00 2.88227511D+02 HyperPolar =-9.88414740D+02 3.41117062D+02-2.72982850D+02 7.70689384D+02 2.36779483D+02-4.85710637D+02 3.70774224D+02-4.61280541D+02 6.04684021D+02 -2.79324212D+03 Full mass-weighted force constant matrix: Low frequencies --- -6.5743 -0.0002 0.0001 0.0002 2.2341 3.7508 Low frequencies --- 6.0026 7.8790 13.6045 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 83.1120435 92.9937289 32.6501599 Diagonal vibrational hyperpolarizability: -1825.3287887 3466.4917400 824.8147240 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 -- -4.6571 5.9466 13.4637 Red. masses -- 4.1480 22.4915 12.6734 Frc consts -- 0.0001 0.0005 0.0014 IR Inten -- 0.0017 0.0372 0.3587 Raman Activ -- 5.5490 1.8418 2.4785 Depolar (P) -- 0.7500 0.7500 0.7431 Depolar (U) -- 0.8571 0.8571 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.21 0.06 0.18 -0.10 -0.02 -0.12 0.13 0.09 2 6 -0.10 0.22 0.06 0.21 -0.08 -0.02 -0.19 0.21 0.12 3 6 0.02 0.01 0.00 0.13 0.11 -0.01 -0.22 0.25 0.15 4 6 0.14 -0.20 -0.06 0.01 0.26 0.00 -0.19 0.21 0.15 5 6 0.13 -0.19 -0.06 -0.02 0.23 0.00 -0.12 0.13 0.13 6 7 0.00 0.01 0.00 0.07 0.05 -0.01 -0.08 0.09 0.10 7 1 0.03 0.01 0.00 0.15 0.13 -0.01 -0.28 0.31 0.17 8 1 -0.20 0.37 0.11 0.25 -0.24 -0.03 -0.09 0.10 0.07 9 1 -0.20 0.38 0.11 0.30 -0.20 -0.03 -0.22 0.23 0.11 10 1 0.24 -0.36 -0.11 -0.06 0.40 0.01 -0.21 0.23 0.18 11 1 0.21 -0.34 -0.11 -0.10 0.34 0.01 -0.09 0.10 0.13 12 47 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 0.06 13 47 0.00 -0.03 0.00 -0.02 -0.05 0.03 0.05 -0.05 0.03 14 47 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.03 15 47 -0.03 0.00 0.00 -0.06 -0.01 -0.03 0.05 -0.05 0.02 16 47 0.04 0.03 0.01 0.23 0.17 0.06 -0.07 0.07 -0.06 17 47 -0.02 -0.01 -0.01 -0.23 -0.17 -0.04 0.02 -0.05 -0.16 4 5 6 A A A Frequencies -- 22.2200 25.1563 27.5952 Red. masses -- 45.1357 15.6095 24.0354 Frc consts -- 0.0131 0.0058 0.0108 IR Inten -- 0.4606 0.3419 0.6623 Raman Activ -- 1.8003 0.9932 2.1926 Depolar (P) -- 0.7470 0.7447 0.7286 Depolar (U) -- 0.8552 0.8537 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.09 -0.07 -0.04 -0.12 -0.05 0.03 -0.01 2 6 -0.14 -0.15 -0.09 -0.16 -0.18 -0.13 -0.20 0.17 0.04 3 6 -0.20 -0.15 0.03 -0.19 -0.27 -0.01 -0.26 0.22 0.11 4 6 -0.16 -0.08 0.14 -0.12 -0.21 0.12 -0.17 0.13 0.13 5 6 -0.06 -0.01 0.13 -0.03 -0.07 0.12 -0.02 0.00 0.08 6 7 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.04 -0.05 0.01 7 1 -0.27 -0.21 0.03 -0.25 -0.38 -0.02 -0.38 0.33 0.15 8 1 0.00 -0.07 -0.18 -0.05 0.03 -0.22 0.00 -0.01 -0.07 9 1 -0.17 -0.20 -0.18 -0.21 -0.22 -0.23 -0.27 0.23 0.02 10 1 -0.20 -0.08 0.23 -0.14 -0.27 0.22 -0.21 0.16 0.19 11 1 -0.03 0.04 0.21 0.02 -0.02 0.22 0.06 -0.08 0.10 12 47 0.12 0.09 0.01 0.12 0.16 0.00 0.19 -0.15 -0.05 13 47 0.18 -0.22 -0.04 -0.03 -0.02 0.15 -0.05 0.03 0.15 14 47 0.26 0.26 -0.02 -0.04 -0.05 0.02 -0.11 0.05 -0.21 15 47 -0.21 0.17 0.08 -0.02 -0.03 -0.18 -0.01 0.00 0.07 16 47 -0.10 -0.17 -0.06 0.00 0.03 0.02 0.11 -0.07 -0.08 17 47 -0.16 -0.07 0.02 0.03 0.00 -0.01 -0.05 0.09 0.07 7 8 9 A A A Frequencies -- 45.5548 59.5142 66.1956 Red. masses -- 31.2949 94.4442 67.5756 Frc consts -- 0.0383 0.1971 0.1745 IR Inten -- 1.0856 0.1207 0.5696 Raman Activ -- 0.3248 4.6607 1.3054 Depolar (P) -- 0.3618 0.2730 0.5897 Depolar (U) -- 0.5314 0.4289 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.20 0.01 -0.04 0.12 0.06 0.08 -0.05 2 6 -0.12 0.13 -0.15 0.05 -0.03 0.11 -0.01 -0.05 -0.06 3 6 -0.19 0.20 -0.08 0.07 -0.02 0.07 -0.03 -0.11 0.03 4 6 -0.10 0.10 -0.07 0.04 -0.02 0.04 0.01 -0.04 0.14 5 6 0.05 -0.06 -0.13 -0.01 -0.03 0.05 0.07 0.08 0.15 6 7 0.11 -0.11 -0.19 -0.02 -0.04 0.08 0.10 0.14 0.05 7 1 -0.30 0.32 -0.04 0.10 -0.01 0.07 -0.07 -0.22 0.03 8 1 0.08 -0.09 -0.25 -0.01 -0.05 0.15 0.07 0.14 -0.12 9 1 -0.18 0.19 -0.16 0.07 -0.03 0.14 -0.04 -0.09 -0.15 10 1 -0.14 0.14 -0.02 0.05 -0.01 0.01 0.00 -0.09 0.22 11 1 0.13 -0.14 -0.12 -0.03 -0.03 0.02 0.11 0.14 0.23 12 47 0.21 -0.19 -0.22 -0.01 -0.10 0.07 0.15 0.16 0.04 13 47 -0.02 0.02 -0.06 0.15 -0.29 -0.11 0.30 -0.19 -0.29 14 47 0.02 -0.02 0.22 -0.03 0.25 -0.02 -0.41 -0.30 -0.09 15 47 -0.04 0.06 -0.03 0.37 -0.36 -0.27 -0.01 0.17 0.20 16 47 -0.15 0.13 0.16 -0.17 0.19 0.04 -0.03 0.08 0.05 17 47 0.01 -0.03 0.03 -0.33 0.33 0.25 -0.02 0.07 0.06 10 11 12 A A A Frequencies -- 90.7415 92.7198 97.2011 Red. masses -- 24.5183 31.6868 96.5554 Frc consts -- 0.1189 0.1605 0.5375 IR Inten -- 0.5092 1.6291 2.9796 Raman Activ -- 2.7379 1.5033 3.4504 Depolar (P) -- 0.2615 0.5219 0.6993 Depolar (U) -- 0.4145 0.6859 0.8230 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.18 0.00 0.17 -0.24 -0.01 -0.03 -0.07 2 6 0.03 -0.03 0.19 -0.05 0.02 -0.27 -0.02 0.02 -0.06 3 6 0.00 -0.04 0.26 -0.04 -0.09 -0.18 -0.03 0.06 -0.07 4 6 0.05 -0.05 0.30 -0.01 -0.01 -0.07 -0.02 0.03 -0.09 5 6 0.13 -0.04 0.29 0.03 0.15 -0.06 -0.01 -0.03 -0.10 6 7 0.15 -0.03 0.22 0.04 0.23 -0.14 0.00 -0.05 -0.08 7 1 -0.06 -0.04 0.27 -0.07 -0.22 -0.20 -0.04 0.10 -0.06 8 1 0.13 -0.01 0.14 0.00 0.25 -0.31 0.00 -0.06 -0.07 9 1 -0.01 -0.02 0.15 -0.08 -0.03 -0.35 -0.02 0.04 -0.04 10 1 0.04 -0.06 0.35 -0.01 -0.08 0.00 -0.03 0.05 -0.09 11 1 0.17 -0.05 0.33 0.06 0.21 0.02 -0.01 -0.05 -0.12 12 47 0.15 -0.01 0.15 0.09 0.19 -0.10 -0.03 -0.02 -0.05 13 47 -0.12 0.14 -0.25 -0.23 -0.07 -0.07 0.05 0.01 0.05 14 47 0.02 0.02 0.04 0.06 0.03 0.03 0.08 -0.30 0.51 15 47 -0.13 -0.11 -0.07 0.09 -0.21 0.28 -0.03 0.08 -0.01 16 47 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.23 -0.16 -0.45 17 47 -0.01 0.02 -0.02 -0.02 0.02 0.00 -0.29 0.39 0.00 13 14 15 A A A Frequencies -- 112.4605 120.2697 145.9969 Red. masses -- 5.7897 79.9933 5.6930 Frc consts -- 0.0431 0.6817 0.0715 IR Inten -- 0.6103 6.1979 0.0418 Raman Activ -- 5.2857 3.3001 0.1221 Depolar (P) -- 0.7451 0.6453 0.4167 Depolar (U) -- 0.8539 0.7844 0.5883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.20 0.08 0.07 -0.12 0.00 0.15 0.14 -0.18 2 6 0.04 -0.05 0.01 0.00 0.02 0.04 -0.05 0.03 -0.18 3 6 0.13 -0.22 -0.04 -0.05 0.10 0.05 -0.10 -0.06 0.00 4 6 0.03 -0.05 0.00 -0.01 0.02 0.03 0.03 -0.04 0.17 5 6 -0.13 0.21 0.07 0.07 -0.12 -0.01 0.21 0.08 0.14 6 7 -0.18 0.29 0.10 0.09 -0.16 -0.02 0.26 0.16 -0.03 7 1 0.28 -0.45 -0.10 -0.12 0.23 0.09 -0.24 -0.14 0.02 8 1 -0.19 0.32 0.11 0.10 -0.18 -0.01 0.19 0.20 -0.32 9 1 0.09 -0.14 -0.01 -0.02 0.06 0.05 -0.14 0.01 -0.32 10 1 0.08 -0.13 -0.02 -0.03 0.06 0.03 -0.01 -0.10 0.32 11 1 -0.20 0.33 0.11 0.10 -0.18 -0.03 0.31 0.10 0.26 12 47 0.03 -0.07 -0.03 0.01 0.01 0.02 -0.08 -0.05 0.01 13 47 0.00 0.00 0.00 -0.09 -0.18 -0.05 0.01 0.01 0.01 14 47 -0.01 0.01 0.02 -0.36 0.35 0.26 0.00 0.00 0.00 15 47 0.00 0.01 -0.01 0.17 0.11 -0.05 0.00 0.00 -0.01 16 47 0.01 -0.01 0.01 0.19 -0.30 0.20 0.00 0.00 0.00 17 47 0.00 0.00 -0.01 0.06 0.05 -0.40 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 148.0970 166.3459 213.0407 Red. masses -- 48.8302 83.1201 15.1819 Frc consts -- 0.6310 1.3551 0.4060 IR Inten -- 1.3548 0.2580 7.6753 Raman Activ -- 20.1481 24.5273 1.6573 Depolar (P) -- 0.0032 0.1808 0.6084 Depolar (U) -- 0.0064 0.3062 0.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.18 0.04 -0.03 0.14 -0.09 0.05 -0.25 2 6 -0.04 0.03 -0.19 0.03 -0.02 0.14 -0.07 0.04 -0.28 3 6 -0.02 0.03 -0.24 0.03 -0.02 0.15 -0.05 0.04 -0.32 4 6 -0.04 0.04 -0.25 0.02 -0.03 0.14 -0.04 0.06 -0.29 5 6 -0.08 0.05 -0.23 0.02 -0.03 0.14 -0.05 0.08 -0.26 6 7 -0.09 0.03 -0.17 0.03 -0.03 0.11 -0.05 0.05 -0.18 7 1 0.01 0.02 -0.24 0.02 -0.01 0.16 -0.03 0.01 -0.33 8 1 -0.09 0.04 -0.17 0.04 -0.04 0.15 -0.08 0.08 -0.29 9 1 -0.02 0.03 -0.16 0.03 -0.02 0.14 -0.05 0.04 -0.25 10 1 -0.03 0.04 -0.26 0.02 -0.02 0.14 -0.04 0.04 -0.26 11 1 -0.11 0.06 -0.26 0.03 -0.04 0.15 -0.08 0.08 -0.29 12 47 0.00 0.02 0.01 -0.01 0.01 -0.04 0.07 -0.06 0.26 13 47 0.34 0.22 0.05 -0.16 -0.06 0.00 -0.05 -0.02 -0.03 14 47 -0.04 0.04 0.00 0.31 -0.32 -0.24 0.02 -0.02 -0.02 15 47 -0.22 -0.34 0.06 0.06 0.16 -0.01 0.02 0.05 -0.03 16 47 0.03 -0.09 0.18 -0.01 -0.12 0.45 0.00 0.00 0.01 17 47 -0.05 0.12 -0.15 -0.21 0.35 -0.26 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 400.4910 435.2590 654.3528 Red. masses -- 2.6014 3.6428 7.0110 Frc consts -- 0.2458 0.4066 1.7687 IR Inten -- 0.0003 2.6874 5.7265 Raman Activ -- 0.1296 0.1970 8.0822 Depolar (P) -- 0.7185 0.1467 0.1062 Depolar (U) -- 0.8362 0.2558 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.04 0.04 -0.07 -0.02 -0.18 -0.13 0.07 2 6 0.10 -0.16 -0.04 0.08 -0.14 -0.04 -0.22 -0.13 0.02 3 6 0.00 0.00 0.00 -0.13 0.22 0.06 -0.07 0.06 -0.38 4 6 -0.10 0.16 0.04 0.08 -0.14 -0.04 0.22 0.14 -0.01 5 6 0.09 -0.16 -0.04 0.04 -0.07 -0.02 0.20 0.10 0.04 6 7 0.00 0.00 0.00 -0.14 0.24 0.07 0.07 -0.06 0.35 7 1 0.00 0.00 0.00 -0.32 0.54 0.14 -0.07 0.05 -0.38 8 1 -0.25 0.43 0.12 0.10 -0.17 -0.05 -0.08 0.00 -0.21 9 1 0.20 -0.34 -0.09 0.19 -0.32 -0.09 -0.02 -0.09 0.32 10 1 -0.20 0.34 0.09 0.19 -0.32 -0.09 0.14 0.01 0.31 11 1 0.25 -0.43 -0.12 0.10 -0.17 -0.05 0.00 0.05 -0.22 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 663.5018 725.4632 787.8422 Red. masses -- 6.4681 1.7737 1.6268 Frc consts -- 1.6777 0.5500 0.5949 IR Inten -- 0.2078 52.3169 54.7714 Raman Activ -- 6.4550 0.2120 0.5897 Depolar (P) -- 0.7496 0.7480 0.6952 Depolar (U) -- 0.8568 0.8558 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.08 -0.21 -0.04 0.07 0.02 0.06 -0.09 -0.03 2 6 0.16 0.17 -0.26 0.06 -0.11 -0.03 -0.01 0.02 0.00 3 6 0.13 0.08 -0.01 -0.03 0.05 0.01 0.06 -0.09 -0.02 4 6 0.25 0.09 0.23 0.06 -0.10 -0.03 -0.01 0.01 0.00 5 6 -0.15 -0.15 0.24 -0.04 0.07 0.02 0.06 -0.10 -0.03 6 7 -0.12 -0.07 0.01 0.06 -0.11 -0.03 -0.06 0.10 0.03 7 1 -0.22 -0.14 0.03 -0.26 0.44 0.12 -0.18 0.31 0.09 8 1 -0.27 -0.13 -0.10 -0.28 0.47 0.13 -0.09 0.16 0.04 9 1 0.27 0.19 -0.11 -0.07 0.12 0.04 -0.30 0.51 0.14 10 1 0.30 0.16 0.05 -0.07 0.12 0.04 -0.30 0.51 0.14 11 1 -0.22 -0.17 0.15 -0.27 0.46 0.13 -0.10 0.16 0.05 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 911.1821 981.5849 1017.2860 Red. masses -- 1.2624 1.3317 6.8720 Frc consts -- 0.6175 0.7560 4.1900 IR Inten -- 0.0047 0.0082 37.2135 Raman Activ -- 0.0982 0.7923 57.4605 Depolar (P) -- 0.7370 0.6571 0.1081 Depolar (U) -- 0.8486 0.7931 0.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.02 0.05 -0.08 -0.02 0.20 0.09 0.09 2 6 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.21 0.17 -0.18 3 6 0.00 0.00 0.00 -0.04 0.06 0.02 -0.04 0.04 -0.23 4 6 -0.03 0.05 0.01 -0.02 0.03 0.01 -0.27 -0.12 -0.13 5 6 -0.04 0.08 0.02 0.05 -0.08 -0.02 -0.16 -0.13 0.13 6 7 0.00 0.00 0.00 -0.01 0.02 0.01 0.07 -0.06 0.34 7 1 0.00 0.00 0.00 0.24 -0.41 -0.11 -0.05 0.04 -0.27 8 1 -0.26 0.43 0.12 -0.28 0.47 0.13 0.21 0.07 0.17 9 1 -0.23 0.40 0.11 0.11 -0.18 -0.05 0.22 0.19 -0.22 10 1 0.23 -0.39 -0.11 0.11 -0.18 -0.05 -0.30 -0.12 -0.17 11 1 0.26 -0.43 -0.12 -0.28 0.48 0.13 -0.13 -0.14 0.20 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1024.2891 1059.8489 1066.7096 Red. masses -- 1.4289 5.5845 1.3741 Frc consts -- 0.8833 3.6959 0.9212 IR Inten -- 0.0004 1.8575 0.2993 Raman Activ -- 0.1016 80.6079 0.2519 Depolar (P) -- 0.7433 0.2219 0.2652 Depolar (U) -- 0.8527 0.3632 0.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.02 -0.21 -0.08 -0.16 0.01 -0.02 0.00 2 6 -0.05 0.09 0.02 0.07 0.08 -0.11 -0.04 0.07 0.02 3 6 0.00 0.00 0.00 0.07 -0.06 0.33 0.06 -0.11 -0.04 4 6 0.05 -0.09 -0.02 -0.11 -0.04 -0.10 -0.04 0.07 0.02 5 6 -0.04 0.08 0.02 0.14 0.14 -0.19 0.01 -0.02 0.00 6 7 0.00 0.00 0.00 0.06 -0.05 0.29 0.00 -0.01 -0.01 7 1 0.01 -0.01 0.00 0.04 -0.02 0.36 -0.35 0.60 0.15 8 1 -0.22 0.37 0.10 -0.14 0.03 -0.39 -0.06 0.11 0.04 9 1 0.26 -0.45 -0.12 -0.01 0.03 -0.25 0.24 -0.39 -0.10 10 1 -0.27 0.45 0.12 -0.06 0.01 -0.25 0.23 -0.39 -0.09 11 1 0.22 -0.36 -0.10 -0.01 0.10 -0.40 -0.06 0.10 0.04 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1087.8414 1096.6719 1214.1402 Red. masses -- 1.9498 1.8958 1.0798 Frc consts -- 1.3595 1.3434 0.9378 IR Inten -- 29.4258 1.8224 2.3394 Raman Activ -- 0.1674 0.2000 2.5384 Depolar (P) -- 0.4462 0.7319 0.7499 Depolar (U) -- 0.6171 0.8452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 -0.09 -0.03 -0.09 0.00 0.00 0.00 2 6 0.12 0.07 0.01 -0.05 -0.05 0.07 -0.02 0.00 -0.03 3 6 -0.01 0.01 -0.07 0.09 0.06 -0.01 0.05 0.03 0.00 4 6 -0.11 -0.08 0.03 -0.08 -0.03 -0.06 -0.01 -0.01 0.03 5 6 0.12 0.07 -0.01 -0.05 -0.06 0.10 0.00 0.00 0.00 6 7 -0.01 0.01 -0.07 0.10 0.06 -0.01 -0.02 -0.01 0.00 7 1 -0.01 0.00 -0.08 0.50 0.31 -0.05 0.57 0.35 -0.05 8 1 -0.18 -0.17 0.20 0.01 0.12 -0.40 -0.03 -0.04 0.09 9 1 0.40 0.13 0.41 0.11 -0.02 0.32 -0.29 -0.06 -0.42 10 1 -0.24 -0.26 0.48 -0.02 0.08 -0.32 -0.12 -0.20 0.46 11 1 0.26 0.10 0.15 0.16 -0.01 0.39 -0.07 -0.02 -0.09 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1254.6704 1322.4154 1400.6059 Red. masses -- 1.2112 7.7507 1.2040 Frc consts -- 1.1234 7.9860 1.3916 IR Inten -- 15.8183 0.2007 3.2017 Raman Activ -- 6.4433 0.0756 0.5744 Depolar (P) -- 0.1501 0.6795 0.7474 Depolar (U) -- 0.2610 0.8091 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.06 -0.13 -0.16 0.29 0.01 0.02 -0.05 2 6 -0.01 0.01 -0.04 -0.12 -0.02 -0.19 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.01 0.19 0.12 -0.02 -0.07 -0.04 0.01 4 6 -0.01 0.01 -0.04 -0.05 -0.08 0.20 -0.01 -0.01 0.03 5 6 0.07 0.03 0.05 -0.24 -0.07 -0.26 0.03 0.00 0.05 6 7 0.00 0.00 -0.01 0.35 0.22 -0.03 0.05 0.03 0.00 7 1 0.00 0.00 -0.01 -0.39 -0.24 0.04 0.29 0.18 -0.03 8 1 -0.18 -0.23 0.45 -0.12 -0.14 0.26 -0.18 -0.24 0.49 9 1 -0.24 -0.04 -0.38 -0.02 0.00 -0.04 0.17 0.03 0.25 10 1 0.09 0.17 -0.41 0.00 -0.02 0.05 0.07 0.12 -0.28 11 1 0.35 0.09 0.40 -0.21 -0.06 -0.23 -0.36 -0.09 -0.44 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1481.9857 1510.1535 1608.4088 Red. masses -- 2.0932 1.7803 5.1352 Frc consts -- 2.7087 2.3921 7.8270 IR Inten -- 47.2182 3.3801 0.0042 Raman Activ -- 1.1847 0.8126 11.4490 Depolar (P) -- 0.7249 0.5843 0.7497 Depolar (U) -- 0.8405 0.7376 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.06 0.06 -0.08 0.12 0.09 -0.09 2 6 -0.05 0.01 -0.15 -0.09 -0.04 -0.07 -0.20 -0.10 -0.06 3 6 -0.05 -0.03 0.00 0.01 -0.01 0.08 0.35 0.21 -0.03 4 6 0.01 -0.04 0.16 0.06 0.06 -0.08 -0.17 -0.13 0.10 5 6 0.02 0.04 -0.11 -0.09 -0.03 -0.07 0.15 0.07 0.07 6 7 -0.10 -0.06 0.01 0.01 -0.01 0.07 -0.15 -0.09 0.01 7 1 0.46 0.28 -0.04 0.02 -0.01 0.10 -0.50 -0.31 0.05 8 1 0.20 0.19 -0.25 -0.13 -0.21 0.47 -0.01 -0.08 0.28 9 1 0.28 0.08 0.29 0.20 0.02 0.37 -0.04 -0.08 0.22 10 1 0.16 0.19 -0.33 -0.05 -0.14 0.39 -0.12 -0.01 -0.21 11 1 0.29 0.11 0.20 0.30 0.06 0.43 -0.11 0.01 -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 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1636.7737 3232.1291 3233.6923 Red. masses -- 4.9763 1.0901 1.0903 Frc consts -- 7.8548 6.7094 6.7174 IR Inten -- 42.4745 0.8928 3.6445 Raman Activ -- 11.9945 9.0187 47.3870 Depolar (P) -- 0.3513 0.7493 0.7498 Depolar (U) -- 0.5199 0.8567 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.26 0.02 0.01 0.01 -0.05 -0.02 -0.03 2 6 0.12 -0.01 0.27 -0.02 -0.01 0.02 0.03 0.02 -0.02 3 6 -0.03 0.02 -0.15 -0.01 0.01 -0.04 0.00 0.00 0.02 4 6 -0.01 -0.08 0.28 0.04 0.02 0.02 0.01 0.01 0.00 5 6 -0.11 0.01 -0.25 -0.03 -0.03 0.03 -0.03 -0.02 0.03 6 7 0.02 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.03 -0.18 0.09 -0.08 0.48 -0.03 0.03 -0.18 8 1 -0.20 -0.20 0.28 -0.17 -0.07 -0.09 0.57 0.25 0.31 9 1 -0.27 -0.09 -0.25 0.21 0.17 -0.17 -0.30 -0.24 0.24 10 1 0.16 0.18 -0.29 -0.44 -0.20 -0.20 -0.15 -0.07 -0.07 11 1 0.30 0.11 0.23 0.36 0.31 -0.34 0.30 0.26 -0.29 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3242.2120 3254.5295 3263.2633 Red. masses -- 1.0953 1.0980 1.1033 Frc consts -- 6.7838 6.8524 6.9220 IR Inten -- 0.0145 1.4228 0.0401 Raman Activ -- 87.1538 43.1459 295.7760 Depolar (P) -- 0.7047 0.7419 0.1008 Depolar (U) -- 0.8268 0.8518 0.1831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 2 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.04 0.03 -0.03 3 6 -0.01 0.01 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.04 4 6 0.00 0.00 0.01 -0.05 -0.02 -0.02 -0.04 -0.02 -0.02 5 6 0.03 0.02 -0.03 -0.02 -0.02 0.02 -0.01 -0.01 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.11 0.68 0.00 -0.01 0.04 0.09 -0.07 0.47 8 1 0.42 0.18 0.24 0.27 0.12 0.15 -0.24 -0.10 -0.14 9 1 0.01 0.01 -0.01 0.39 0.32 -0.32 -0.38 -0.31 0.30 10 1 -0.06 -0.03 -0.03 0.53 0.25 0.25 0.43 0.20 0.20 11 1 -0.29 -0.25 0.28 0.21 0.18 -0.20 0.16 0.14 -0.16 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Atom 13 has atomic number 47 and mass 106.90509 Atom 14 has atomic number 47 and mass 106.90509 Atom 15 has atomic number 47 and mass 106.90509 Atom 16 has atomic number 47 and mass 106.90509 Atom 17 has atomic number 47 and mass 106.90509 Molecular mass: 720.47274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 8892.91646******************** X -0.31214 -0.60760 0.73033 Y 0.31268 0.66021 0.68290 Z 0.89711 -0.44152 0.01610 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00974 0.00470 0.00365 Rotational constants (GHZ): 0.20294 0.09789 0.07607 1 imaginary frequencies ignored. Zero-point vibrational energy 245353.0 (Joules/Mol) 58.64078 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.56 19.37 31.97 36.19 39.70 (Kelvin) 65.54 85.63 95.24 130.56 133.40 139.85 161.81 173.04 210.06 213.08 239.33 306.52 576.22 626.24 941.47 954.63 1043.78 1133.53 1310.99 1412.28 1463.65 1473.72 1524.88 1534.76 1565.16 1577.86 1746.87 1805.19 1902.66 2015.16 2132.24 2172.77 2314.14 2354.95 4650.31 4652.56 4664.81 4682.54 4695.10 Zero-point correction= 0.093450 (Hartree/Particle) Thermal correction to Energy= 0.110717 Thermal correction to Enthalpy= 0.111661 Thermal correction to Gibbs Free Energy= 0.034760 Sum of electronic and zero-point Energies= -1122.439023 Sum of electronic and thermal Energies= -1122.421756 Sum of electronic and thermal Enthalpies= -1122.420812 Sum of electronic and thermal Free Energies= -1122.497713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.476 48.849 161.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.604 Rotational 0.889 2.981 36.607 Vibrational 67.698 42.887 79.641 Vibration 1 0.593 1.987 9.044 Vibration 2 0.593 1.987 7.420 Vibration 3 0.593 1.985 6.425 Vibration 4 0.593 1.985 6.179 Vibration 5 0.593 1.984 5.995 Vibration 6 0.595 1.979 5.002 Vibration 7 0.597 1.974 4.473 Vibration 8 0.598 1.970 4.263 Vibration 9 0.602 1.956 3.644 Vibration 10 0.602 1.954 3.602 Vibration 11 0.603 1.951 3.510 Vibration 12 0.607 1.939 3.226 Vibration 13 0.609 1.932 3.096 Vibration 14 0.617 1.907 2.724 Vibration 15 0.617 1.905 2.697 Vibration 16 0.624 1.884 2.476 Vibration 17 0.644 1.821 2.017 Vibration 18 0.766 1.469 0.961 Vibration 19 0.796 1.393 0.842 Q Log10(Q) Ln(Q) Total Bot 0.102692D-15 -15.988464 -36.814798 Total V=0 0.989641D+27 26.995478 62.159385 Vib (Bot) 0.605148D-32 -32.218138 -74.185005 Vib (Bot) 1 0.348465D+02 1.542159 3.550951 Vib (Bot) 2 0.153887D+02 1.187202 2.733634 Vib (Bot) 3 0.932158D+01 0.969490 2.232332 Vib (Bot) 4 0.823245D+01 0.915529 2.108084 Vib (Bot) 5 0.750390D+01 0.875287 2.015422 Vib (Bot) 6 0.453976D+01 0.657033 1.512875 Vib (Bot) 7 0.347000D+01 0.540329 1.244154 Vib (Bot) 8 0.311722D+01 0.493768 1.136943 Vib (Bot) 9 0.226554D+01 0.355172 0.817813 Vib (Bot) 10 0.221642D+01 0.345653 0.795894 Vib (Bot) 11 0.211250D+01 0.324796 0.747871 Vib (Bot) 12 0.182023D+01 0.260125 0.598961 Vib (Bot) 13 0.169905D+01 0.230207 0.530072 Vib (Bot) 14 0.139044D+01 0.143153 0.329622 Vib (Bot) 15 0.136991D+01 0.136692 0.314746 Vib (Bot) 16 0.121292D+01 0.083831 0.193029 Vib (Bot) 17 0.931149D+00 -0.030981 -0.071336 Vib (Bot) 18 0.444885D+00 -0.351753 -0.809940 Vib (Bot) 19 0.398663D+00 -0.399394 -0.919639 Vib (V=0) 0.583181D+11 10.765803 24.789178 Vib (V=0) 1 0.353500D+02 1.548390 3.565300 Vib (V=0) 2 0.158968D+02 1.201311 2.766120 Vib (V=0) 3 0.983498D+01 0.992774 2.285945 Vib (V=0) 4 0.874762D+01 0.941890 2.168782 Vib (V=0) 5 0.802053D+01 0.904203 2.082005 Vib (V=0) 6 0.506721D+01 0.704769 1.622791 Vib (V=0) 7 0.400584D+01 0.602693 1.387753 Vib (V=0) 8 0.365707D+01 0.563133 1.296662 Vib (V=0) 9 0.282006D+01 0.450258 1.036758 Vib (V=0) 10 0.277212D+01 0.442812 1.019612 Vib (V=0) 11 0.267086D+01 0.426652 0.982402 Vib (V=0) 12 0.238765D+01 0.377971 0.870310 Vib (V=0) 13 0.227110D+01 0.356236 0.820263 Vib (V=0) 14 0.197761D+01 0.296141 0.681889 Vib (V=0) 15 0.195831D+01 0.291881 0.672080 Vib (V=0) 16 0.181193D+01 0.258142 0.594394 Vib (V=0) 17 0.155690D+01 0.192261 0.442697 Vib (V=0) 18 0.116927D+01 0.067915 0.156380 Vib (V=0) 19 0.113948D+01 0.056706 0.130570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.760119D+09 8.880881 20.448985 Rotational 0.223251D+08 7.348793 16.921221 pyridine6Ag +2 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 44211111 65433 30 18 0 2 51 9866218 1 8 2 65 301644219996642221 35242 78 02 1 2 54 7870472 1 8 5 44 5036860273160685236 X XX X XX X X XX XXXX X X X XX X XXX XXXXXXXXXXXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X pyridine6Ag +2 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 44211111 65433 30 18 0 2 51 9866218 1 8 2 65 301644219996642221 35242 78 02 1 2 54 7870472 1 8 5 44 5036860273160685236 XXXXX XX XX X X XX XXXXXXX X X X XX XXXXXXXXXXXXXXXXXXX XXXX X X X XXXX X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006645 0.000000751 -0.000007033 2 6 -0.000005636 0.000002628 0.000002126 3 6 -0.000000510 0.000004068 0.000001738 4 6 -0.000005404 -0.000001902 -0.000003770 5 6 0.000002060 -0.000003270 0.000012018 6 7 -0.000000252 0.000001628 -0.000014155 7 1 -0.000005732 0.000001427 0.000000706 8 1 -0.000002204 0.000003048 -0.000002159 9 1 -0.000006202 0.000003666 -0.000002652 10 1 -0.000001629 -0.000001649 0.000003435 11 1 0.000001414 -0.000001800 0.000002162 12 47 0.000006872 0.000005764 0.000003186 13 47 0.000010849 -0.000001185 -0.000006109 14 47 -0.000003244 -0.000000423 -0.000001195 15 47 0.000006620 -0.000006567 0.000005433 16 47 0.000006034 -0.000003307 0.000002716 17 47 0.000003609 -0.000002877 0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014155 RMS 0.000004792 Leave Link 716 at Sat May 24 17:22:01 2008, MaxMem= 62914560 cpu: 2.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011665 RMS 0.000003340 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 --- 0.00016 0.00041 0.00153 0.00222 0.00291 Eigenvalues --- 0.00537 0.00626 0.00664 0.00817 0.01253 Eigenvalues --- 0.01593 0.01765 0.01950 0.02176 0.02414 Eigenvalues --- 0.02591 0.02664 0.02847 0.02964 0.03127 Eigenvalues --- 0.03158 0.03321 0.03922 0.05885 0.07784 Eigenvalues --- 0.11240 0.11831 0.12485 0.13070 0.13480 Eigenvalues --- 0.15912 0.19589 0.20760 0.21118 0.30215 Eigenvalues --- 0.36859 0.36895 0.37062 0.37139 0.37190 Eigenvalues --- 0.41140 0.41198 0.48072 0.48932 0.51339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 83.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00207171 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00001 0.00000 0.00002 0.00002 2.64802 R2 2.58479 0.00000 0.00000 0.00001 0.00001 2.58480 R3 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R4 2.66136 0.00000 0.00000 0.00000 0.00000 2.66137 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R7 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R8 2.64778 -0.00001 0.00000 -0.00002 -0.00002 2.64776 R9 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R10 2.58490 0.00000 0.00000 0.00001 0.00001 2.58491 R11 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R12 4.15048 -0.00001 0.00000 -0.00013 -0.00013 4.15035 R13 5.37125 0.00000 0.00000 0.00014 0.00014 5.37139 R14 5.79158 0.00000 0.00000 -0.00012 -0.00012 5.79145 R15 5.55318 -0.00001 0.00000 -0.00064 -0.00064 5.55254 R16 5.19713 0.00000 0.00000 0.00000 0.00000 5.19713 R17 5.58082 -0.00001 0.00000 0.00019 0.00019 5.58101 R18 5.32707 -0.00001 0.00000 -0.00008 -0.00009 5.32698 R19 5.31179 0.00000 0.00000 0.00000 0.00000 5.31179 R20 9.65072 0.00001 0.00000 0.00026 0.00027 9.65098 R21 5.12198 0.00000 0.00000 0.00001 0.00002 5.12199 A1 2.12847 0.00000 0.00000 -0.00001 -0.00001 2.12846 A2 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A3 2.04766 0.00000 0.00000 0.00002 0.00002 2.04768 A4 2.07875 0.00000 0.00000 0.00001 0.00001 2.07876 A5 2.08804 0.00000 0.00000 -0.00001 -0.00001 2.08803 A6 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A7 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07594 A8 2.10361 0.00000 0.00000 0.00001 0.00001 2.10362 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A11 2.11627 0.00000 0.00000 0.00000 0.00000 2.11627 A12 2.08826 0.00000 0.00000 0.00000 0.00000 2.08825 A13 2.12860 0.00000 0.00000 0.00002 0.00002 2.12863 A14 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A15 2.04741 0.00000 0.00000 -0.00002 -0.00002 2.04739 A16 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 A17 2.10164 0.00000 0.00000 0.00005 0.00005 2.10169 A18 2.10482 0.00000 0.00000 -0.00004 -0.00004 2.10479 A19 2.59050 0.00000 0.00000 0.00030 0.00030 2.59080 A20 2.43195 0.00000 0.00000 -0.00013 -0.00013 2.43182 A21 1.06258 -0.00001 0.00000 -0.00010 -0.00010 1.06248 A22 0.98023 -0.00001 0.00000 -0.00008 -0.00008 0.98015 A23 2.06319 0.00000 0.00000 -0.00024 -0.00024 2.06295 A24 2.29224 0.00000 0.00000 0.00044 0.00044 2.29268 A25 2.73424 0.00000 0.00000 0.00012 0.00012 2.73436 A26 1.35117 0.00000 0.00000 0.00002 0.00002 1.35119 A27 1.51439 0.00000 0.00000 0.00002 0.00002 1.51441 A28 3.75666 0.00000 0.00000 0.00032 0.00032 3.75699 A29 3.72475 0.00000 0.00000 0.00168 0.00164 3.72639 A30 3.03410 0.00000 0.00000 -0.00048 -0.00048 3.03362 A31 3.41573 0.00001 0.00000 0.00073 0.00073 3.41646 D1 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D2 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D3 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D4 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D5 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D6 -3.09938 0.00000 0.00000 0.00006 0.00006 -3.09932 D7 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D8 0.03930 0.00000 0.00000 0.00006 0.00006 0.03936 D9 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D10 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D11 -3.13946 0.00000 0.00000 -0.00002 -0.00002 -3.13948 D12 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D13 0.00068 0.00000 0.00000 0.00001 0.00001 0.00068 D14 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D15 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D16 -0.00053 0.00000 0.00000 -0.00001 -0.00001 -0.00054 D17 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D18 3.13794 0.00000 0.00000 -0.00003 -0.00003 3.13790 D19 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D20 -0.00057 0.00000 0.00000 -0.00002 -0.00002 -0.00059 D21 -0.00040 0.00000 0.00000 0.00000 0.00001 -0.00039 D22 3.09906 0.00000 0.00000 -0.00005 -0.00005 3.09901 D23 -3.13847 0.00000 0.00000 0.00002 0.00002 -3.13845 D24 -0.03902 0.00000 0.00000 -0.00003 -0.00003 -0.03905 D25 0.15196 0.00000 0.00000 -0.00288 -0.00288 0.14908 D26 -1.83881 0.00000 0.00000 -0.00282 -0.00282 -1.84163 D27 -2.94688 0.00000 0.00000 -0.00283 -0.00283 -2.94970 D28 1.34553 0.00000 0.00000 -0.00276 -0.00276 1.34277 D29 2.65584 0.00000 0.00000 0.00009 0.00008 2.65592 D30 -2.53862 0.00000 0.00000 0.00030 0.00030 -2.53832 D31 0.14014 0.00000 0.00000 0.00055 0.00055 0.14069 D32 1.70746 0.00000 0.00000 -0.00016 -0.00016 1.70730 D33 -1.32140 -0.00001 0.00000 0.00063 0.00063 -1.32077 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat May 24 17:22:08 2008.