Entering Gaussian System, Link 0=g03 Input=pAg7Zm1.gjf Output=pAg7Zm1.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-22399.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 22400. 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.02, 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: AM64L-G03RevD.02 1-Mar-2006 16-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pAg7Zm1.chk -------------------------------------------------- #P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman -------------------------------------------------- 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 Wed Jul 16 01:30:39 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l101.exe) ------- pAg7Zm1 ------- Symbolic Z-matrix: Charge = -1 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 Ag 0 x18 y18 z18 Variables: x1 0.96082 y1 0.0925 z1 -0.26245 x2 0.96018 y2 0.23844 z2 1.13579 x3 2.14258 y3 0.67186 z3 1.78523 x4 3.28267 y4 0.94349 z4 1.00817 x5 3.2063 y5 0.77633 z5 -0.38537 x6 2.06744 y6 0.35637 z6 -1.01355 x7 2.17194 y7 0.79523 z7 2.86642 x8 0.07095 y8 -0.23296 z8 -0.80029 x9 0.0551 y9 0.02002 z9 1.69618 x10 4.21874 y10 1.27719 z10 1.45228 x11 4.06973 y11 0.98204 z11 -1.01043 x12 2.11918 y12 0.14048 z12 -3.27298 x13 0.25253 y13 0.23614 z13 -5.37216 x14 3.03168 y14 0.39384 z14 -5.84121 x15 4.9951 y15 -0.22023 z15 -3.96329 x16 6.21221 y16 -2.08533 z16 -2.39511 x17 6.63479 y17 0.60852 z17 -1.72007 x18 7.20679 y18 3.02659 z18 -0.76356 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 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= 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 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Wed Jul 16 01:30:53 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4058 estimate D2E/DX2 ! ! R2 R(1,6) 1.3632 estimate D2E/DX2 ! ! R3 R(1,8) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.4169 estimate D2E/DX2 ! ! R5 R(2,9) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.4062 estimate D2E/DX2 ! ! R7 R(3,7) 1.0886 estimate D2E/DX2 ! ! R8 R(4,5) 1.4056 estimate D2E/DX2 ! ! R9 R(4,10) 1.0885 estimate D2E/DX2 ! ! R10 R(5,6) 1.3667 estimate D2E/DX2 ! ! R11 R(5,11) 1.0856 estimate D2E/DX2 ! ! R12 R(6,12) 2.2703 estimate D2E/DX2 ! ! R13 R(12,13) 2.8107 estimate D2E/DX2 ! ! R14 R(12,14) 2.7373 estimate D2E/DX2 ! ! R15 R(12,15) 2.9795 estimate D2E/DX2 ! ! R16 R(13,14) 2.8229 estimate D2E/DX2 ! ! R17 R(14,15) 2.7854 estimate D2E/DX2 ! ! R18 R(15,16) 2.7238 estimate D2E/DX2 ! ! R19 R(15,17) 2.8996 estimate D2E/DX2 ! ! R20 R(16,17) 2.8091 estimate D2E/DX2 ! ! R21 R(17,18) 2.6625 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.8885 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4413 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.6693 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1598 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.499 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.341 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8399 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.8236 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.3365 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.7399 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0722 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.1879 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.5124 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.3373 estimate D2E/DX2 ! ! A15 A(6,5,11) 117.1503 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.8593 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.2589 estimate D2E/DX2 ! ! A18 A(5,6,12) 117.8814 estimate D2E/DX2 ! ! A19 A(6,12,13) 136.4606 estimate D2E/DX2 ! ! A20 A(6,12,14) 158.8349 estimate D2E/DX2 ! ! A21 A(6,12,15) 105.3125 estimate D2E/DX2 ! ! A22 A(13,12,15) 118.1716 estimate D2E/DX2 ! ! A23 A(13,14,15) 124.7245 estimate D2E/DX2 ! ! A24 A(12,15,16) 112.3839 estimate D2E/DX2 ! ! A25 A(12,15,17) 109.3895 estimate D2E/DX2 ! ! A26 A(14,15,16) 148.6582 estimate D2E/DX2 ! ! A27 A(14,15,17) 149.0016 estimate D2E/DX2 ! ! A28 A(15,17,18) 131.2231 estimate D2E/DX2 ! ! A29 A(16,17,18) 171.7146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0113 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8254 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6564 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1803 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0894 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8784 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5718 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -0.2173 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0162 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9249 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8174 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0913 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0766 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.8746 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.8326 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.2163 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.1842 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.7806 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.7684 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.2668 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.1897 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9901 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.7762 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0242 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 25.8043 estimate D2E/DX2 ! ! D26 D(1,6,12,14) 166.887 estimate D2E/DX2 ! ! D27 D(1,6,12,15) -157.0962 estimate D2E/DX2 ! ! D28 D(5,6,12,13) -153.9866 estimate D2E/DX2 ! ! D29 D(5,6,12,14) -12.904 estimate D2E/DX2 ! ! D30 D(5,6,12,15) 23.1129 estimate D2E/DX2 ! ! D31 D(6,12,15,16) 47.8709 estimate D2E/DX2 ! ! D32 D(6,12,15,17) -16.5955 estimate D2E/DX2 ! ! D33 D(13,12,15,16) -134.3952 estimate D2E/DX2 ! ! D34 D(13,12,15,17) 161.1384 estimate D2E/DX2 ! ! D35 D(13,14,15,16) 65.0244 estimate D2E/DX2 ! ! D36 D(13,14,15,17) -84.017 estimate D2E/DX2 ! ! D37 D(12,15,17,18) -73.2397 estimate D2E/DX2 ! ! D38 D(14,15,17,18) -16.4795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:31:04 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960817 0.092503 -0.262446 2 6 0 0.960182 0.238437 1.135785 3 6 0 2.142579 0.671863 1.785232 4 6 0 3.282666 0.943489 1.008172 5 6 0 3.206304 0.776326 -0.385371 6 7 0 2.067443 0.356371 -1.013546 7 1 0 2.171939 0.795225 2.866420 8 1 0 0.070954 -0.232955 -0.800291 9 1 0 0.055097 0.020023 1.696178 10 1 0 4.218737 1.277194 1.452276 11 1 0 4.069731 0.982042 -1.010435 12 47 0 2.119181 0.140480 -3.272975 13 47 0 0.252527 0.236138 -5.372160 14 47 0 3.031679 0.393837 -5.841210 15 47 0 4.995103 -0.220232 -3.963288 16 47 0 6.212208 -2.085328 -2.395111 17 47 0 6.634788 0.608522 -1.720072 18 47 0 7.206791 3.026588 -0.763557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405826 0.000000 3 C 2.434174 1.416934 0.000000 4 C 2.780221 2.430497 1.406201 0.000000 5 C 2.350518 2.765557 2.419492 1.405609 0.000000 6 N 1.363231 2.420653 2.817506 2.430806 1.366737 7 H 3.427891 2.184826 1.088599 2.169973 3.412391 8 H 1.089521 2.182047 3.434422 3.869064 3.319823 9 H 2.159118 1.086703 2.188700 3.426856 3.851616 10 H 3.867532 3.434729 2.188085 1.088493 2.157043 11 H 3.319053 3.850780 3.409674 2.166964 1.085601 12 Ag 3.226049 4.559610 5.086096 4.508519 3.150301 13 Ag 5.160570 6.546307 7.415552 7.098642 5.821054 14 Ag 5.958345 7.279678 7.683125 6.875983 5.472017 15 Ag 5.483566 6.518551 6.479059 5.385360 4.122429 16 Ag 6.071928 6.741727 6.452848 5.416483 4.611245 17 Ag 5.880892 6.363492 5.698343 4.335002 3.682945 18 Ag 6.918971 7.099395 6.138998 4.782999 4.605497 6 7 8 9 10 6 N 0.000000 7 H 3.906104 0.000000 8 H 2.092547 4.349260 0.000000 9 H 3.391942 2.539965 2.509304 0.000000 10 H 3.399450 2.534064 4.955675 4.356130 0.000000 11 H 2.097768 4.320477 4.184566 4.936448 2.484806 12 Ag 2.270309 6.174435 3.232469 5.382140 5.294171 13 Ag 4.722911 8.477672 4.599457 7.074397 7.961630 14 Ag 4.923159 8.759172 5.879594 8.112459 7.442067 15 Ag 4.195789 7.459646 5.852517 7.516045 5.672157 16 Ag 5.004967 7.232224 6.609821 7.686427 5.484785 17 Ag 4.628542 6.402171 6.681167 7.437031 4.043293 18 Ag 5.797021 6.595866 7.845135 8.138578 4.110810 11 12 13 14 15 11 H 0.000000 12 Ag 3.103540 0.000000 13 Ag 5.843977 2.810716 0.000000 14 Ag 4.975935 2.737275 2.822864 0.000000 15 Ag 3.319807 2.979526 4.968422 2.785445 0.000000 16 Ag 3.989523 4.741069 7.054773 5.304491 2.723804 17 Ag 2.687493 4.798049 7.362722 5.478345 2.899555 18 Ag 3.752634 6.364792 8.797023 7.081349 5.066723 16 17 18 16 Ag 0.000000 17 Ag 2.809107 0.000000 18 Ag 5.457366 2.662546 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1529698 0.0674307 0.0606902 Leave Link 202 at Wed Jul 16 01:31:17 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1785.7765951453 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:31:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4504 LenP2D= 18779. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:31:45 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:31:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10198.1817582628 Leave Link 401 at Wed Jul 16 01:32:16 2008, MaxMem= 1009254400 cpu: 38.0 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1267.56251432451 DIIS: error= 1.08D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.56251432451 IErMin= 1 ErrMin= 1.08D-01 ErrMax= 1.08D-01 EMaxC= 1.00D-01 BMatC= 2.16D+00 BMatP= 2.16D+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= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.32D-02 MaxDP=5.78D-01 OVMax= 3.82D-01 Cycle 2 Pass 1 IDiag 1: E= -1267.80986663075 Delta-E= -0.247352306235 Rises=F Damp=T DIIS: error= 9.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.80986663075 IErMin= 2 ErrMin= 9.30D-02 ErrMax= 9.30D-02 EMaxC= 1.00D-01 BMatC= 1.40D+00 BMatP= 2.16D+00 IDIUse=3 WtCom= 6.96D-02 WtEn= 9.30D-01 Coeff-Com: -0.316D+01 0.416D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.220D+00 0.122D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.85D-02 MaxDP=6.17D-01 DE=-2.47D-01 OVMax= 2.36D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.43971031068 Delta-E= -0.629843679934 Rises=F Damp=F DIIS: error= 3.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.43971031068 IErMin= 3 ErrMin= 3.30D-02 ErrMax= 3.30D-02 EMaxC= 1.00D-01 BMatC= 4.97D-01 BMatP= 1.40D+00 IDIUse=3 WtCom= 6.70D-01 WtEn= 3.30D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.355D+01-0.386D+01 0.130D+01 Coeff-En: 0.180D+00 0.351D-02 0.816D+00 Coeff: 0.244D+01-0.258D+01 0.114D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.52D-03 MaxDP=1.45D-01 DE=-6.30D-01 OVMax= 2.58D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.75037402690 Delta-E= -0.310663716221 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.75037402690 IErMin= 4 ErrMin= 1.12D-02 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 4.97D-01 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.276D+01-0.311D+01 0.868D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.157D+00 0.843D+00 Coeff: 0.245D+01-0.276D+01 0.788D+00 0.520D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.57D-03 MaxDP=1.12D-01 DE=-3.11D-01 OVMax= 2.23D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.88606901769 Delta-E= -0.135694990787 Rises=F Damp=F DIIS: error= 7.89D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.88606901769 IErMin= 5 ErrMin= 7.89D-03 ErrMax= 7.89D-03 EMaxC= 1.00D-01 BMatC= 2.61D-02 BMatP= 1.14D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.89D-02 Coeff-Com: 0.136D+01-0.153D+01 0.282D+00 0.240D+00 0.652D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.158D-01 0.984D+00 Coeff: 0.125D+01-0.141D+01 0.260D+00 0.223D+00 0.678D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=3.54D-02 DE=-1.36D-01 OVMax= 7.08D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.90592146116 Delta-E= -0.019852443473 Rises=F Damp=F DIIS: error= 3.12D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.90592146116 IErMin= 6 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D-01 BMatC= 6.13D-03 BMatP= 2.61D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.428D+00-0.482D+00-0.236D-01 0.196D-02 0.421D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.414D+00-0.467D+00-0.229D-01 0.190D-02 0.408D+00 0.666D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.70D-04 MaxDP=1.74D-02 DE=-1.99D-02 OVMax= 4.57D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.91244746984 Delta-E= -0.006526008677 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91244746984 IErMin= 7 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 8.59D-04 BMatP= 6.13D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.234D+00-0.264D+00-0.300D-01-0.202D-01 0.203D+00 0.433D+00 Coeff-Com: 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.231D+00-0.261D+00-0.296D-01-0.199D-01 0.201D+00 0.428D+00 Coeff: 0.450D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=5.89D-03 DE=-6.53D-03 OVMax= 1.14D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.91307200631 Delta-E= -0.000624536470 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91307200631 IErMin= 8 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 8.59D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: 0.104D+00-0.117D+00-0.287D-02-0.154D-01 0.103D-01 0.857D-01 Coeff-Com: 0.217D+00 0.718D+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: 0.103D+00-0.116D+00-0.284D-02-0.153D-01 0.102D-01 0.851D-01 Coeff: 0.215D+00 0.720D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=1.99D-03 DE=-6.25D-04 OVMax= 4.77D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.91331006758 Delta-E= -0.000238061275 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91331006758 IErMin= 9 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.205D-01-0.230D-01 0.659D-02-0.912D-02-0.595D-01-0.682D-01 Coeff-Com: 0.272D-01 0.530D+00 0.575D+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: 0.204D-01-0.229D-01 0.656D-02-0.909D-02-0.593D-01-0.679D-01 Coeff: 0.271D-01 0.529D+00 0.576D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=1.88D-03 DE=-2.38D-04 OVMax= 4.99D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.91338300403 Delta-E= -0.000072936444 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91338300403 IErMin=10 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 6.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.343D-02 0.336D-02-0.396D-02-0.314D-01-0.406D-01 Coeff-Com: -0.612D-02 0.189D+00 0.270D+00 0.620D+00 Coeff: 0.308D-02-0.343D-02 0.336D-02-0.396D-02-0.314D-01-0.406D-01 Coeff: -0.612D-02 0.189D+00 0.270D+00 0.620D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=4.46D-04 DE=-7.29D-05 OVMax= 1.03D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.91338618873 Delta-E= -0.000003184703 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91338618873 IErMin=11 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-03-0.930D-03 0.913D-03-0.675D-03-0.615D-02-0.855D-02 Coeff-Com: -0.690D-02 0.112D-01 0.403D-01 0.396D+00 0.574D+00 Coeff: 0.826D-03-0.930D-03 0.913D-03-0.675D-03-0.615D-02-0.855D-02 Coeff: -0.690D-02 0.112D-01 0.403D-01 0.396D+00 0.574D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=1.19D-04 DE=-3.18D-06 OVMax= 3.68D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.91338650861 Delta-E= -0.000000319882 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91338650861 IErMin=12 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.155D-03 0.128D-03-0.579D-05-0.355D-03-0.689D-03 Coeff-Com: -0.255D-02-0.105D-01-0.542D-02 0.139D+00 0.272D+00 0.609D+00 Coeff: 0.138D-03-0.155D-03 0.128D-03-0.579D-05-0.355D-03-0.689D-03 Coeff: -0.255D-02-0.105D-01-0.542D-02 0.139D+00 0.272D+00 0.609D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.93D-05 DE=-3.20D-07 OVMax= 7.69D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.91338652395 Delta-E= -0.000000015334 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.91338652395 IErMin=13 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.225D-05-0.166D-04 0.510D-04 0.331D-03 0.354D-03 Coeff-Com: -0.819D-03-0.688D-02-0.597D-02 0.427D-01 0.980D-01 0.331D+00 Coeff-Com: 0.541D+00 Coeff: 0.188D-05-0.225D-05-0.166D-04 0.510D-04 0.331D-03 0.354D-03 Coeff: -0.819D-03-0.688D-02-0.597D-02 0.427D-01 0.980D-01 0.331D+00 Coeff: 0.541D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.22D-05 DE=-1.53D-08 OVMax= 3.52D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.91338652595 Delta-E= -0.000000001998 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.91338652595 IErMin=14 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.331D-04-0.174D-04 0.248D-04 0.189D-03 0.248D-03 Coeff-Com: -0.107D-03-0.177D-02-0.187D-02 0.454D-02 0.155D-01 0.818D-01 Coeff-Com: 0.268D+00 0.634D+00 Coeff: 0.293D-04-0.331D-04-0.174D-04 0.248D-04 0.189D-03 0.248D-03 Coeff: -0.107D-03-0.177D-02-0.187D-02 0.454D-02 0.155D-01 0.818D-01 Coeff: 0.268D+00 0.634D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.96D-06 DE=-2.00D-09 OVMax= 1.17D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.91338652610 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.91338652610 IErMin=15 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-05-0.144D-05-0.806D-05 0.888D-05 0.622D-04 0.853D-04 Coeff-Com: -0.145D-04-0.347D-03-0.475D-03-0.144D-02-0.792D-03 0.761D-02 Coeff-Com: 0.813D-01 0.308D+00 0.606D+00 Coeff: 0.130D-05-0.144D-05-0.806D-05 0.888D-05 0.622D-04 0.853D-04 Coeff: -0.145D-04-0.347D-03-0.475D-03-0.144D-02-0.792D-03 0.761D-02 Coeff: 0.813D-01 0.308D+00 0.606D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.18D-06 DE=-1.58D-10 OVMax= 4.53D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.91338652612 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.91338652612 IErMin=16 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-05 0.151D-05-0.127D-05 0.963D-06 0.621D-05 0.126D-04 Coeff-Com: 0.626D-05 0.400D-04 0.111D-04-0.112D-02-0.233D-02-0.856D-02 Coeff-Com: -0.203D-02 0.557D-01 0.283D+00 0.675D+00 Coeff: -0.134D-05 0.151D-05-0.127D-05 0.963D-06 0.621D-05 0.126D-04 Coeff: 0.626D-05 0.400D-04 0.111D-04-0.112D-02-0.233D-02-0.856D-02 Coeff: -0.203D-02 0.557D-01 0.283D+00 0.675D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=5.59D-07 DE=-1.18D-11 OVMax= 3.37D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.91338652614 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.91338652614 IErMin=17 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-07 0.698D-07 0.674D-06-0.102D-05-0.705D-05-0.546D-05 Coeff-Com: 0.867D-05 0.996D-04 0.102D-03-0.544D-03-0.157D-02-0.789D-02 Coeff-Com: -0.144D-01-0.924D-02 0.793D-01 0.423D+00 0.531D+00 Coeff: -0.720D-07 0.698D-07 0.674D-06-0.102D-05-0.705D-05-0.546D-05 Coeff: 0.867D-05 0.996D-04 0.102D-03-0.544D-03-0.157D-02-0.789D-02 Coeff: -0.144D-01-0.924D-02 0.793D-01 0.423D+00 0.531D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=9.59D-09 MaxDP=2.20D-07 DE=-2.14D-11 OVMax= 1.32D-06 SCF Done: E(RB+HF-LYP) = -1268.91338653 A.U. after 17 cycles Convg = 0.9590D-08 -V/T = 3.0321 S**2 = 0.0000 KE= 6.244423844830D+02 PE=-6.360720089607D+03 EE= 2.681587723452D+03 Leave Link 502 at Wed Jul 16 01:35:16 2008, MaxMem= 1009254400 cpu: 669.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30043 -10.18164 -10.17137 -10.16496 -10.15701 Alpha occ. eigenvalues -- -10.14908 -3.49097 -3.47897 -3.47700 -3.47335 Alpha occ. eigenvalues -- -3.47005 -3.45848 -3.45719 -2.13080 -2.12921 Alpha occ. eigenvalues -- -2.12903 -2.11940 -2.11738 -2.11684 -2.11529 Alpha occ. eigenvalues -- -2.11493 -2.11434 -2.11284 -2.11084 -2.11071 Alpha occ. eigenvalues -- -2.10919 -2.10743 -2.10635 -2.09817 -2.09788 Alpha occ. eigenvalues -- -2.09633 -2.09448 -2.09406 -2.09378 -0.89674 Alpha occ. eigenvalues -- -0.75264 -0.71228 -0.57931 -0.57681 -0.47684 Alpha occ. eigenvalues -- -0.42969 -0.41646 -0.38022 -0.36233 -0.34531 Alpha occ. eigenvalues -- -0.31351 -0.27181 -0.24797 -0.24495 -0.24063 Alpha occ. eigenvalues -- -0.23188 -0.22882 -0.22723 -0.22379 -0.22059 Alpha occ. eigenvalues -- -0.22034 -0.21728 -0.21607 -0.21120 -0.20933 Alpha occ. eigenvalues -- -0.20710 -0.20652 -0.20431 -0.20340 -0.19952 Alpha occ. eigenvalues -- -0.19663 -0.19474 -0.19417 -0.19137 -0.18953 Alpha occ. eigenvalues -- -0.18546 -0.18452 -0.18277 -0.18094 -0.18087 Alpha occ. eigenvalues -- -0.18068 -0.17928 -0.17791 -0.17613 -0.17531 Alpha occ. eigenvalues -- -0.17421 -0.17170 -0.16486 -0.16246 -0.12704 Alpha occ. eigenvalues -- -0.10214 -0.06267 -0.03033 Alpha virt. eigenvalues -- 0.01586 0.02868 0.03419 0.03704 0.05100 Alpha virt. eigenvalues -- 0.07051 0.07362 0.08298 0.08553 0.09237 Alpha virt. eigenvalues -- 0.09398 0.10014 0.11333 0.11629 0.11746 Alpha virt. eigenvalues -- 0.12225 0.12559 0.12954 0.13272 0.13864 Alpha virt. eigenvalues -- 0.14518 0.14734 0.15132 0.15390 0.16521 Alpha virt. eigenvalues -- 0.16744 0.17467 0.17973 0.18622 0.18948 Alpha virt. eigenvalues -- 0.19485 0.20084 0.20936 0.20948 0.21445 Alpha virt. eigenvalues -- 0.22080 0.22725 0.23189 0.23676 0.24330 Alpha virt. eigenvalues -- 0.24387 0.24871 0.25694 0.27705 0.29567 Alpha virt. eigenvalues -- 0.30113 0.31450 0.32203 0.32637 0.33473 Alpha virt. eigenvalues -- 0.33982 0.35097 0.36069 0.38055 0.39161 Alpha virt. eigenvalues -- 0.39587 0.40831 0.42986 0.43828 0.44617 Alpha virt. eigenvalues -- 0.45407 0.45875 0.46681 0.48095 0.50140 Alpha virt. eigenvalues -- 0.50607 0.51688 0.53201 0.56376 0.61350 Alpha virt. eigenvalues -- 0.62424 0.62938 0.63599 0.64579 0.65273 Alpha virt. eigenvalues -- 0.66894 0.67597 0.68206 0.68968 0.70416 Alpha virt. eigenvalues -- 0.70764 0.71642 0.73176 0.73549 0.74153 Alpha virt. eigenvalues -- 0.75777 0.76116 0.76684 0.77665 0.78698 Alpha virt. eigenvalues -- 0.79580 0.80447 0.82666 0.84426 0.84721 Alpha virt. eigenvalues -- 0.86757 0.88184 0.88492 0.89538 0.92700 Alpha virt. eigenvalues -- 0.93468 0.93737 0.95367 0.96135 0.98196 Alpha virt. eigenvalues -- 0.99177 1.02237 1.03811 1.05285 1.06965 Alpha virt. eigenvalues -- 1.11734 1.15068 1.16313 1.17459 1.18115 Alpha virt. eigenvalues -- 1.20630 1.22516 1.25280 1.28576 1.39161 Alpha virt. eigenvalues -- 1.48938 1.52872 1.57706 1.61865 1.78892 Alpha virt. eigenvalues -- 1.80437 1.98832 2.08986 2.62969 2.87464 Molecular Orbital Coefficients 84 85 86 87 88 O O O O O EIGENVALUES -- -0.16246 -0.12704 -0.10214 -0.06267 -0.03033 1 1 C 1S -0.00767 -0.00291 0.00214 0.00362 0.00591 2 2S 0.01886 0.00658 -0.00540 -0.01019 -0.01480 3 3S 0.01683 0.00488 0.00596 -0.02787 -0.05846 4 4PX 0.02045 0.01676 -0.02582 -0.00476 0.01619 5 4PY 0.00641 -0.00057 -0.00460 -0.00517 -0.01668 6 4PZ -0.04563 -0.01751 0.00919 0.01086 0.01819 7 5PX -0.01324 -0.01425 -0.01219 -0.00392 0.01632 8 5PY -0.00173 -0.00371 0.00138 -0.00405 -0.00458 9 5PZ 0.02082 0.01087 0.01298 0.01023 0.02032 10 2 C 1S 0.00635 0.00523 -0.00068 0.00009 -0.00177 11 2S -0.01473 -0.01300 0.00149 -0.00079 0.00399 12 3S -0.04192 -0.02823 -0.00135 0.00310 0.01303 13 4PX -0.00090 0.00196 0.00158 -0.00724 0.00803 14 4PY 0.01325 -0.00815 -0.01466 0.00763 -0.02387 15 4PZ 0.04992 0.02986 -0.00975 -0.00864 -0.00686 16 5PX 0.01376 0.01606 0.00313 -0.00053 0.01371 17 5PY 0.01200 0.00029 -0.00877 0.00822 -0.02226 18 5PZ 0.02531 0.02907 0.00107 0.00135 0.00355 19 3 C 1S -0.00097 0.00228 -0.00012 -0.00094 0.00030 20 2S 0.00269 -0.00581 -0.00132 0.00035 -0.00107 21 3S -0.01261 -0.01747 0.02527 0.02286 0.00253 22 4PX 0.00375 -0.00643 -0.00518 0.00503 -0.00612 23 4PY -0.00047 -0.00041 -0.00377 0.00180 0.03940 24 4PZ -0.01274 0.00384 0.00224 -0.00266 -0.00393 25 5PX 0.00580 0.00974 0.01054 0.01910 0.00505 26 5PY -0.00044 0.00437 0.00468 0.00470 0.04144 27 5PZ -0.01088 -0.01137 0.00699 -0.00222 -0.00594 28 4 C 1S 0.00773 0.00311 -0.00153 0.00434 0.00269 29 2S -0.01873 -0.00707 0.00485 -0.00903 -0.00635 30 3S -0.03983 -0.02858 -0.01678 -0.05150 -0.02359 31 4PX 0.00476 -0.00427 -0.01363 -0.01707 -0.00019 32 4PY -0.00046 0.01223 0.00695 -0.01835 0.00468 33 4PZ 0.06146 0.01270 -0.02801 -0.00862 0.01077 34 5PX -0.00485 0.00675 0.01759 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0.00000 0.00000 0.00000 210 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00265 207 6PY 0.00000 0.01165 208 6PZ 0.00000 0.00000 0.00438 209 7D 0 0.00000 0.00000 0.00000 1.49764 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.50120 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.18294 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.18384 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.48949 212 7D+2 0.00000 1.48757 213 7D-2 0.00000 0.00000 1.49257 214 8D 0 0.00000 0.00000 0.00000 0.12452 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.12541 216 8D-1 0.18082 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.18047 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.18179 0.00000 0.00000 216 217 218 216 8D-1 0.12234 217 8D+2 0.00000 0.12203 218 8D-2 0.00000 0.00000 0.12342 Gross orbital populations: 1 1 1 C 1S 1.99814 2 2S 0.75991 3 3S 0.48637 4 4PX 0.89680 5 4PY 0.75549 6 4PZ 0.92590 7 5PX 0.12661 8 5PY 0.20187 9 5PZ 0.04413 10 2 C 1S 1.99818 11 2S 0.74627 12 3S 0.50542 13 4PX 0.92428 14 4PY 0.77395 15 4PZ 0.92253 16 5PX 0.09424 17 5PY 0.23757 18 5PZ -0.01145 19 3 C 1S 1.99818 20 2S 0.75306 21 3S 0.50288 22 4PX 0.90776 23 4PY 0.73722 24 4PZ 0.94996 25 5PX -0.03286 26 5PY 0.21811 27 5PZ 0.15017 28 4 C 1S 1.99820 29 2S 0.74906 30 3S 0.52035 31 4PX 0.93584 32 4PY 0.76111 33 4PZ 0.92356 34 5PX 0.08623 35 5PY 0.22747 36 5PZ -0.02336 37 5 C 1S 1.99816 38 2S 0.76573 39 3S 0.49413 40 4PX 0.89843 41 4PY 0.72546 42 4PZ 0.94611 43 5PX 0.08488 44 5PY 0.17924 45 5PZ 0.03536 46 6 N 1S 1.99874 47 2S 0.85877 48 3S 0.76212 49 4PX 0.95148 50 4PY 0.87998 51 4PZ 1.13712 52 5PX -0.04241 53 5PY 0.30924 54 5PZ 0.34653 55 7 H 1S 0.52196 56 2S 0.24909 57 8 H 1S 0.52007 58 2S 0.23284 59 9 H 1S 0.52117 60 2S 0.25658 61 10 H 1S 0.51510 62 2S 0.23182 63 11 H 1S 0.51521 64 2S 0.20383 65 12 Ag 1S 1.98555 66 2S 0.55398 67 3S 0.07797 68 4PX 1.99842 69 4PY 1.99791 70 4PZ 1.99933 71 5PX 0.21784 72 5PY 0.02642 73 5PZ 0.14031 74 6PX 0.08264 75 6PY 0.01194 76 6PZ -0.03422 77 7D 0 1.65318 78 7D+1 1.68127 79 7D-1 1.68604 80 7D+2 1.68717 81 7D-2 1.69293 82 8D 0 0.28573 83 8D+1 0.29429 84 8D-1 0.29592 85 8D+2 0.29510 86 8D-2 0.29918 87 13 Ag 1S 1.98755 88 2S 0.90468 89 3S 0.30103 90 4PX 1.99776 91 4PY 1.99776 92 4PZ 1.99762 93 5PX 0.07672 94 5PY 0.01218 95 5PZ 0.01599 96 6PX 0.06190 97 6PY -0.00080 98 6PZ 0.00286 99 7D 0 1.67785 100 7D+1 1.65817 101 7D-1 1.68480 102 7D+2 1.67617 103 7D-2 1.67960 104 8D 0 0.30643 105 8D+1 0.30493 106 8D-1 0.30912 107 8D+2 0.30147 108 8D-2 0.30923 109 14 Ag 1S 1.98642 110 2S 0.75059 111 3S 0.03853 112 4PX 1.99828 113 4PY 1.99787 114 4PZ 1.99761 115 5PX 0.20988 116 5PY 0.02181 117 5PZ 0.03460 118 6PX 0.18107 119 6PY 0.00294 120 6PZ -0.00659 121 7D 0 1.66901 122 7D+1 1.66837 123 7D-1 1.68545 124 7D+2 1.68067 125 7D-2 1.68736 126 8D 0 0.30052 127 8D+1 0.29804 128 8D-1 0.30365 129 8D+2 0.29707 130 8D-2 0.30152 131 15 Ag 1S 1.98619 132 2S 0.78791 133 3S -0.00761 134 4PX 1.99823 135 4PY 1.99796 136 4PZ 1.99817 137 5PX 0.12669 138 5PY 0.07444 139 5PZ 0.12404 140 6PX 0.10562 141 6PY -0.02569 142 6PZ -0.01261 143 7D 0 1.67699 144 7D+1 1.66433 145 7D-1 1.67674 146 7D+2 1.67753 147 7D-2 1.67875 148 8D 0 0.30192 149 8D+1 0.29940 150 8D-1 0.29740 151 8D+2 0.29743 152 8D-2 0.30031 153 16 Ag 1S 1.98722 154 2S 0.85994 155 3S 0.34913 156 4PX 1.99772 157 4PY 1.99762 158 4PZ 1.99769 159 5PX 0.03243 160 5PY 0.04790 161 5PZ 0.03972 162 6PX 0.01200 163 6PY 0.03029 164 6PZ 0.01198 165 7D 0 1.68199 166 7D+1 1.68484 167 7D-1 1.67023 168 7D+2 1.67373 169 7D-2 1.67603 170 8D 0 0.30647 171 8D+1 0.30488 172 8D-1 0.30418 173 8D+2 0.30382 174 8D-2 0.30580 175 17 Ag 1S 1.98631 176 2S 0.72268 177 3S 0.19757 178 4PX 1.99796 179 4PY 1.99826 180 4PZ 1.99798 181 5PX 0.05698 182 5PY 0.21303 183 5PZ 0.07560 184 6PX 0.01684 185 6PY 0.17840 186 6PZ 0.03738 187 7D 0 1.68109 188 7D+1 1.68395 189 7D-1 1.67778 190 7D+2 1.66935 191 7D-2 1.68067 192 8D 0 0.30034 193 8D+1 0.29920 194 8D-1 0.30032 195 8D+2 0.30171 196 8D-2 0.30280 197 18 Ag 1S 1.98759 198 2S 0.89262 199 3S 0.31386 200 4PX 1.99766 201 4PY 1.99737 202 4PZ 1.99763 203 5PX 0.01136 204 5PY 0.02273 205 5PZ 0.01108 206 6PX 0.00329 207 6PY 0.00469 208 6PZ 0.00171 209 7D 0 1.68201 210 7D+1 1.68567 211 7D-1 1.67375 212 7D+2 1.67202 213 7D-2 1.67682 214 8D 0 0.31047 215 8D+1 0.31085 216 8D-1 0.30921 217 8D+2 0.30879 218 8D-2 0.31042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274552 0.452197 -0.073143 -0.019483 -0.188810 0.450052 2 C 0.452197 5.110863 0.516610 -0.053593 -0.024480 -0.049662 3 C -0.073143 0.516610 5.053275 0.508199 -0.067839 -0.034543 4 C -0.019483 -0.053593 0.508199 5.079961 0.441986 -0.041966 5 C -0.188810 -0.024480 -0.067839 0.441986 5.290425 0.399960 6 N 0.450052 -0.049662 -0.034543 -0.041966 0.399960 6.433468 7 H 0.003696 -0.027126 0.320963 -0.022574 0.004396 -0.000165 8 H 0.326384 -0.048008 0.004387 -0.000949 0.006027 -0.020976 9 H -0.016423 0.310987 -0.018043 0.003370 0.000759 0.003618 10 H 0.000705 0.003821 -0.026697 0.317644 -0.015140 0.003339 11 H 0.004419 -0.000736 0.005020 -0.037998 0.319815 -0.024689 12 Ag -0.014593 -0.000696 -0.003882 0.001047 -0.021358 0.082313 13 Ag -0.000188 0.000806 -0.000265 0.000670 -0.004495 0.006148 14 Ag -0.003288 -0.000038 -0.000023 -0.000197 0.003476 -0.002568 15 Ag -0.000240 -0.000457 0.000652 -0.002259 0.002074 -0.000095 16 Ag -0.000509 0.000356 0.000140 0.001228 -0.001384 0.000061 17 Ag -0.000108 0.000000 -0.001342 0.003300 -0.013772 -0.002740 18 Ag -0.000001 0.000140 0.000997 0.000086 -0.004144 0.000008 7 8 9 10 11 12 1 C 0.003696 0.326384 -0.016423 0.000705 0.004419 -0.014593 2 C -0.027126 -0.048008 0.310987 0.003821 -0.000736 -0.000696 3 C 0.320963 0.004387 -0.018043 -0.026697 0.005020 -0.003882 4 C -0.022574 -0.000949 0.003370 0.317644 -0.037998 0.001047 5 C 0.004396 0.006027 0.000759 -0.015140 0.319815 -0.021358 6 N -0.000165 -0.020976 0.003618 0.003339 -0.024689 0.082313 7 H 0.493904 -0.000070 -0.001254 -0.001489 -0.000062 0.000843 8 H -0.000070 0.475382 0.001612 0.000002 -0.000084 0.012544 9 H -0.001254 0.001612 0.491483 -0.000085 0.000003 0.001835 10 H -0.001489 0.000002 -0.000085 0.456099 0.000472 -0.000489 11 H -0.000062 -0.000084 0.000003 0.000472 0.422816 0.003728 12 Ag 0.000843 0.012544 0.001835 -0.000489 0.003728 18.554488 13 Ag 0.000027 -0.004474 -0.000156 -0.000018 0.000358 0.088821 14 Ag -0.000002 0.000604 0.000034 0.000072 -0.000131 0.097977 15 Ag -0.000244 0.000617 0.000095 0.001157 0.001539 0.058258 16 Ag 0.000045 -0.000087 -0.000032 0.000668 -0.000900 0.041499 17 Ag 0.000241 -0.000019 -0.000050 0.006880 0.021804 0.020844 18 Ag -0.000071 0.000011 -0.000010 -0.000028 0.003662 0.005745 13 14 15 16 17 18 1 C -0.000188 -0.003288 -0.000240 -0.000509 -0.000108 -0.000001 2 C 0.000806 -0.000038 -0.000457 0.000356 0.000000 0.000140 3 C -0.000265 -0.000023 0.000652 0.000140 -0.001342 0.000997 4 C 0.000670 -0.000197 -0.002259 0.001228 0.003300 0.000086 5 C -0.004495 0.003476 0.002074 -0.001384 -0.013772 -0.004144 6 N 0.006148 -0.002568 -0.000095 0.000061 -0.002740 0.000008 7 H 0.000027 -0.000002 -0.000244 0.000045 0.000241 -0.000071 8 H -0.004474 0.000604 0.000617 -0.000087 -0.000019 0.000011 9 H -0.000156 0.000034 0.000095 -0.000032 -0.000050 -0.000010 10 H -0.000018 0.000072 0.001157 0.000668 0.006880 -0.000028 11 H 0.000358 -0.000131 0.001539 -0.000900 0.021804 0.003662 12 Ag 0.088821 0.097977 0.058258 0.041499 0.020844 0.005745 13 Ag 18.945242 0.168523 0.065131 -0.002496 -0.000712 0.000100 14 Ag 0.168523 18.759574 0.106039 -0.011348 -0.010369 -0.003662 15 Ag 0.065131 0.106039 18.785263 -0.007608 -0.003941 0.018146 16 Ag -0.002496 -0.011348 -0.007608 19.001007 0.229133 0.025839 17 Ag -0.000712 -0.010369 -0.003941 0.229133 18.877275 0.249772 18 Ag 0.000100 -0.003662 0.018146 0.025839 0.249772 18.885004 Mulliken atomic charges: 1 1 C -0.195221 2 C -0.190984 3 C -0.184466 4 C -0.178473 5 C -0.127495 6 N -0.201564 7 H 0.228944 8 H 0.247095 9 H 0.222258 10 H 0.253087 11 H 0.280965 12 Ag 0.071076 13 Ag -0.263019 14 Ag -0.104674 15 Ag -0.024128 16 Ag -0.275610 17 Ag -0.376197 18 Ag -0.181593 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051874 2 C 0.031274 3 C 0.044478 4 C 0.074613 5 C 0.153470 6 N -0.201564 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.071076 13 Ag -0.263019 14 Ag -0.104674 15 Ag -0.024128 16 Ag -0.275610 17 Ag -0.376197 18 Ag -0.181593 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 21105.0007 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -22.8237 Y= -2.6696 Z= 18.9776 Tot= 29.8026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -342.6514 YY= -205.4104 ZZ= -258.4856 XY= -17.3795 XZ= 46.9116 YZ= 3.3299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8023 YY= 63.4388 ZZ= 10.3635 XY= -17.3795 XZ= 46.9116 YZ= 3.3299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3259.8365 YYY= -228.3579 ZZZ= 1822.8473 XYY= -852.0234 XXY= -209.0268 XXZ= 764.6377 XZZ= -850.0719 YZZ= -68.9027 YYZ= 506.8914 XYZ= 5.0320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-31477.2779 YYYY= -2407.9963 ZZZZ=-14894.9220 XXXY= -2177.2313 XXXZ= 6460.8180 YYYX= -1264.3803 YYYZ= 79.3399 ZZZX= 5299.9909 ZZZY= 110.0226 XXYY= -5238.9016 XXZZ= -6958.6267 YYZZ= -2641.0213 XXYZ= 56.9130 YYXZ= 1742.7293 ZZXY= -319.4613 N-N= 1.785776595145D+03 E-N=-6.360720093130D+03 KE= 6.244423844830D+02 Orbital energies and kinetic energies (alpha): 1 2 84 O -0.16246 3.36451 85 O -0.12704 0.88434 86 O -0.10214 0.60313 87 O -0.06267 0.45433 88 O -0.03033 0.48173 89 V 0.01586 1.50505 90 V 0.02868 0.48085 91 V 0.03419 0.49578 92 V 0.03704 1.35320 93 V 0.05100 0.38317 Total kinetic energy from orbitals= 6.244423844830D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 01:35:28 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4504 LenP2D= 18779. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:35:48 2008, MaxMem= 1009254400 cpu: 35.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:35:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:37:06 2008, MaxMem= 1009254400 cpu: 227.0 (Enter /share/apps//g03/l716.exe) Dipole =-8.97952201D+00-1.05029254D+00 7.46635925D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001227465 0.000323888 0.001085899 2 6 0.003072616 0.001038754 0.001791147 3 6 -0.003827440 -0.001410482 -0.002161851 4 6 -0.001057172 0.000149490 0.000645830 5 6 -0.002477380 -0.000499032 -0.001640159 6 7 0.002310920 0.001041413 0.003933868 7 1 -0.000809016 -0.000461011 -0.000879532 8 1 0.002671557 0.000941041 0.000699326 9 1 0.000443379 0.000051933 0.000166274 10 1 -0.001621438 -0.000401143 -0.001397627 11 1 -0.000710999 -0.000691881 -0.000588962 12 47 -0.000144166 0.001331490 -0.005986997 13 47 -0.005082699 -0.000063690 0.001449774 14 47 0.004872626 -0.000912072 0.004110766 15 47 -0.005103447 0.003974230 -0.006546693 16 47 0.004361595 -0.001078487 0.005269416 17 47 0.001857347 -0.005199624 -0.001347116 18 47 0.000016252 0.001865183 0.001396638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546693 RMS 0.002597191 Leave Link 716 at Wed Jul 16 01:37:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007233210 RMS 0.001853425 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00307 0.00527 0.00702 0.01361 Eigenvalues --- 0.01918 0.01951 0.01954 0.02011 0.02036 Eigenvalues --- 0.02070 0.02089 0.02138 0.02462 0.03919 Eigenvalues --- 0.05685 0.06135 0.06866 0.07183 0.07573 Eigenvalues --- 0.08554 0.09216 0.09474 0.10362 0.11414 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.22000 0.22000 0.23496 0.23935 Eigenvalues --- 0.25000 0.25000 0.34868 0.34975 0.34987 Eigenvalues --- 0.35196 0.35326 0.40528 0.41487 0.44134 Eigenvalues --- 0.44685 0.49937 0.514141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.93214255D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.08499104 RMS(Int)= 0.00538216 Iteration 2 RMS(Cart)= 0.00720983 RMS(Int)= 0.00376706 Iteration 3 RMS(Cart)= 0.00021979 RMS(Int)= 0.00376652 Iteration 4 RMS(Cart)= 0.00002880 RMS(Int)= 0.00376651 Iteration 5 RMS(Cart)= 0.00000383 RMS(Int)= 0.00376651 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00376651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65663 -0.00185 0.00000 -0.00339 -0.00339 2.65324 R2 2.57613 -0.00185 0.00000 -0.00293 -0.00293 2.57320 R3 2.05890 -0.00281 0.00000 -0.00630 -0.00630 2.05260 R4 2.67762 -0.00666 0.00000 -0.01212 -0.01212 2.66550 R5 2.05357 -0.00029 0.00000 -0.00065 -0.00065 2.05292 R6 2.65733 -0.00011 0.00000 0.00000 -0.00001 2.65733 R7 2.05715 -0.00095 0.00000 -0.00212 -0.00212 2.05503 R8 2.65622 -0.00021 0.00000 -0.00022 -0.00022 2.65599 R9 2.05695 -0.00209 0.00000 -0.00467 -0.00467 2.05228 R10 2.58276 -0.00589 0.00000 -0.00899 -0.00898 2.57377 R11 2.05149 -0.00036 0.00000 -0.00079 -0.00079 2.05070 R12 4.29026 0.00166 0.00000 0.01345 0.01345 4.30371 R13 5.31148 -0.00043 0.00000 -0.00450 -0.00423 5.30725 R14 5.17270 -0.00419 0.00000 -0.03580 -0.03621 5.13649 R15 5.63049 0.00308 0.00000 0.03884 0.03913 5.66962 R16 5.33444 0.00478 0.00000 0.05174 0.05179 5.38624 R17 5.26373 -0.00202 0.00000 -0.01897 -0.01920 5.24453 R18 5.14724 0.00723 0.00000 0.05901 0.05515 5.20239 R19 5.47936 0.00251 0.00000 0.03727 0.03930 5.51866 R20 5.30844 -0.00390 0.00000 -0.03702 -0.03533 5.27311 R21 5.03148 0.00220 0.00000 0.01827 0.01827 5.04975 A1 2.12736 0.00229 0.00000 0.00740 0.00740 2.13475 A2 2.11955 -0.00033 0.00000 0.00025 0.00025 2.11980 A3 2.03626 -0.00196 0.00000 -0.00763 -0.00764 2.02863 A4 2.07973 -0.00125 0.00000 -0.00469 -0.00470 2.07504 A5 2.08565 0.00099 0.00000 0.00413 0.00413 2.08978 A6 2.11780 0.00026 0.00000 0.00056 0.00056 2.11836 A7 2.07415 -0.00026 0.00000 -0.00046 -0.00047 2.07368 A8 2.10877 -0.00075 0.00000 -0.00404 -0.00404 2.10473 A9 2.10027 0.00101 0.00000 0.00451 0.00451 2.10478 A10 2.07240 0.00110 0.00000 0.00453 0.00452 2.07692 A11 2.13056 0.00004 0.00000 0.00059 0.00060 2.13116 A12 2.08022 -0.00114 0.00000 -0.00513 -0.00513 2.07510 A13 2.13824 -0.00144 0.00000 -0.00493 -0.00494 2.13330 A14 2.10028 0.00177 0.00000 0.00756 0.00756 2.10784 A15 2.04466 -0.00033 0.00000 -0.00262 -0.00262 2.04204 A16 2.07449 -0.00044 0.00000 -0.00183 -0.00184 2.07265 A17 2.15127 -0.00156 0.00000 -0.00465 -0.00466 2.14661 A18 2.05742 0.00200 0.00000 0.00645 0.00644 2.06386 A19 2.38169 -0.00321 0.00000 -0.01371 -0.01287 2.36882 A20 2.77219 0.00171 0.00000 0.00081 -0.00032 2.77187 A21 1.83805 0.00202 0.00000 0.01059 0.01035 1.84840 A22 2.06248 0.00122 0.00000 0.00449 0.00342 2.06591 A23 2.17685 0.00133 0.00000 0.00542 0.00444 2.18130 A24 1.96147 0.00112 0.00000 0.00770 0.01384 1.97531 A25 1.90921 0.00208 0.00000 0.00676 0.00544 1.91465 A26 2.59457 0.00041 0.00000 0.00583 0.00992 2.60450 A27 2.60057 0.00167 0.00000 0.00937 0.00612 2.60669 A28 2.29028 -0.00029 0.00000 -0.01388 -0.03012 2.26015 A29 2.99698 -0.00148 0.00000 -0.01777 -0.04430 2.95268 D1 -0.00020 0.00019 0.00000 0.00710 0.00711 0.00691 D2 3.13854 0.00012 0.00000 0.00459 0.00460 -3.14004 D3 -3.13560 0.00013 0.00000 0.00497 0.00496 -3.13063 D4 0.00315 0.00007 0.00000 0.00246 0.00246 0.00560 D5 -0.00156 -0.00009 0.00000 -0.00418 -0.00418 -0.00574 D6 -3.13947 0.00009 0.00000 0.00427 0.00425 -3.13523 D7 3.13412 -0.00003 0.00000 -0.00212 -0.00212 3.13200 D8 -0.00379 0.00015 0.00000 0.00633 0.00631 0.00251 D9 0.00028 -0.00007 0.00000 -0.00209 -0.00209 -0.00180 D10 3.14028 -0.00005 0.00000 -0.00186 -0.00185 3.13843 D11 -3.13840 0.00000 0.00000 0.00046 0.00046 -3.13795 D12 0.00159 0.00002 0.00000 0.00070 0.00069 0.00229 D13 0.00134 -0.00015 0.00000 -0.00538 -0.00538 -0.00404 D14 -3.13940 -0.00005 0.00000 -0.00218 -0.00218 -3.14158 D15 -3.13867 -0.00017 0.00000 -0.00561 -0.00560 3.13891 D16 0.00377 -0.00007 0.00000 -0.00240 -0.00240 0.00137 D17 -0.00321 0.00027 0.00000 0.00861 0.00860 0.00539 D18 3.13776 0.00021 0.00000 0.00696 0.00694 -3.13848 D19 3.13755 0.00017 0.00000 0.00551 0.00551 -3.14012 D20 -0.00466 0.00012 0.00000 0.00385 0.00385 -0.00081 D21 0.00331 -0.00015 0.00000 -0.00383 -0.00383 -0.00052 D22 3.14142 -0.00032 0.00000 -0.01185 -0.01187 3.12955 D23 -3.13769 -0.00010 0.00000 -0.00223 -0.00223 -3.13992 D24 0.00042 -0.00027 0.00000 -0.01025 -0.01027 -0.00985 D25 0.45037 0.00007 0.00000 0.03041 0.03004 0.48041 D26 2.91273 -0.00019 0.00000 0.04914 0.04850 2.96123 D27 -2.74185 0.00091 0.00000 0.06675 0.06775 -2.67410 D28 -2.68757 0.00025 0.00000 0.03880 0.03843 -2.64914 D29 -0.22522 -0.00001 0.00000 0.05753 0.05690 -0.16832 D30 0.40340 0.00108 0.00000 0.07514 0.07615 0.47954 D31 0.83551 -0.00080 0.00000 0.00131 0.00114 0.83665 D32 -0.28965 0.00042 0.00000 0.01795 0.01625 -0.27339 D33 -2.34564 -0.00031 0.00000 0.02902 0.03045 -2.31519 D34 2.81240 0.00091 0.00000 0.04566 0.04556 2.85796 D35 1.13489 0.00051 0.00000 -0.04220 -0.03609 1.09880 D36 -1.46637 -0.00026 0.00000 -0.01826 -0.02158 -1.48796 D37 -1.27827 0.00111 0.00000 0.16754 0.15975 -1.11853 D38 -0.28762 0.00151 0.00000 0.15237 0.14398 -0.14364 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.281205 0.001800 NO RMS Displacement 0.086934 0.001200 NO Predicted change in Energy=-1.242474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:37:30 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996921 0.063136 -0.256949 2 6 0 0.984615 0.206956 1.139645 3 6 0 2.136492 0.705003 1.783617 4 6 0 3.258272 1.038149 1.003865 5 6 0 3.197251 0.859757 -0.388923 6 7 0 2.084993 0.380217 -1.011756 7 1 0 2.156209 0.830305 2.863670 8 1 0 0.129704 -0.306734 -0.796333 9 1 0 0.093745 -0.060235 1.701011 10 1 0 4.172469 1.425724 1.443714 11 1 0 4.047039 1.104751 -1.017776 12 47 0 2.126210 0.167520 -3.278855 13 47 0 0.220213 0.240062 -5.340273 14 47 0 3.021717 0.422664 -5.832500 15 47 0 5.004352 -0.255596 -4.012796 16 47 0 6.245711 -2.168898 -2.470967 17 47 0 6.713374 0.489961 -1.765166 18 47 0 7.069439 2.877781 -0.619629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.423742 1.410521 0.000000 4 C 2.766588 2.424630 1.406197 0.000000 5 C 2.343816 2.767386 2.422620 1.405491 0.000000 6 N 1.361681 2.422679 2.814648 2.423259 1.361983 7 H 3.416249 2.175651 1.087476 2.171777 3.415259 8 H 1.086187 2.177788 3.421541 3.851929 3.307042 9 H 2.159758 1.086358 2.182940 3.421504 3.853046 10 H 3.851365 3.426407 2.186361 1.086020 2.151727 11 H 3.311653 3.852135 3.414351 2.171088 1.085181 12 Ag 3.227709 4.563763 5.090934 4.514559 3.158801 13 Ag 5.145363 6.524932 7.391759 7.079182 5.810563 14 Ag 5.942712 7.266850 7.672585 6.868090 5.463917 15 Ag 5.501590 6.551327 6.538026 5.467126 4.200248 16 Ag 6.118305 6.808842 6.576204 5.593246 4.775014 17 Ag 5.927456 6.429361 5.795511 4.461588 3.793931 18 Ag 6.702928 6.874113 5.901739 4.532657 4.372584 6 7 8 9 10 6 N 0.000000 7 H 3.902124 0.000000 8 H 2.083617 4.335343 0.000000 9 H 3.393843 2.529544 2.509737 0.000000 10 H 3.388212 2.536947 4.935906 4.348594 0.000000 11 H 2.091557 4.326221 4.169753 4.937361 2.485497 12 Ag 2.277427 6.178251 3.220849 5.383480 5.298387 13 Ag 4.715199 8.449920 4.577616 7.048819 7.940315 14 Ag 4.911092 8.748636 5.853097 8.096913 7.434625 15 Ag 4.234757 7.521761 5.840415 7.536566 5.769955 16 Ag 5.093020 7.360543 6.608902 7.726483 5.704767 17 Ag 4.690584 6.504591 6.702094 7.492435 4.198662 18 Ag 5.588945 6.361239 7.637557 7.916920 3.841652 11 12 13 14 15 11 H 0.000000 12 Ag 3.111343 0.000000 13 Ag 5.837487 2.808475 0.000000 14 Ag 4.969717 2.718112 2.850273 0.000000 15 Ag 3.425950 3.000233 4.989575 2.775284 0.000000 16 Ag 4.202700 4.804354 7.095254 5.330125 2.752986 17 Ag 2.836529 4.841207 7.416534 5.493274 2.920352 18 Ag 3.526622 6.233178 8.726623 7.041710 5.059271 16 17 18 16 Ag 0.000000 17 Ag 2.790411 0.000000 18 Ag 5.438285 2.672213 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1515992 0.0683796 0.0602757 Leave Link 202 at Wed Jul 16 01:37:43 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1783.4123692984 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:37:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4503 LenP2D= 18787. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:38:10 2008, MaxMem= 1009254400 cpu: 22.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:38:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10201.5266251519 Leave Link 401 at Wed Jul 16 01:38:42 2008, MaxMem= 1009254400 cpu: 38.8 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.90855069686 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.90855069686 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.99D-04 MaxDP=2.79D-02 OVMax= 2.65D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91161779414 Delta-E= -0.003067097281 Rises=F Damp=T DIIS: error= 1.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91161779414 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 6.47D-04 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.19D-04 MaxDP=1.54D-02 DE=-3.07D-03 OVMax= 1.57D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.91488393234 Delta-E= -0.003266138195 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91488393234 IErMin= 3 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 8.69D-05 BMatP= 6.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.707D+00 0.130D+01 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.704D+00 0.130D+01 0.405D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=4.55D-03 DE=-3.27D-03 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.91506748252 Delta-E= -0.000183550186 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91506748252 IErMin= 4 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 8.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.434D+00 0.234D+00 0.571D+00 Coeff: -0.238D+00 0.434D+00 0.234D+00 0.571D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=9.35D-04 DE=-1.84D-04 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91507687977 Delta-E= -0.000009397249 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91507687977 IErMin= 5 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 8.25D-07 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.100D+00 0.971D-01 0.307D+00 0.552D+00 Coeff: -0.563D-01 0.100D+00 0.971D-01 0.307D+00 0.552D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=2.63D-04 DE=-9.40D-06 OVMax= 5.97D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91507795947 Delta-E= -0.000001079694 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91507795947 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 8.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.518D-02 0.292D-01 0.113D+00 0.349D+00 0.512D+00 Coeff: 0.206D-02-0.518D-02 0.292D-01 0.113D+00 0.349D+00 0.512D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=1.23D-04 DE=-1.08D-06 OVMax= 1.43D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91507816579 Delta-E= -0.000000206319 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91507816579 IErMin= 7 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-02-0.156D-01 0.468D-02 0.302D-01 0.140D+00 0.297D+00 Coeff-Com: 0.535D+00 Coeff: 0.822D-02-0.156D-01 0.468D-02 0.302D-01 0.140D+00 0.297D+00 Coeff: 0.535D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.51D-05 DE=-2.06D-07 OVMax= 5.90D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91507818367 Delta-E= -0.000000017880 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91507818367 IErMin= 8 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-02-0.857D-02-0.166D-02 0.216D-02 0.331D-01 0.103D+00 Coeff-Com: 0.329D+00 0.539D+00 Coeff: 0.460D-02-0.857D-02-0.166D-02 0.216D-02 0.331D-01 0.103D+00 Coeff: 0.329D+00 0.539D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=1.52D-05 DE=-1.79D-08 OVMax= 5.44D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91507818736 Delta-E= -0.000000003696 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91507818736 IErMin= 9 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.257D-02-0.848D-03-0.113D-02 0.494D-02 0.219D-01 Coeff-Com: 0.102D+00 0.252D+00 0.622D+00 Coeff: 0.139D-02-0.257D-02-0.848D-03-0.113D-02 0.494D-02 0.219D-01 Coeff: 0.102D+00 0.252D+00 0.622D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.05D-06 DE=-3.70D-09 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91507818768 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91507818768 IErMin=10 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.366D-03-0.220D-03-0.858D-03-0.900D-03-0.169D-03 Coeff-Com: 0.143D-01 0.618D-01 0.320D+00 0.606D+00 Coeff: 0.202D-03-0.366D-03-0.220D-03-0.858D-03-0.900D-03-0.169D-03 Coeff: 0.143D-01 0.618D-01 0.320D+00 0.606D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=1.84D-06 DE=-3.15D-10 OVMax= 9.26D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91507818770 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91507818770 IErMin=11 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.320D-03 0.407D-04-0.223D-03-0.162D-02-0.494D-02 Coeff-Com: -0.124D-01-0.169D-01 0.634D-01 0.319D+00 0.654D+00 Coeff: -0.170D-03 0.320D-03 0.407D-04-0.223D-03-0.162D-02-0.494D-02 Coeff: -0.124D-01-0.169D-01 0.634D-01 0.319D+00 0.654D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=7.74D-07 DE=-2.50D-11 OVMax= 5.91D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91507818770 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91507818770 IErMin=12 ErrMin= 3.79D-08 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.183D-03 0.420D-04-0.212D-04-0.595D-03-0.230D-02 Coeff-Com: -0.739D-02-0.144D-01-0.384D-04 0.742D-01 0.318D+00 0.633D+00 Coeff: -0.980D-04 0.183D-03 0.420D-04-0.212D-04-0.595D-03-0.230D-02 Coeff: -0.739D-02-0.144D-01-0.384D-04 0.742D-01 0.318D+00 0.633D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=3.01D-07 DE= 0.00D+00 OVMax= 2.15D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.91507818772 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.91507818772 IErMin=13 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 7.85D-14 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.383D-04 0.169D-04 0.305D-04-0.461D-06-0.295D-03 Coeff-Com: -0.168D-02-0.463D-02-0.124D-01-0.255D-01 0.453D-01 0.355D+00 Coeff-Com: 0.644D+00 Coeff: -0.207D-04 0.383D-04 0.169D-04 0.305D-04-0.461D-06-0.295D-03 Coeff: -0.168D-02-0.463D-02-0.124D-01-0.255D-01 0.453D-01 0.355D+00 Coeff: 0.644D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=1.54D-07 DE=-1.46D-11 OVMax= 1.03D-06 SCF Done: E(RB+HF-LYP) = -1268.91507819 A.U. after 13 cycles Convg = 0.6083D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244848302168D+02 PE=-6.356077449531D+03 EE= 2.679265171828D+03 Leave Link 502 at Wed Jul 16 01:41:08 2008, MaxMem= 1009254400 cpu: 539.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4503 LenP2D= 18787. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:41:28 2008, MaxMem= 1009254400 cpu: 36.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:41:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:42:47 2008, MaxMem= 1009254400 cpu: 227.4 (Enter /share/apps//g03/l716.exe) Dipole =-8.94681960D+00-9.41015423D-01 7.39972886D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356133 -0.000685428 -0.000643337 2 6 0.000378845 0.000345137 0.000327161 3 6 -0.000383952 -0.000122146 -0.000624759 4 6 -0.000106298 0.000072099 0.000555330 5 6 -0.000374214 0.000493349 -0.000458120 6 7 -0.000141545 0.000205040 0.001900140 7 1 0.000001952 -0.000084214 -0.000156868 8 1 0.000376110 0.000182078 0.000040611 9 1 0.000116973 -0.000072760 -0.000136793 10 1 -0.000022634 -0.000070702 -0.000400890 11 1 0.000372550 -0.000309200 0.000323045 12 47 -0.000187099 0.000954616 -0.004125113 13 47 -0.003802088 0.000111140 0.001249545 14 47 0.003862979 -0.000992208 0.002648655 15 47 -0.003935504 0.003073230 -0.004130227 16 47 0.003546751 -0.000544366 0.003516391 17 47 0.000453139 -0.003816412 -0.000875970 18 47 0.000200169 0.001260747 0.000991202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130227 RMS 0.001664284 Leave Link 716 at Wed Jul 16 01:42:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005192223 RMS 0.000995191 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.36D+00 RLast= 2.95D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00247 0.00596 0.00766 0.01346 0.01372 Eigenvalues --- 0.01918 0.01951 0.01955 0.02012 0.02047 Eigenvalues --- 0.02075 0.02091 0.02137 0.02316 0.03561 Eigenvalues --- 0.05684 0.05859 0.06398 0.06997 0.07469 Eigenvalues --- 0.07853 0.09191 0.09487 0.10418 0.11305 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16247 Eigenvalues --- 0.16383 0.21999 0.22464 0.23551 0.24254 Eigenvalues --- 0.24929 0.25015 0.34926 0.34977 0.35195 Eigenvalues --- 0.35251 0.35363 0.41053 0.41711 0.44426 Eigenvalues --- 0.44788 0.51108 0.529761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11233968D-03. Quartic linear search produced a step of 0.86282. Iteration 1 RMS(Cart)= 0.06301341 RMS(Int)= 0.00508827 Iteration 2 RMS(Cart)= 0.00564921 RMS(Int)= 0.00352628 Iteration 3 RMS(Cart)= 0.00032695 RMS(Int)= 0.00352535 Iteration 4 RMS(Cart)= 0.00003317 RMS(Int)= 0.00352534 Iteration 5 RMS(Cart)= 0.00000346 RMS(Int)= 0.00352534 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00352534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65324 -0.00025 -0.00292 0.00117 -0.00176 2.65148 R2 2.57320 -0.00051 -0.00253 0.00008 -0.00244 2.57076 R3 2.05260 -0.00038 -0.00544 0.00216 -0.00328 2.04932 R4 2.66550 -0.00055 -0.01046 0.00566 -0.00481 2.66069 R5 2.05292 -0.00015 -0.00056 -0.00037 -0.00093 2.05199 R6 2.65733 -0.00015 -0.00001 -0.00064 -0.00065 2.65668 R7 2.05503 -0.00017 -0.00183 0.00052 -0.00131 2.05372 R8 2.65599 -0.00019 -0.00019 -0.00063 -0.00082 2.65517 R9 2.05228 -0.00021 -0.00403 0.00201 -0.00202 2.05026 R10 2.57377 -0.00023 -0.00775 0.00522 -0.00252 2.57125 R11 2.05070 0.00003 -0.00068 0.00072 0.00004 2.05073 R12 4.30371 0.00071 0.01161 0.00499 0.01660 4.32031 R13 5.30725 -0.00037 -0.00365 -0.01077 -0.01406 5.29319 R14 5.13649 -0.00298 -0.03124 -0.01887 -0.05058 5.08591 R15 5.66962 0.00151 0.03376 0.01924 0.05331 5.72293 R16 5.38624 0.00372 0.04469 0.05896 0.10361 5.48985 R17 5.24453 -0.00133 -0.01657 -0.03179 -0.04859 5.19594 R18 5.20239 0.00519 0.04758 0.07125 0.11618 5.31857 R19 5.51866 0.00154 0.03391 0.02611 0.06149 5.58015 R20 5.27311 -0.00302 -0.03048 -0.04962 -0.07896 5.19415 R21 5.04975 0.00158 0.01576 0.02001 0.03577 5.08553 A1 2.13475 -0.00020 0.00638 -0.00682 -0.00044 2.13431 A2 2.11980 0.00027 0.00021 0.00280 0.00301 2.12281 A3 2.02863 -0.00008 -0.00659 0.00401 -0.00258 2.02605 A4 2.07504 -0.00007 -0.00405 0.00247 -0.00159 2.07345 A5 2.08978 -0.00005 0.00356 -0.00349 0.00007 2.08985 A6 2.11836 0.00012 0.00048 0.00105 0.00153 2.11988 A7 2.07368 0.00024 -0.00041 0.00245 0.00204 2.07571 A8 2.10473 -0.00014 -0.00349 0.00145 -0.00205 2.10268 A9 2.10478 -0.00010 0.00389 -0.00389 -0.00001 2.10477 A10 2.07692 -0.00008 0.00390 -0.00355 0.00035 2.07727 A11 2.13116 0.00040 0.00052 0.00410 0.00461 2.13577 A12 2.07510 -0.00032 -0.00442 -0.00056 -0.00499 2.07010 A13 2.13330 -0.00037 -0.00426 0.00048 -0.00381 2.12949 A14 2.10784 -0.00019 0.00652 -0.00823 -0.00175 2.10609 A15 2.04204 0.00056 -0.00226 0.00779 0.00548 2.04751 A16 2.07265 0.00047 -0.00158 0.00504 0.00346 2.07611 A17 2.14661 -0.00132 -0.00402 -0.00701 -0.01104 2.13557 A18 2.06386 0.00084 0.00556 0.00205 0.00760 2.07146 A19 2.36882 -0.00169 -0.01110 -0.01065 -0.02118 2.34764 A20 2.77187 0.00051 -0.00028 0.00534 0.00313 2.77500 A21 1.84840 0.00067 0.00893 -0.00834 0.00069 1.84909 A22 2.06591 0.00102 0.00295 0.01883 0.02054 2.08645 A23 2.18130 0.00071 0.00383 0.01469 0.01728 2.19858 A24 1.97531 0.00152 0.01194 0.02013 0.03914 2.01445 A25 1.91465 0.00102 0.00469 -0.00270 0.00057 1.91522 A26 2.60450 0.00094 0.00856 0.01135 0.02472 2.62922 A27 2.60669 0.00066 0.00528 0.01014 0.01124 2.61793 A28 2.26015 0.00077 -0.02599 -0.00261 -0.03720 2.22295 A29 2.95268 -0.00084 -0.03822 -0.01421 -0.07788 2.87480 D1 0.00691 -0.00003 0.00613 -0.00833 -0.00220 0.00471 D2 -3.14004 0.00003 0.00397 -0.00107 0.00290 -3.13714 D3 -3.13063 0.00002 0.00428 -0.00245 0.00183 -3.12880 D4 0.00560 0.00007 0.00212 0.00481 0.00693 0.01253 D5 -0.00574 0.00006 -0.00360 0.00935 0.00575 0.00001 D6 -3.13523 0.00005 0.00366 0.00090 0.00454 -3.13069 D7 3.13200 0.00002 -0.00183 0.00375 0.00194 3.13394 D8 0.00251 0.00001 0.00544 -0.00470 0.00073 0.00324 D9 -0.00180 -0.00002 -0.00180 -0.00020 -0.00198 -0.00378 D10 3.13843 0.00006 -0.00160 0.00742 0.00582 -3.13893 D11 -3.13795 -0.00008 0.00040 -0.00757 -0.00717 3.13807 D12 0.00229 0.00001 0.00060 0.00004 0.00064 0.00292 D13 -0.00404 0.00003 -0.00464 0.00716 0.00251 -0.00153 D14 -3.14158 0.00009 -0.00188 0.01034 0.00846 -3.13312 D15 3.13891 -0.00005 -0.00483 -0.00046 -0.00531 3.13361 D16 0.00137 0.00001 -0.00207 0.00272 0.00065 0.00203 D17 0.00539 0.00000 0.00742 -0.00635 0.00107 0.00646 D18 -3.13848 0.00020 0.00599 0.01215 0.01809 -3.12039 D19 -3.14012 -0.00006 0.00475 -0.00942 -0.00464 3.13842 D20 -0.00081 0.00014 0.00332 0.00908 0.01238 0.01157 D21 -0.00052 -0.00005 -0.00330 -0.00188 -0.00517 -0.00569 D22 3.12955 -0.00005 -0.01024 0.00611 -0.00413 3.12541 D23 -3.13992 -0.00024 -0.00192 -0.01969 -0.02164 3.12163 D24 -0.00985 -0.00024 -0.00886 -0.01171 -0.02060 -0.03045 D25 0.48041 -0.00005 0.02592 -0.03174 -0.00627 0.47414 D26 2.96123 0.00005 0.04185 0.03056 0.07168 3.03291 D27 -2.67410 0.00032 0.05845 -0.04762 0.01199 -2.66210 D28 -2.64914 -0.00006 0.03316 -0.04018 -0.00745 -2.65659 D29 -0.16832 0.00004 0.04909 0.02212 0.07050 -0.09782 D30 0.47954 0.00031 0.06570 -0.05605 0.01081 0.49035 D31 0.83665 -0.00067 0.00098 -0.03314 -0.03280 0.80385 D32 -0.27339 0.00019 0.01402 -0.01352 -0.00143 -0.27483 D33 -2.31519 -0.00040 0.02627 -0.04595 -0.01817 -2.33336 D34 2.85796 0.00047 0.03931 -0.02633 0.01320 2.87115 D35 1.09880 0.00130 -0.03114 0.07539 0.05153 1.15033 D36 -1.48796 0.00001 -0.01862 0.07577 0.05323 -1.43473 D37 -1.11853 0.00024 0.13783 0.02793 0.15694 -0.96159 D38 -0.14364 0.00018 0.12423 0.00877 0.12279 -0.02085 Item Value Threshold Converged? Maximum Force 0.005192 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.388179 0.001800 NO RMS Displacement 0.064917 0.001200 NO Predicted change in Energy=-1.082368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:43:08 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006595 0.082034 -0.263950 2 6 0 0.990928 0.224969 1.131767 3 6 0 2.140642 0.720753 1.775784 4 6 0 3.265597 1.051024 1.000014 5 6 0 3.208719 0.874596 -0.392761 6 7 0 2.095286 0.400663 -1.014870 7 1 0 2.159173 0.840081 2.855837 8 1 0 0.142819 -0.284181 -0.807836 9 1 0 0.100470 -0.045987 1.691026 10 1 0 4.182748 1.429923 1.438636 11 1 0 4.068044 1.102339 -1.015140 12 47 0 2.116373 0.188452 -3.291114 13 47 0 0.154094 0.263670 -5.288516 14 47 0 3.007254 0.375614 -5.823831 15 47 0 5.008948 -0.279504 -4.056293 16 47 0 6.379089 -2.179553 -2.496245 17 47 0 6.767923 0.450763 -1.799686 18 47 0 6.864024 2.804867 -0.499220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403104 0.000000 3 C 2.419616 1.407978 0.000000 4 C 2.763989 2.423601 1.405853 0.000000 5 C 2.343949 2.768537 2.422199 1.405057 0.000000 6 N 1.360388 2.420438 2.809317 2.419163 1.360648 7 H 3.411179 2.171538 1.086782 2.170887 3.414107 8 H 1.084451 2.177288 3.417058 3.847445 3.303754 9 H 2.158560 1.085865 2.181141 3.420374 3.853680 10 H 3.847539 3.425463 2.187873 1.084952 2.147356 11 H 3.313273 3.853262 3.413173 2.169654 1.085201 12 Ag 3.225935 4.563971 5.094840 4.525320 3.172453 13 Ag 5.099609 6.474705 7.352525 7.060239 5.802790 14 Ag 5.916174 7.243522 7.656651 6.862054 5.457664 15 Ag 5.525523 6.581408 6.575775 5.511425 4.241961 16 Ag 6.241924 6.926505 6.680303 5.688083 4.878905 17 Ag 5.973889 6.482135 5.853941 4.523818 3.850586 18 Ag 6.463641 6.618855 5.641765 4.274616 4.135038 6 7 8 9 10 6 N 0.000000 7 H 3.896093 0.000000 8 H 2.079424 4.330375 0.000000 9 H 3.391262 2.525898 2.510546 0.000000 10 H 3.381799 2.539926 4.930093 4.348218 0.000000 11 H 2.093829 4.324006 4.168069 4.937978 2.478203 12 Ag 2.286212 6.181541 3.207018 5.379641 5.308643 13 Ag 4.695854 8.407322 4.514062 6.986613 7.927469 14 Ag 4.894735 8.733362 5.813822 8.068471 7.432146 15 Ag 4.266416 7.559909 5.850786 7.561703 5.813690 16 Ag 5.215646 7.454573 6.733070 7.842602 5.773693 17 Ag 4.738352 6.562472 6.739133 7.542332 4.257772 18 Ag 5.365347 6.103475 7.403517 7.659648 3.582597 11 12 13 14 15 11 H 0.000000 12 Ag 3.134368 0.000000 13 Ag 5.855263 2.801037 0.000000 14 Ag 4.977641 2.691349 2.905102 0.000000 15 Ag 3.470360 3.028444 5.038156 2.749573 0.000000 16 Ag 4.278483 4.940649 7.246839 5.382470 2.814467 17 Ag 2.886073 4.891839 7.479951 5.508360 2.952890 18 Ag 3.313953 6.097581 8.626598 7.009096 5.060377 16 17 18 16 Ag 0.000000 17 Ag 2.748626 0.000000 18 Ag 5.391448 2.691144 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1500968 0.0692822 0.0595159 Leave Link 202 at Wed Jul 16 01:43:20 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1780.9739195033 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:43:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4502 LenP2D= 18783. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:43:47 2008, MaxMem= 1009254400 cpu: 21.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:43:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10206.2187419665 Leave Link 401 at Wed Jul 16 01:44:18 2008, MaxMem= 1009254400 cpu: 38.8 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91474472887 DIIS: error= 8.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91474472887 IErMin= 1 ErrMin= 8.27D-04 ErrMax= 8.27D-04 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.89D-04 MaxDP=1.80D-02 OVMax= 1.81D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91628198169 Delta-E= -0.001537252816 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91628198169 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.266D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.265D-02 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=4.40D-03 DE=-1.54D-03 OVMax= 8.65D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91626678276 Delta-E= 0.000015198929 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91628198169 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.296D-01 0.628D+00 0.402D+00 Coeff-En: 0.000D+00 0.573D+00 0.427D+00 Coeff: -0.105D-01 0.593D+00 0.418D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=2.70D-03 DE= 1.52D-05 OVMax= 5.51D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91633018252 Delta-E= -0.000063399767 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91633018252 IErMin= 4 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.218D+00 0.229D+00 0.566D+00 Coeff: -0.141D-01 0.218D+00 0.229D+00 0.566D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=5.56D-04 DE=-6.34D-05 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91633323540 Delta-E= -0.000003052871 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91633323540 IErMin= 5 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.410D-01 0.840D-01 0.346D+00 0.534D+00 Coeff: -0.450D-02 0.410D-01 0.840D-01 0.346D+00 0.534D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=1.84D-04 DE=-3.05D-06 OVMax= 5.71D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91633369350 Delta-E= -0.000000458108 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91633369350 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-05-0.188D-01 0.122D-01 0.119D+00 0.328D+00 0.560D+00 Coeff: -0.942D-05-0.188D-01 0.122D-01 0.119D+00 0.328D+00 0.560D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=5.02D-05 DE=-4.58D-07 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91633376819 Delta-E= -0.000000074686 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91633376819 IErMin= 7 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.165D-01-0.211D-03 0.425D-01 0.156D+00 0.337D+00 Coeff-Com: 0.481D+00 Coeff: 0.466D-03-0.165D-01-0.211D-03 0.425D-01 0.156D+00 0.337D+00 Coeff: 0.481D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=2.40D-05 DE=-7.47D-08 OVMax= 5.00D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91633377491 Delta-E= -0.000000006721 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91633377491 IErMin= 8 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 5.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.689D-02-0.180D-02 0.682D-02 0.395D-01 0.104D+00 Coeff-Com: 0.276D+00 0.582D+00 Coeff: 0.278D-03-0.689D-02-0.180D-02 0.682D-02 0.395D-01 0.104D+00 Coeff: 0.276D+00 0.582D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=6.56D-06 DE=-6.72D-09 OVMax= 2.84D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91633377579 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91633377579 IErMin= 9 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 5.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-04-0.942D-03-0.535D-03-0.173D-02-0.125D-02 0.109D-02 Coeff-Com: 0.553D-01 0.292D+00 0.656D+00 Coeff: 0.633D-04-0.942D-03-0.535D-03-0.173D-02-0.125D-02 0.109D-02 Coeff: 0.553D-01 0.292D+00 0.656D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.70D-06 DE=-8.80D-10 OVMax= 1.49D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91633377589 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91633377589 IErMin=10 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 6.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-06 0.291D-03-0.368D-04-0.151D-02-0.484D-02-0.115D-01 Coeff-Com: -0.631D-02 0.768D-01 0.331D+00 0.616D+00 Coeff: 0.607D-06 0.291D-03-0.368D-04-0.151D-02-0.484D-02-0.115D-01 Coeff: -0.631D-02 0.768D-01 0.331D+00 0.616D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=9.20D-07 DE=-1.01D-10 OVMax= 5.17D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91633377593 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91633377593 IErMin=11 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 9.87D-13 BMatP= 8.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-05 0.284D-03 0.458D-04-0.598D-03-0.255D-02-0.696D-02 Coeff-Com: -0.107D-01 0.615D-02 0.114D+00 0.309D+00 0.592D+00 Coeff: -0.778D-05 0.284D-03 0.458D-04-0.598D-03-0.255D-02-0.696D-02 Coeff: -0.107D-01 0.615D-02 0.114D+00 0.309D+00 0.592D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.15D-07 DE=-3.87D-11 OVMax= 2.06D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91633377591 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91633377593 IErMin=12 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 9.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.758D-04 0.173D-04-0.685D-04-0.430D-03-0.145D-02 Coeff-Com: -0.335D-02-0.662D-02 0.595D-02 0.307D-01 0.230D+00 0.745D+00 Coeff: -0.292D-05 0.758D-04 0.173D-04-0.685D-04-0.430D-03-0.145D-02 Coeff: -0.335D-02-0.662D-02 0.595D-02 0.307D-01 0.230D+00 0.745D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.68D-07 DE= 2.09D-11 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -1268.91633378 A.U. after 12 cycles Convg = 0.6751D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.245080234028D+02 PE=-6.351274910813D+03 EE= 2.676876634131D+03 Leave Link 502 at Wed Jul 16 01:46:37 2008, MaxMem= 1009254400 cpu: 511.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4502 LenP2D= 18783. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:46:57 2008, MaxMem= 1009254400 cpu: 34.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:47:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:48:15 2008, MaxMem= 1009254400 cpu: 227.1 (Enter /share/apps//g03/l716.exe) Dipole =-8.88857194D+00-9.47849538D-01 7.26374826D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340964 0.000318283 -0.000808859 2 6 -0.000766372 -0.000421728 -0.000235086 3 6 0.001068776 0.000189294 0.000590793 4 6 -0.000022731 -0.000114649 0.000203412 5 6 -0.000227863 -0.000671825 0.000313436 6 7 0.000181353 -0.000559434 -0.000677375 7 1 0.000129966 0.000241978 0.000362134 8 1 -0.000776279 -0.000328819 -0.000264573 9 1 -0.000180855 0.000006960 0.000091450 10 1 0.000486486 0.000408111 0.000282367 11 1 -0.000109452 0.000531893 0.000105245 12 47 -0.000409276 0.000740652 -0.001214921 13 47 -0.001772206 0.000252568 0.000778894 14 47 0.001650633 -0.000636538 0.000048162 15 47 -0.001224810 0.000544922 -0.000460947 16 47 0.001672573 -0.000212221 0.000581366 17 47 -0.000179242 -0.000835197 -0.000005686 18 47 0.000820263 0.000545749 0.000310190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772206 RMS 0.000647217 Leave Link 716 at Wed Jul 16 01:48:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003013034 RMS 0.000782765 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.16D+00 RLast= 3.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00242 0.00519 0.00652 0.01358 0.01509 Eigenvalues --- 0.01919 0.01952 0.01957 0.02013 0.02051 Eigenvalues --- 0.02080 0.02096 0.02141 0.02370 0.03333 Eigenvalues --- 0.05723 0.06033 0.06665 0.07003 0.07530 Eigenvalues --- 0.07857 0.09188 0.09506 0.10572 0.11394 Eigenvalues --- 0.15997 0.15999 0.16000 0.16009 0.16339 Eigenvalues --- 0.16971 0.22002 0.22649 0.23398 0.23938 Eigenvalues --- 0.24883 0.25031 0.34930 0.34978 0.35196 Eigenvalues --- 0.35320 0.35509 0.41154 0.41930 0.44456 Eigenvalues --- 0.45082 0.51280 0.540401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.67086282D-04. Quartic linear search produced a step of 0.26258. Iteration 1 RMS(Cart)= 0.05900781 RMS(Int)= 0.00117703 Iteration 2 RMS(Cart)= 0.00356958 RMS(Int)= 0.00036009 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00036009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65148 0.00083 -0.00046 0.00196 0.00149 2.65297 R2 2.57076 0.00055 -0.00064 0.00094 0.00030 2.57106 R3 2.04932 0.00086 -0.00086 0.00224 0.00138 2.05070 R4 2.66069 0.00159 -0.00126 0.00310 0.00183 2.66252 R5 2.05199 0.00019 -0.00024 0.00059 0.00035 2.05234 R6 2.65668 0.00000 -0.00017 -0.00004 -0.00021 2.65647 R7 2.05372 0.00039 -0.00034 0.00109 0.00075 2.05447 R8 2.65517 0.00050 -0.00022 0.00125 0.00104 2.65621 R9 2.05026 0.00067 -0.00053 0.00174 0.00121 2.05148 R10 2.57125 0.00053 -0.00066 0.00005 -0.00061 2.57065 R11 2.05073 -0.00004 0.00001 -0.00023 -0.00022 2.05052 R12 4.32031 -0.00008 0.00436 0.00072 0.00508 4.32540 R13 5.29319 -0.00028 -0.00369 -0.00955 -0.01307 5.28012 R14 5.08591 -0.00120 -0.01328 0.00149 -0.01212 5.07379 R15 5.72293 0.00174 0.01400 0.03327 0.04719 5.77012 R16 5.48985 0.00166 0.02721 0.03620 0.06329 5.55314 R17 5.19594 -0.00004 -0.01276 -0.01403 -0.02643 5.16951 R18 5.31857 0.00174 0.03051 0.03385 0.06427 5.38284 R19 5.58015 0.00103 0.01615 0.01920 0.03553 5.61568 R20 5.19415 -0.00098 -0.02073 -0.01515 -0.03600 5.15815 R21 5.08553 0.00067 0.00939 0.01146 0.02085 5.10638 A1 2.13431 -0.00033 -0.00012 -0.00066 -0.00078 2.13353 A2 2.12281 -0.00003 0.00079 -0.00064 0.00015 2.12295 A3 2.02605 0.00036 -0.00068 0.00132 0.00064 2.02669 A4 2.07345 0.00020 -0.00042 0.00087 0.00045 2.07390 A5 2.08985 -0.00011 0.00002 -0.00028 -0.00026 2.08959 A6 2.11988 -0.00009 0.00040 -0.00059 -0.00019 2.11969 A7 2.07571 -0.00017 0.00053 -0.00092 -0.00040 2.07532 A8 2.10268 0.00027 -0.00054 0.00138 0.00082 2.10351 A9 2.10477 -0.00010 0.00000 -0.00039 -0.00041 2.10436 A10 2.07727 -0.00014 0.00009 -0.00053 -0.00043 2.07685 A11 2.13577 0.00003 0.00121 0.00041 0.00161 2.13737 A12 2.07010 0.00011 -0.00131 0.00018 -0.00114 2.06896 A13 2.12949 0.00054 -0.00100 0.00203 0.00101 2.13050 A14 2.10609 -0.00045 -0.00046 -0.00170 -0.00220 2.10389 A15 2.04751 -0.00009 0.00144 -0.00011 0.00129 2.04880 A16 2.07611 -0.00010 0.00091 -0.00080 0.00010 2.07621 A17 2.13557 -0.00101 -0.00290 -0.00567 -0.00860 2.12697 A18 2.07146 0.00111 0.00199 0.00636 0.00833 2.07979 A19 2.34764 -0.00189 -0.00556 -0.01127 -0.01761 2.33003 A20 2.77500 0.00147 0.00082 0.01570 0.01527 2.79027 A21 1.84909 0.00133 0.00018 0.00179 0.00331 1.85240 A22 2.08645 0.00055 0.00539 0.00947 0.01426 2.10071 A23 2.19858 0.00056 0.00454 0.01119 0.01493 2.21351 A24 2.01445 0.00102 0.01028 0.01151 0.02213 2.03659 A25 1.91522 0.00171 0.00015 0.02579 0.02556 1.94078 A26 2.62922 0.00012 0.00649 0.01226 0.01877 2.64798 A27 2.61793 0.00091 0.00295 0.00614 0.00812 2.62604 A28 2.22295 0.00301 -0.00977 0.01193 0.00164 2.22459 A29 2.87480 0.00026 -0.02045 0.00091 -0.02100 2.85380 D1 0.00471 0.00008 -0.00058 0.00638 0.00580 0.01051 D2 -3.13714 0.00000 0.00076 0.00055 0.00131 -3.13583 D3 -3.12880 0.00002 0.00048 0.00274 0.00320 -3.12559 D4 0.01253 -0.00006 0.00182 -0.00310 -0.00128 0.01125 D5 0.00001 -0.00011 0.00151 -0.00863 -0.00712 -0.00711 D6 -3.13069 0.00001 0.00119 0.00365 0.00479 -3.12590 D7 3.13394 -0.00006 0.00051 -0.00518 -0.00466 3.12928 D8 0.00324 0.00007 0.00019 0.00710 0.00725 0.01049 D9 -0.00378 0.00002 -0.00052 0.00110 0.00058 -0.00320 D10 -3.13893 -0.00016 0.00153 -0.00994 -0.00841 3.13584 D11 3.13807 0.00011 -0.00188 0.00704 0.00515 -3.13996 D12 0.00292 -0.00007 0.00017 -0.00400 -0.00384 -0.00092 D13 -0.00153 -0.00008 0.00066 -0.00597 -0.00531 -0.00684 D14 -3.13312 -0.00023 0.00222 -0.01402 -0.01180 3.13827 D15 3.13361 0.00009 -0.00139 0.00509 0.00370 3.13730 D16 0.00203 -0.00005 0.00017 -0.00296 -0.00280 -0.00077 D17 0.00646 0.00006 0.00028 0.00386 0.00414 0.01060 D18 -3.12039 -0.00026 0.00475 -0.01430 -0.00956 -3.12995 D19 3.13842 0.00019 -0.00122 0.01161 0.01039 -3.13438 D20 0.01157 -0.00013 0.00325 -0.00655 -0.00330 0.00827 D21 -0.00569 0.00004 -0.00136 0.00341 0.00206 -0.00363 D22 3.12541 -0.00009 -0.00109 -0.00849 -0.00963 3.11578 D23 3.12163 0.00035 -0.00568 0.02097 0.01531 3.13694 D24 -0.03045 0.00021 -0.00541 0.00907 0.00362 -0.02683 D25 0.47414 -0.00020 -0.00165 -0.00375 -0.00524 0.46889 D26 3.03291 0.00000 0.01882 0.07527 0.09448 3.12739 D27 -2.66210 0.00018 0.00315 -0.00164 0.00096 -2.66114 D28 -2.65659 -0.00007 -0.00196 0.00854 0.00674 -2.64985 D29 -0.09782 0.00013 0.01851 0.08756 0.10646 0.00864 D30 0.49035 0.00031 0.00284 0.01065 0.01294 0.50330 D31 0.80385 -0.00053 -0.00861 -0.04630 -0.05444 0.74941 D32 -0.27483 -0.00075 -0.00038 -0.04770 -0.04789 -0.32271 D33 -2.33336 -0.00021 -0.00477 -0.04449 -0.04911 -2.38247 D34 2.87115 -0.00043 0.00347 -0.04589 -0.04256 2.82860 D35 1.15033 0.00196 0.01353 0.04735 0.06130 1.21163 D36 -1.43473 -0.00131 0.01398 -0.01184 0.00150 -1.43323 D37 -0.96159 -0.00175 0.04121 -0.01298 0.02791 -0.93368 D38 -0.02085 -0.00025 0.03224 0.02547 0.05695 0.03609 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.267605 0.001800 NO RMS Displacement 0.061771 0.001200 NO Predicted change in Energy=-4.012834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:48:37 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985405 0.086350 -0.269518 2 6 0 0.957101 0.216927 1.128002 3 6 0 2.104431 0.698968 1.788610 4 6 0 3.238912 1.028818 1.026861 5 6 0 3.195864 0.859624 -0.367860 6 7 0 2.086453 0.397978 -1.005497 7 1 0 2.110977 0.816011 2.869448 8 1 0 0.122960 -0.266230 -0.825843 9 1 0 0.057630 -0.048828 1.675570 10 1 0 4.151992 1.407693 1.475476 11 1 0 4.060746 1.096097 -0.978984 12 47 0 2.108502 0.208870 -3.286466 13 47 0 0.120678 0.333590 -5.246087 14 47 0 3.003403 0.309590 -5.815870 15 47 0 5.015316 -0.305128 -4.067227 16 47 0 6.463039 -2.158681 -2.460286 17 47 0 6.869681 0.477534 -1.880971 18 47 0 7.005634 2.861338 -0.615758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403892 0.000000 3 C 2.421448 1.408947 0.000000 4 C 2.765347 2.424058 1.405743 0.000000 5 C 2.343876 2.768162 2.422272 1.405606 0.000000 6 N 1.360546 2.420751 2.810330 2.420042 1.360327 7 H 3.413565 2.173238 1.087177 2.170865 3.414535 8 H 1.085182 2.178701 3.419532 3.849522 3.304547 9 H 2.159260 1.086050 2.182056 3.420921 3.853492 10 H 3.849445 3.427242 2.189258 1.085595 2.147662 11 H 3.313707 3.852913 3.412398 2.168721 1.085086 12 Ag 3.221543 4.562162 5.098688 4.533755 3.181838 13 Ag 5.057185 6.429792 7.318179 7.039645 5.790559 14 Ag 5.906283 7.239703 7.667326 6.884455 5.479087 15 Ag 5.551219 6.613021 6.616063 5.557405 4.283966 16 Ag 6.312218 6.988181 6.724339 5.719732 4.915572 17 Ag 6.113470 6.639310 6.018511 4.684217 3.991545 18 Ag 6.638042 6.827764 5.871850 4.499391 4.310761 6 7 8 9 10 6 N 0.000000 7 H 3.897506 0.000000 8 H 2.080566 4.333432 0.000000 9 H 3.391737 2.527751 2.511692 0.000000 10 H 3.382485 2.541454 4.932665 4.350321 0.000000 11 H 2.094255 4.323249 4.169598 4.937859 2.475842 12 Ag 2.288901 6.185783 3.197306 5.375341 5.318752 13 Ag 4.674507 8.369942 4.460757 6.932500 7.911043 14 Ag 4.897785 8.745722 5.790414 8.057774 7.462494 15 Ag 4.294972 7.603263 5.868836 7.591051 5.865206 16 Ag 5.273274 7.496353 6.815377 7.911134 5.792252 17 Ag 4.863338 6.732483 6.869114 7.702602 4.417779 18 Ag 5.515286 6.347259 7.562871 7.873628 3.824869 11 12 13 14 15 11 H 0.000000 12 Ag 3.150064 0.000000 13 Ag 5.857792 2.794121 0.000000 14 Ag 5.013187 2.684935 2.938594 0.000000 15 Ag 3.523050 3.053416 5.074953 2.735585 0.000000 16 Ag 4.307997 5.024924 7.361905 5.414923 2.848477 17 Ag 3.014352 4.971561 7.542796 5.519035 2.971690 18 Ag 3.452589 6.176582 8.673642 7.040627 5.089254 16 17 18 16 Ag 0.000000 17 Ag 2.729578 0.000000 18 Ag 5.375619 2.702178 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1481151 0.0679588 0.0586689 Leave Link 202 at Wed Jul 16 01:48:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1769.6494146859 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:48:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4497 LenP2D= 18697. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:49:15 2008, MaxMem= 1009254400 cpu: 22.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:49:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.0589690387 Leave Link 401 at Wed Jul 16 01:49:46 2008, MaxMem= 1009254400 cpu: 38.6 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91557305874 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91557305874 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.61D-04 MaxDP=7.81D-03 OVMax= 1.47D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91612227967 Delta-E= -0.000549220922 Rises=F Damp=T DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91612227967 IErMin= 2 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+01 0.204D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.64D-03 DE=-5.49D-04 OVMax= 4.77D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91669318441 Delta-E= -0.000570904746 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91669318441 IErMin= 3 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: -0.683D+00 0.129D+01 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.681D+00 0.129D+01 0.396D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=1.51D-03 DE=-5.71D-04 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91673454658 Delta-E= -0.000041362164 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91673454658 IErMin= 4 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 2.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D+00 0.448D+00 0.180D+00 0.612D+00 Coeff: -0.240D+00 0.448D+00 0.180D+00 0.612D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.72D-06 MaxDP=2.86D-04 DE=-4.14D-05 OVMax= 8.28D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91673525707 Delta-E= -0.000000710493 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91673525707 IErMin= 5 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 6.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.101D+00 0.602D-01 0.397D+00 0.497D+00 Coeff: -0.552D-01 0.101D+00 0.602D-01 0.397D+00 0.497D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.56D-04 DE=-7.10D-07 OVMax= 3.11D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91673557351 Delta-E= -0.000000316438 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91673557351 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.276D-01 0.596D-02 0.149D+00 0.313D+00 0.545D+00 Coeff: 0.140D-01-0.276D-01 0.596D-02 0.149D+00 0.313D+00 0.545D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=4.69D-05 DE=-3.16D-07 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91673561900 Delta-E= -0.000000045495 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91673561900 IErMin= 7 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.240D-01-0.176D-02 0.456D-01 0.115D+00 0.261D+00 Coeff-Com: 0.591D+00 Coeff: 0.125D-01-0.240D-01-0.176D-02 0.456D-01 0.115D+00 0.261D+00 Coeff: 0.591D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=1.03D-05 DE=-4.55D-08 OVMax= 4.03D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91673562158 Delta-E= -0.000000002580 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91673562158 IErMin= 8 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-02-0.121D-01-0.249D-02 0.425D-02 0.222D-01 0.770D-01 Coeff-Com: 0.348D+00 0.557D+00 Coeff: 0.641D-02-0.121D-01-0.249D-02 0.425D-02 0.222D-01 0.770D-01 Coeff: 0.348D+00 0.557D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.42D-06 DE=-2.58D-09 OVMax= 1.80D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91673562216 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91673562216 IErMin= 9 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.214D-02-0.585D-03-0.172D-02-0.396D-02 0.566D-03 Coeff-Com: 0.808D-01 0.254D+00 0.671D+00 Coeff: 0.115D-02-0.214D-02-0.585D-03-0.172D-02-0.396D-02 0.566D-03 Coeff: 0.808D-01 0.254D+00 0.671D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=1.62D-06 DE=-5.75D-10 OVMax= 8.79D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91673562219 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91673562219 IErMin=10 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 9.81D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.527D-03 0.282D-04-0.146D-02-0.506D-02-0.104D-01 Coeff-Com: -0.105D-01 0.435D-01 0.410D+00 0.574D+00 Coeff: -0.269D-03 0.527D-03 0.282D-04-0.146D-02-0.506D-02-0.104D-01 Coeff: -0.105D-01 0.435D-01 0.410D+00 0.574D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=9.91D-07 DE=-3.05D-11 OVMax= 3.63D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91673562222 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91673562222 IErMin=11 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 9.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03 0.401D-03 0.499D-04-0.547D-03-0.211D-02-0.541D-02 Coeff-Com: -0.108D-01 0.170D-02 0.150D+00 0.281D+00 0.586D+00 Coeff: -0.209D-03 0.401D-03 0.499D-04-0.547D-03-0.211D-02-0.541D-02 Coeff: -0.108D-01 0.170D-02 0.150D+00 0.281D+00 0.586D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.99D-07 DE=-3.14D-11 OVMax= 1.49D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91673562224 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91673562224 IErMin=12 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 5.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.176D-03 0.253D-04-0.122D-03-0.605D-03-0.194D-02 Coeff-Com: -0.560D-02-0.470D-02 0.338D-01 0.819D-01 0.337D+00 0.561D+00 Coeff: -0.925D-04 0.176D-03 0.253D-04-0.122D-03-0.605D-03-0.194D-02 Coeff: -0.560D-02-0.470D-02 0.338D-01 0.819D-01 0.337D+00 0.561D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=1.24D-07 DE=-2.00D-11 OVMax= 5.07D-07 SCF Done: E(RB+HF-LYP) = -1268.91673562 A.U. after 12 cycles Convg = 0.4238D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244983193544D+02 PE=-6.328595639579D+03 EE= 2.665531169917D+03 Leave Link 502 at Wed Jul 16 01:52:05 2008, MaxMem= 1009254400 cpu: 509.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4497 LenP2D= 18697. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:52:25 2008, MaxMem= 1009254400 cpu: 36.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:52:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:53:42 2008, MaxMem= 1009254400 cpu: 222.6 (Enter /share/apps//g03/l716.exe) Dipole =-9.04445385D+00-1.03555084D+00 7.30605921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104515 -0.000367762 -0.000083966 2 6 -0.000371288 -0.000100117 -0.000393022 3 6 0.000385820 0.000429007 0.000559594 4 6 0.000405201 0.000052676 -0.000302601 5 6 0.000392428 0.000377774 0.000408112 6 7 -0.000076004 -0.000078446 -0.000803789 7 1 0.000078634 -0.000057395 0.000101379 8 1 -0.000313000 -0.000135034 -0.000057813 9 1 -0.000034265 0.000019519 0.000050930 10 1 -0.000046478 -0.000116712 0.000481179 11 1 0.000106947 -0.000219748 -0.000328838 12 47 -0.000115839 0.000548957 -0.000613593 13 47 -0.000967962 0.000198089 0.000502760 14 47 0.000417579 -0.000300603 -0.000751249 15 47 0.000088055 -0.000643569 0.001364765 16 47 0.000607510 -0.000373472 -0.000761457 17 47 -0.000770599 0.001091891 0.000756371 18 47 0.000317776 -0.000325054 -0.000128764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364765 RMS 0.000466342 Leave Link 716 at Wed Jul 16 01:53:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001646494 RMS 0.000451755 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.00D+00 RLast= 2.37D-01 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00253 0.00389 0.00458 0.01367 0.01401 Eigenvalues --- 0.01919 0.01952 0.01958 0.02014 0.02052 Eigenvalues --- 0.02080 0.02098 0.02142 0.02489 0.03770 Eigenvalues --- 0.05706 0.05837 0.06508 0.07111 0.07526 Eigenvalues --- 0.07737 0.09220 0.09527 0.10737 0.11107 Eigenvalues --- 0.16000 0.16000 0.16004 0.16106 0.16370 Eigenvalues --- 0.16906 0.22003 0.22644 0.23711 0.24329 Eigenvalues --- 0.24893 0.26333 0.34932 0.34978 0.35196 Eigenvalues --- 0.35334 0.35487 0.41171 0.41902 0.44455 Eigenvalues --- 0.45027 0.51270 0.540231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64258750D-04. Quartic linear search produced a step of 0.05247. Iteration 1 RMS(Cart)= 0.05926152 RMS(Int)= 0.00097963 Iteration 2 RMS(Cart)= 0.00168504 RMS(Int)= 0.00018708 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65297 0.00018 0.00008 0.00010 0.00018 2.65315 R2 2.57106 0.00028 0.00002 0.00011 0.00012 2.57118 R3 2.05070 0.00033 0.00007 0.00012 0.00019 2.05089 R4 2.66252 0.00082 0.00010 0.00012 0.00022 2.66274 R5 2.05234 0.00005 0.00002 0.00011 0.00013 2.05246 R6 2.65647 0.00016 -0.00001 0.00033 0.00032 2.65679 R7 2.05447 0.00009 0.00004 0.00005 0.00009 2.05455 R8 2.65621 0.00033 0.00005 0.00097 0.00103 2.65724 R9 2.05148 0.00012 0.00006 -0.00026 -0.00019 2.05129 R10 2.57065 0.00084 -0.00003 -0.00006 -0.00009 2.57056 R11 2.05052 0.00022 -0.00001 0.00047 0.00045 2.05097 R12 4.32540 -0.00041 0.00027 -0.00104 -0.00077 4.32463 R13 5.28012 -0.00013 -0.00069 -0.00559 -0.00616 5.27396 R14 5.07379 -0.00043 -0.00064 -0.00237 -0.00341 5.07039 R15 5.77012 -0.00040 0.00248 0.01001 0.01252 5.78264 R16 5.55314 0.00108 0.00332 0.03352 0.03690 5.59003 R17 5.16951 0.00097 -0.00139 -0.00325 -0.00445 5.16505 R18 5.38284 0.00000 0.00337 0.02409 0.02744 5.41028 R19 5.61568 0.00011 0.00186 0.01489 0.01674 5.63242 R20 5.15815 0.00044 -0.00189 -0.00681 -0.00866 5.14949 R21 5.10638 -0.00033 0.00109 0.00379 0.00488 5.11126 A1 2.13353 -0.00027 -0.00004 -0.00004 -0.00009 2.13344 A2 2.12295 0.00001 0.00001 -0.00012 -0.00011 2.12284 A3 2.02669 0.00026 0.00003 0.00015 0.00019 2.02688 A4 2.07390 0.00023 0.00002 0.00027 0.00029 2.07418 A5 2.08959 -0.00009 -0.00001 0.00039 0.00037 2.08996 A6 2.11969 -0.00014 -0.00001 -0.00065 -0.00066 2.11903 A7 2.07532 0.00001 -0.00002 -0.00023 -0.00025 2.07507 A8 2.10351 0.00004 0.00004 -0.00025 -0.00021 2.10330 A9 2.10436 -0.00005 -0.00002 0.00048 0.00046 2.10482 A10 2.07685 -0.00014 -0.00002 0.00009 0.00007 2.07691 A11 2.13737 -0.00041 0.00008 -0.00239 -0.00231 2.13507 A12 2.06896 0.00055 -0.00006 0.00230 0.00224 2.07120 A13 2.13050 0.00007 0.00005 -0.00027 -0.00022 2.13028 A14 2.10389 0.00025 -0.00012 0.00260 0.00248 2.10637 A15 2.04880 -0.00031 0.00007 -0.00233 -0.00227 2.04653 A16 2.07621 0.00011 0.00001 0.00023 0.00023 2.07644 A17 2.12697 0.00016 -0.00045 -0.00194 -0.00239 2.12458 A18 2.07979 -0.00026 0.00044 0.00176 0.00220 2.08198 A19 2.33003 0.00048 -0.00092 -0.00600 -0.00699 2.32304 A20 2.79027 -0.00080 0.00080 0.00456 0.00473 2.79500 A21 1.85240 -0.00098 0.00017 -0.00800 -0.00710 1.84530 A22 2.10071 0.00050 0.00075 0.01416 0.01414 2.11484 A23 2.21351 -0.00038 0.00078 0.00646 0.00623 2.21974 A24 2.03659 0.00129 0.00116 0.02344 0.02474 2.06132 A25 1.94078 -0.00073 0.00134 -0.00440 -0.00297 1.93781 A26 2.64798 0.00088 0.00098 0.00423 0.00498 2.65296 A27 2.62604 -0.00082 0.00043 0.00487 0.00529 2.63133 A28 2.22459 0.00165 0.00009 0.00517 0.00525 2.22984 A29 2.85380 0.00067 -0.00110 -0.00578 -0.00691 2.84689 D1 0.01051 -0.00011 0.00030 -0.00331 -0.00301 0.00750 D2 -3.13583 -0.00006 0.00007 -0.00215 -0.00208 -3.13791 D3 -3.12559 -0.00003 0.00017 -0.00044 -0.00027 -3.12586 D4 0.01125 0.00001 -0.00007 0.00072 0.00066 0.01191 D5 -0.00711 0.00012 -0.00037 0.00482 0.00444 -0.00266 D6 -3.12590 0.00004 0.00025 0.00237 0.00262 -3.12327 D7 3.12928 0.00005 -0.00024 0.00209 0.00185 3.13113 D8 0.01049 -0.00003 0.00038 -0.00036 0.00002 0.01052 D9 -0.00320 -0.00001 0.00003 -0.00086 -0.00083 -0.00403 D10 3.13584 0.00010 -0.00044 0.00352 0.00308 3.13891 D11 -3.13996 -0.00006 0.00027 -0.00205 -0.00178 3.14145 D12 -0.00092 0.00006 -0.00020 0.00233 0.00213 0.00121 D13 -0.00684 0.00010 -0.00028 0.00334 0.00307 -0.00378 D14 3.13827 0.00013 -0.00062 0.00432 0.00370 -3.14122 D15 3.13730 -0.00001 0.00019 -0.00104 -0.00084 3.13646 D16 -0.00077 0.00002 -0.00015 -0.00006 -0.00021 -0.00098 D17 0.01060 -0.00009 0.00022 -0.00191 -0.00169 0.00891 D18 -3.12995 0.00007 -0.00050 0.00285 0.00236 -3.12759 D19 -3.13438 -0.00012 0.00055 -0.00285 -0.00231 -3.13669 D20 0.00827 0.00004 -0.00017 0.00191 0.00174 0.01001 D21 -0.00363 -0.00002 0.00011 -0.00216 -0.00205 -0.00568 D22 3.11578 0.00007 -0.00051 0.00017 -0.00033 3.11545 D23 3.13694 -0.00018 0.00080 -0.00677 -0.00596 3.13098 D24 -0.02683 -0.00009 0.00019 -0.00444 -0.00425 -0.03108 D25 0.46889 -0.00024 -0.00028 -0.03224 -0.03252 0.43637 D26 3.12739 0.00004 0.00496 0.02236 0.02741 -3.12838 D27 -2.66114 0.00001 0.00005 -0.04877 -0.04881 -2.70996 D28 -2.64985 -0.00033 0.00035 -0.03467 -0.03432 -2.68417 D29 0.00864 -0.00004 0.00559 0.01993 0.02561 0.03426 D30 0.50330 -0.00008 0.00068 -0.05120 -0.05061 0.45268 D31 0.74941 -0.00005 -0.00286 -0.02184 -0.02473 0.72468 D32 -0.32271 -0.00009 -0.00251 -0.01842 -0.02071 -0.34342 D33 -2.38247 0.00016 -0.00258 -0.03561 -0.03849 -2.42096 D34 2.82860 0.00012 -0.00223 -0.03218 -0.03447 2.79413 D35 1.21163 0.00146 0.00322 0.09340 0.09662 1.30825 D36 -1.43323 0.00045 0.00008 0.06630 0.06627 -1.36696 D37 -0.93368 0.00037 0.00146 0.03282 0.03441 -0.89926 D38 0.03609 -0.00064 0.00299 0.01797 0.02080 0.05690 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.213336 0.001800 NO RMS Displacement 0.059645 0.001200 NO Predicted change in Energy=-1.398546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:54:04 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969663 0.127721 -0.275946 2 6 0 0.943431 0.260571 1.121495 3 6 0 2.110225 0.688310 1.785644 4 6 0 3.261756 0.962606 1.027143 5 6 0 3.214174 0.797187 -0.368431 6 7 0 2.085519 0.389683 -1.009089 7 1 0 2.119428 0.802849 2.866778 8 1 0 0.093076 -0.184362 -0.834549 9 1 0 0.031159 0.037334 1.667000 10 1 0 4.190243 1.294801 1.480853 11 1 0 4.090749 0.988641 -0.979083 12 47 0 2.098780 0.201377 -3.289784 13 47 0 0.096500 0.356926 -5.227716 14 47 0 2.992235 0.234867 -5.819571 15 47 0 5.015846 -0.304768 -4.063345 16 47 0 6.547257 -2.104028 -2.446496 17 47 0 6.863023 0.543382 -1.883378 18 47 0 6.935661 2.927426 -0.607923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403987 0.000000 3 C 2.421837 1.409064 0.000000 4 C 2.765640 2.424125 1.405911 0.000000 5 C 2.344050 2.768413 2.422931 1.406148 0.000000 6 N 1.360610 2.420831 2.810751 2.420333 1.360281 7 H 3.413864 2.173256 1.087224 2.171334 3.415418 8 H 1.085282 2.178802 3.419920 3.849930 3.304838 9 H 2.159629 1.086118 2.181825 3.420863 3.853822 10 H 3.849748 3.426450 2.187968 1.085493 2.149461 11 H 3.313121 3.853327 3.414146 2.170910 1.085327 12 Ag 3.219247 4.560452 5.098745 4.535178 3.183300 13 Ag 5.033387 6.406174 7.304254 7.036260 5.790197 14 Ag 5.902038 7.237172 7.669605 6.890554 5.484559 15 Ag 5.559050 6.617155 6.606020 5.531377 4.255903 16 Ag 6.387609 7.051578 6.737611 5.680222 4.883118 17 Ag 6.122770 6.644608 6.005982 4.649302 3.958987 18 Ag 6.598613 6.783054 5.833321 4.475661 4.294734 6 7 8 9 10 6 N 0.000000 7 H 3.897974 0.000000 8 H 2.080822 4.333648 0.000000 9 H 3.392049 2.527122 2.512117 0.000000 10 H 3.383625 2.539898 4.933132 4.349007 0.000000 11 H 2.092988 4.325653 4.168719 4.938321 2.480911 12 Ag 2.288494 6.185907 3.193716 5.373237 5.322479 13 Ag 4.664128 8.355353 4.426389 6.902429 7.914749 14 Ag 4.897636 8.748545 5.781982 8.053306 7.473612 15 Ag 4.289237 7.592276 5.888402 7.602696 5.829098 16 Ag 5.309599 7.502432 6.923867 7.997863 5.703650 17 Ag 4.859275 6.718110 6.889255 7.715934 4.361930 18 Ag 5.488620 6.307415 7.520342 7.823047 3.816513 11 12 13 14 15 11 H 0.000000 12 Ag 3.150725 0.000000 13 Ag 5.865490 2.790860 0.000000 14 Ag 5.020481 2.683133 2.958119 0.000000 15 Ag 3.470070 3.060041 5.098388 2.733228 0.000000 16 Ag 4.213351 5.080844 7.443369 5.430124 2.862998 17 Ag 2.949832 4.979253 7.550179 5.529177 2.980550 18 Ag 3.462682 6.165967 8.644309 7.068363 5.106144 16 17 18 16 Ag 0.000000 17 Ag 2.724993 0.000000 18 Ag 5.370915 2.704760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1476097 0.0679587 0.0583226 Leave Link 202 at Wed Jul 16 01:54:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1768.5688151524 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:54:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4496 LenP2D= 18693. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:54:42 2008, MaxMem= 1009254400 cpu: 21.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:54:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10220.3473724824 Leave Link 401 at Wed Jul 16 01:55:13 2008, MaxMem= 1009254400 cpu: 38.6 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91245949059 DIIS: error= 3.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91245949059 IErMin= 1 ErrMin= 3.33D-03 ErrMax= 3.33D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 GapD= 0.059 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.15D-04 MaxDP=1.32D-02 OVMax= 2.34D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91454856081 Delta-E= -0.002089070223 Rises=F Damp=T DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91454856081 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 4.44D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=8.01D-03 DE=-2.09D-03 OVMax= 7.85D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91686971898 Delta-E= -0.002321158169 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91686971898 IErMin= 3 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 4.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.607D+00 0.111D+01 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.111D+01 0.498D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=2.20D-03 DE=-2.32D-03 OVMax= 6.59D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91690535657 Delta-E= -0.000035637589 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91690535657 IErMin= 4 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 4.43D-06 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D+00 0.337D+00 0.331D+00 0.518D+00 Coeff: -0.187D+00 0.337D+00 0.331D+00 0.518D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=6.71D-04 DE=-3.56D-05 OVMax= 2.11D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91691260954 Delta-E= -0.000007252967 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91691260954 IErMin= 5 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 4.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.413D-01 0.134D+00 0.266D+00 0.583D+00 Coeff: -0.238D-01 0.413D-01 0.134D+00 0.266D+00 0.583D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=1.35D-04 DE=-7.25D-06 OVMax= 3.65D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91691308333 Delta-E= -0.000000473791 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91691308333 IErMin= 6 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.749D-02 0.499D-01 0.114D+00 0.356D+00 0.484D+00 Coeff: 0.347D-02-0.749D-02 0.499D-01 0.114D+00 0.356D+00 0.484D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=8.77D-05 DE=-4.74D-07 OVMax= 9.14D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91691314718 Delta-E= -0.000000063855 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91691314718 IErMin= 7 ErrMin= 6.43D-06 ErrMax= 6.43D-06 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-02-0.140D-01-0.598D-03 0.133D-01 0.876D-01 0.297D+00 Coeff-Com: 0.609D+00 Coeff: 0.754D-02-0.140D-01-0.598D-03 0.133D-01 0.876D-01 0.297D+00 Coeff: 0.609D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=2.40D-05 DE=-6.39D-08 OVMax= 4.19D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91691315855 Delta-E= -0.000000011365 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91691315855 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-02-0.765D-02-0.287D-02 0.225D-02 0.330D-01 0.145D+00 Coeff-Com: 0.346D+00 0.479D+00 Coeff: 0.414D-02-0.765D-02-0.287D-02 0.225D-02 0.330D-01 0.145D+00 Coeff: 0.346D+00 0.479D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=9.54D-06 DE=-1.14D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91691315934 Delta-E= -0.000000000795 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91691315934 IErMin= 9 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.246D-02-0.151D-02-0.580D-03 0.687D-02 0.421D-01 Coeff-Com: 0.114D+00 0.274D+00 0.566D+00 Coeff: 0.134D-02-0.246D-02-0.151D-02-0.580D-03 0.687D-02 0.421D-01 Coeff: 0.114D+00 0.274D+00 0.566D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=2.18D-06 DE=-7.95D-10 OVMax= 7.42D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91691315942 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91691315942 IErMin=10 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.182D-03-0.313D-03-0.573D-03-0.967D-03 0.961D-03 Coeff-Com: 0.860D-02 0.697D-01 0.276D+00 0.647D+00 Coeff: 0.102D-03-0.182D-03-0.313D-03-0.573D-03-0.967D-03 0.961D-03 Coeff: 0.860D-02 0.697D-01 0.276D+00 0.647D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=6.37D-07 DE=-7.69D-11 OVMax= 2.28D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91691315946 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91691315946 IErMin=11 ErrMin= 7.34D-08 ErrMax= 7.34D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 5.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.229D-03 0.300D-04-0.219D-03-0.145D-02-0.524D-02 Coeff-Com: -0.109D-01 0.394D-03 0.801D-01 0.375D+00 0.563D+00 Coeff: -0.122D-03 0.229D-03 0.300D-04-0.219D-03-0.145D-02-0.524D-02 Coeff: -0.109D-01 0.394D-03 0.801D-01 0.375D+00 0.563D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.33D-07 DE=-3.64D-11 OVMax= 9.19D-07 Cycle 12 Pass 1 IDiag 1: E= -1268.91691315942 Delta-E= 0.000000000032 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91691315946 IErMin=12 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 7.36D-14 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.134D-03 0.352D-04-0.671D-04-0.713D-03-0.284D-02 Coeff-Com: -0.639D-02-0.508D-02 0.218D-01 0.145D+00 0.296D+00 0.552D+00 Coeff: -0.718D-04 0.134D-03 0.352D-04-0.671D-04-0.713D-03-0.284D-02 Coeff: -0.639D-02-0.508D-02 0.218D-01 0.145D+00 0.296D+00 0.552D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=8.77D-08 DE= 3.23D-11 OVMax= 2.92D-07 SCF Done: E(RB+HF-LYP) = -1268.91691316 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244977334104D+02 PE=-6.326439668203D+03 EE= 2.664456206481D+03 Leave Link 502 at Wed Jul 16 01:57:32 2008, MaxMem= 1009254400 cpu: 508.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4496 LenP2D= 18693. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:57:51 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:58:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:59:08 2008, MaxMem= 1009254400 cpu: 222.4 (Enter /share/apps//g03/l716.exe) Dipole =-9.01021378D+00-1.11394485D+00 7.27452954D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348603 0.000122643 0.000055302 2 6 -0.000410712 -0.000142295 -0.000392367 3 6 0.000524246 0.000076566 0.000251830 4 6 0.000240816 -0.000062108 -0.000320947 5 6 0.000526997 -0.000020185 0.000568924 6 7 -0.000093698 -0.000454999 -0.000563302 7 1 0.000094817 0.000063626 0.000050335 8 1 -0.000255169 -0.000116471 -0.000062285 9 1 -0.000035586 0.000012903 -0.000028527 10 1 0.000030078 0.000160859 0.000203177 11 1 -0.000080494 0.000216103 0.000045021 12 47 -0.000056345 0.000625683 -0.000432618 13 47 -0.000545119 0.000050362 0.000311040 14 47 -0.000076990 -0.000058850 -0.000798755 15 47 0.000562749 -0.001174830 0.001770715 16 47 0.000215361 -0.000282186 -0.001152211 17 47 -0.000653984 0.001492694 0.000766927 18 47 0.000361634 -0.000509517 -0.000272259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770715 RMS 0.000508632 Leave Link 716 at Wed Jul 16 01:59:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001754766 RMS 0.000394629 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.27D+00 RLast= 1.78D-01 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00232 0.00342 0.00429 0.01262 0.01414 Eigenvalues --- 0.01920 0.01952 0.01960 0.02016 0.02027 Eigenvalues --- 0.02083 0.02109 0.02141 0.02321 0.04001 Eigenvalues --- 0.05102 0.05810 0.06525 0.07183 0.07514 Eigenvalues --- 0.07655 0.09269 0.09495 0.09884 0.11107 Eigenvalues --- 0.15939 0.16000 0.16000 0.16005 0.16384 Eigenvalues --- 0.16860 0.22020 0.22627 0.23576 0.23734 Eigenvalues --- 0.24913 0.26000 0.34928 0.34979 0.35197 Eigenvalues --- 0.35352 0.35470 0.41192 0.41853 0.44492 Eigenvalues --- 0.45140 0.51226 0.535381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82512101D-04. Quartic linear search produced a step of 1.04923. Iteration 1 RMS(Cart)= 0.05592702 RMS(Int)= 0.00181636 Iteration 2 RMS(Cart)= 0.00328496 RMS(Int)= 0.00061234 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00061232 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65315 -0.00004 0.00019 -0.00004 0.00015 2.65330 R2 2.57118 0.00029 0.00013 0.00100 0.00113 2.57231 R3 2.05089 0.00028 0.00020 0.00141 0.00161 2.05250 R4 2.66274 0.00078 0.00023 0.00302 0.00325 2.66599 R5 2.05246 0.00001 0.00013 0.00011 0.00024 2.05271 R6 2.65679 0.00000 0.00033 -0.00020 0.00013 2.65692 R7 2.05455 0.00006 0.00009 0.00034 0.00043 2.05498 R8 2.65724 -0.00019 0.00108 -0.00076 0.00032 2.65755 R9 2.05129 0.00016 -0.00020 0.00087 0.00067 2.05196 R10 2.57056 0.00081 -0.00009 0.00225 0.00217 2.57273 R11 2.05097 -0.00005 0.00048 -0.00050 -0.00003 2.05094 R12 4.32463 -0.00023 -0.00081 -0.00206 -0.00287 4.32176 R13 5.27396 -0.00006 -0.00647 -0.00352 -0.00966 5.26430 R14 5.07039 -0.00032 -0.00357 -0.00260 -0.00718 5.06321 R15 5.78264 0.00001 0.01314 0.01378 0.02696 5.80960 R16 5.59003 0.00055 0.03871 0.03061 0.06937 5.65941 R17 5.16505 0.00096 -0.00467 0.00916 0.00504 5.17009 R18 5.41028 -0.00057 0.02879 0.00806 0.03664 5.44692 R19 5.63242 0.00009 0.01757 0.01032 0.02783 5.66026 R20 5.14949 0.00065 -0.00909 0.00824 -0.00056 5.14893 R21 5.11126 -0.00056 0.00512 -0.00506 0.00006 5.11132 A1 2.13344 -0.00026 -0.00009 -0.00170 -0.00178 2.13166 A2 2.12284 0.00005 -0.00012 0.00013 0.00000 2.12284 A3 2.02688 0.00022 0.00020 0.00159 0.00178 2.02866 A4 2.07418 0.00011 0.00030 0.00067 0.00097 2.07516 A5 2.08996 -0.00010 0.00039 -0.00089 -0.00050 2.08946 A6 2.11903 -0.00001 -0.00069 0.00021 -0.00048 2.11855 A7 2.07507 0.00011 -0.00026 0.00061 0.00035 2.07541 A8 2.10330 0.00005 -0.00022 0.00080 0.00057 2.10387 A9 2.10482 -0.00015 0.00048 -0.00140 -0.00093 2.10389 A10 2.07691 -0.00014 0.00007 -0.00121 -0.00114 2.07577 A11 2.13507 -0.00011 -0.00242 -0.00054 -0.00297 2.13209 A12 2.07120 0.00024 0.00235 0.00178 0.00411 2.07531 A13 2.13028 0.00012 -0.00023 0.00104 0.00080 2.13109 A14 2.10637 -0.00011 0.00260 -0.00157 0.00099 2.10736 A15 2.04653 -0.00001 -0.00238 0.00061 -0.00181 2.04472 A16 2.07644 0.00007 0.00024 0.00055 0.00078 2.07722 A17 2.12458 -0.00009 -0.00251 -0.00344 -0.00599 2.11859 A18 2.08198 0.00002 0.00230 0.00260 0.00486 2.08684 A19 2.32304 0.00007 -0.00734 -0.00642 -0.01426 2.30877 A20 2.79500 -0.00024 0.00496 0.00576 0.00824 2.80325 A21 1.84530 -0.00038 -0.00745 -0.00297 -0.00813 1.83717 A22 2.11484 0.00031 0.01483 0.00944 0.02237 2.13721 A23 2.21974 -0.00023 0.00654 -0.00045 0.00349 2.22323 A24 2.06132 0.00124 0.02595 0.03404 0.06103 2.12236 A25 1.93781 -0.00046 -0.00312 -0.00058 -0.00354 1.93427 A26 2.65296 0.00067 0.00522 0.00199 0.00588 2.65884 A27 2.63133 -0.00066 0.00555 0.00534 0.01073 2.64206 A28 2.22984 0.00175 0.00551 0.01773 0.02284 2.25268 A29 2.84689 0.00069 -0.00725 0.00733 -0.00073 2.84616 D1 0.00750 0.00002 -0.00315 0.00500 0.00183 0.00934 D2 -3.13791 -0.00001 -0.00218 0.00092 -0.00126 -3.13918 D3 -3.12586 0.00000 -0.00028 0.00185 0.00155 -3.12431 D4 0.01191 -0.00002 0.00069 -0.00223 -0.00154 0.01036 D5 -0.00266 -0.00004 0.00466 -0.00869 -0.00402 -0.00669 D6 -3.12327 0.00004 0.00275 0.00752 0.01023 -3.11304 D7 3.13113 -0.00003 0.00194 -0.00571 -0.00376 3.12736 D8 0.01052 0.00006 0.00003 0.01050 0.01049 0.02101 D9 -0.00403 0.00003 -0.00087 0.00296 0.00210 -0.00193 D10 3.13891 -0.00005 0.00323 -0.00778 -0.00455 3.13437 D11 3.14145 0.00005 -0.00186 0.00711 0.00525 -3.13649 D12 0.00121 -0.00003 0.00224 -0.00363 -0.00140 -0.00019 D13 -0.00378 -0.00004 0.00322 -0.00696 -0.00374 -0.00752 D14 -3.14122 -0.00012 0.00388 -0.01635 -0.01245 3.12951 D15 3.13646 0.00003 -0.00088 0.00379 0.00291 3.13937 D16 -0.00098 -0.00005 -0.00022 -0.00559 -0.00581 -0.00679 D17 0.00891 0.00002 -0.00177 0.00339 0.00161 0.01052 D18 -3.12759 -0.00012 0.00247 -0.01390 -0.01145 -3.13903 D19 -3.13669 0.00009 -0.00242 0.01243 0.01002 -3.12667 D20 0.01001 -0.00005 0.00182 -0.00487 -0.00304 0.00697 D21 -0.00568 0.00002 -0.00215 0.00441 0.00227 -0.00341 D22 3.11545 -0.00006 -0.00035 -0.01147 -0.01186 3.10359 D23 3.13098 0.00016 -0.00626 0.02113 0.01489 -3.13732 D24 -0.03108 0.00008 -0.00446 0.00525 0.00076 -0.03031 D25 0.43637 -0.00022 -0.03412 0.00114 -0.03290 0.40347 D26 -3.12838 -0.00012 0.02876 0.06275 0.09177 -3.03661 D27 -2.70996 0.00030 -0.05122 0.01539 -0.03615 -2.74611 D28 -2.68417 -0.00014 -0.03601 0.01742 -0.01852 -2.70269 D29 0.03426 -0.00004 0.02687 0.07903 0.10615 0.14041 D30 0.45268 0.00039 -0.05311 0.03167 -0.02177 0.43092 D31 0.72468 -0.00001 -0.02594 -0.00725 -0.03391 0.69076 D32 -0.34342 -0.00020 -0.02173 -0.01186 -0.03254 -0.37597 D33 -2.42096 0.00044 -0.04038 0.00487 -0.03687 -2.45783 D34 2.79413 0.00025 -0.03617 0.00025 -0.03550 2.75862 D35 1.30825 0.00136 0.10137 0.08199 0.18343 1.49168 D36 -1.36696 -0.00011 0.06953 0.02599 0.09468 -1.27228 D37 -0.89926 0.00011 0.03611 0.02302 0.05947 -0.83979 D38 0.05690 -0.00056 0.02183 0.01151 0.03244 0.08933 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.289916 0.001800 NO RMS Displacement 0.057148 0.001200 NO Predicted change in Energy=-1.177169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:59:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954696 0.159904 -0.284335 2 6 0 0.927782 0.295769 1.112882 3 6 0 2.107348 0.682786 1.783069 4 6 0 3.271259 0.917305 1.030014 5 6 0 3.224027 0.749578 -0.365466 6 7 0 2.084337 0.379102 -1.011488 7 1 0 2.114917 0.802589 2.863874 8 1 0 0.068620 -0.120204 -0.846558 9 1 0 0.004850 0.108937 1.654380 10 1 0 4.204552 1.227759 1.490070 11 1 0 4.105653 0.920398 -0.974940 12 47 0 2.085689 0.204176 -3.291766 13 47 0 0.053902 0.398834 -5.187640 14 47 0 2.968649 0.128670 -5.820306 15 47 0 5.015432 -0.320832 -4.061401 16 47 0 6.700674 -2.057208 -2.495164 17 47 0 6.866798 0.594713 -1.892089 18 47 0 6.899541 2.948248 -0.559536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404065 0.000000 3 C 2.424081 1.410783 0.000000 4 C 2.769049 2.425914 1.405979 0.000000 5 C 2.346094 2.768428 2.422320 1.406317 0.000000 6 N 1.361208 2.420230 2.811103 2.422019 1.361429 7 H 3.416193 2.175346 1.087451 2.171020 3.414904 8 H 1.086134 2.179586 3.422885 3.854198 3.308257 9 H 2.159496 1.086246 2.183200 3.422385 3.853998 10 H 3.853620 3.427550 2.186574 1.085850 2.152464 11 H 3.314184 3.853314 3.414132 2.171650 1.085312 12 Ag 3.213370 4.555223 5.097400 4.537831 3.186927 13 Ag 4.991084 6.361671 7.272417 7.019930 5.781529 14 Ag 5.891007 7.229257 7.672040 6.902203 5.496001 15 Ag 5.566589 6.622861 6.604698 5.522466 4.244390 16 Ag 6.543670 7.202831 6.849050 5.747651 4.949822 17 Ag 6.142221 6.662667 6.013893 4.644422 3.952764 18 Ag 6.572045 6.744964 5.795277 4.451498 4.287332 6 7 8 9 10 6 N 0.000000 7 H 3.898552 0.000000 8 H 2.083177 4.336610 0.000000 9 H 3.391771 2.529113 2.512223 0.000000 10 H 3.387229 2.536667 4.937891 4.349283 0.000000 11 H 2.092858 4.325899 4.170968 4.938459 2.486066 12 Ag 2.286978 6.184727 3.186351 5.366873 5.329470 13 Ag 4.643630 8.320918 4.372026 6.848334 7.906125 14 Ag 4.895861 8.752029 5.762836 8.040860 7.495135 15 Ag 4.287563 7.591738 5.903086 7.613198 5.820179 16 Ag 5.426552 7.610971 7.103100 8.169759 5.736176 17 Ag 4.867636 6.726274 6.915162 7.739493 4.350551 18 Ag 5.476400 6.262285 7.493949 7.778167 3.797885 11 12 13 14 15 11 H 0.000000 12 Ag 3.156091 0.000000 13 Ag 5.868182 2.785748 0.000000 14 Ag 5.039562 2.679335 2.994830 0.000000 15 Ag 3.448853 3.074307 5.138396 2.735895 0.000000 16 Ag 4.232180 5.200626 7.580314 5.455516 2.882385 17 Ag 2.927653 4.997060 7.570639 5.553706 2.995278 18 Ag 3.477146 6.178040 8.647637 7.146862 5.147796 16 17 18 16 Ag 0.000000 17 Ag 2.724698 0.000000 18 Ag 5.370362 2.704792 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1465724 0.0677488 0.0572495 Leave Link 202 at Wed Jul 16 01:59:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1763.4732310115 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:59:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18675. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:00:08 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:00:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10227.3375154112 Leave Link 401 at Wed Jul 16 02:00:39 2008, MaxMem= 1009254400 cpu: 38.5 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91407003856 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91407003856 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 9.77D-04 BMatP= 9.77D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 GapD= 0.058 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.77D-04 MaxDP=1.12D-02 OVMax= 1.69D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91550607841 Delta-E= -0.001436039856 Rises=F Damp=T DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91550607841 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 9.77D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=7.18D-03 DE=-1.44D-03 OVMax= 4.27D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91711152798 Delta-E= -0.001605449566 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91711152798 IErMin= 3 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 9.13D-06 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.572D+00 0.105D+01 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.105D+01 0.523D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=8.89D-04 DE=-1.61D-03 OVMax= 2.72D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91712798681 Delta-E= -0.000016458832 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91712798681 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 9.13D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.201D+00 0.365D+00 0.349D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.201D+00 0.365D+00 0.349D+00 0.487D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=4.46D-04 DE=-1.65D-05 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91713167166 Delta-E= -0.000003684845 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91713167166 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.274D-01 0.134D+00 0.297D+00 0.558D+00 Coeff: -0.163D-01 0.274D-01 0.134D+00 0.297D+00 0.558D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.89D-04 DE=-3.68D-06 OVMax= 3.15D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91713213623 Delta-E= -0.000000464573 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91713213623 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-02-0.191D-01 0.463D-01 0.129D+00 0.316D+00 0.518D+00 Coeff: 0.976D-02-0.191D-01 0.463D-01 0.129D+00 0.316D+00 0.518D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=6.49D-05 DE=-4.65D-07 OVMax= 5.86D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91713217109 Delta-E= -0.000000034866 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91713217109 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-02-0.156D-01 0.217D-02 0.222D-01 0.801D-01 0.266D+00 Coeff-Com: 0.637D+00 Coeff: 0.835D-02-0.156D-01 0.217D-02 0.222D-01 0.801D-01 0.266D+00 Coeff: 0.637D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=1.33D-05 DE=-3.49D-08 OVMax= 3.69D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91713217468 Delta-E= -0.000000003589 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91713217468 IErMin= 8 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.713D-02-0.177D-02 0.401D-02 0.226D-01 0.108D+00 Coeff-Com: 0.343D+00 0.528D+00 Coeff: 0.384D-02-0.713D-02-0.177D-02 0.401D-02 0.226D-01 0.108D+00 Coeff: 0.343D+00 0.528D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=7.61D-06 DE=-3.59D-09 OVMax= 1.89D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91713217515 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91713217515 IErMin= 9 ErrMin= 4.97D-07 ErrMax= 4.97D-07 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-03-0.175D-02-0.111D-02-0.626D-03 0.158D-02 0.223D-01 Coeff-Com: 0.992D-01 0.315D+00 0.564D+00 Coeff: 0.952D-03-0.175D-02-0.111D-02-0.626D-03 0.158D-02 0.223D-01 Coeff: 0.992D-01 0.315D+00 0.564D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=2.61D-06 DE=-4.65D-10 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91713217527 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91713217527 IErMin=10 ErrMin= 9.64D-08 ErrMax= 9.64D-08 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 5.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-04 0.144D-03-0.213D-03-0.745D-03-0.219D-02-0.508D-02 Coeff-Com: -0.334D-02 0.725D-01 0.267D+00 0.672D+00 Coeff: -0.730D-04 0.144D-03-0.213D-03-0.745D-03-0.219D-02-0.508D-02 Coeff: -0.334D-02 0.725D-01 0.267D+00 0.672D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.91D-07 DE=-1.22D-10 OVMax= 2.23D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91713217530 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91713217530 IErMin=11 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 3.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.265D-03-0.779D-05-0.355D-03-0.148D-02-0.535D-02 Coeff-Com: -0.124D-01 0.635D-02 0.905D-01 0.373D+00 0.549D+00 Coeff: -0.141D-03 0.265D-03-0.779D-05-0.355D-03-0.148D-02-0.535D-02 Coeff: -0.124D-01 0.635D-02 0.905D-01 0.373D+00 0.549D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.26D-09 MaxDP=1.93D-07 DE=-2.73D-11 OVMax= 6.75D-07 SCF Done: E(RB+HF-LYP) = -1268.91713218 A.U. after 11 cycles Convg = 0.9264D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244883484570D+02 PE=-6.316242292198D+03 EE= 2.659363580554D+03 Leave Link 502 at Wed Jul 16 02:02:50 2008, MaxMem= 1009254400 cpu: 477.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18675. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:03:10 2008, MaxMem= 1009254400 cpu: 34.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:03:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:04:27 2008, MaxMem= 1009254400 cpu: 222.2 (Enter /share/apps//g03/l716.exe) Dipole =-8.98996919D+00-1.15907968D+00 7.23757646D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180539 -0.000129485 0.000318134 2 6 0.000382788 0.000153210 0.000289448 3 6 -0.000599411 -0.000032815 -0.000410066 4 6 -0.000207007 -0.000018544 -0.000128178 5 6 -0.000390794 0.000384004 0.000005318 6 7 0.000188022 0.000113830 0.000119259 7 1 -0.000023563 -0.000099251 -0.000089734 8 1 0.000347358 0.000058799 0.000090467 9 1 0.000066523 -0.000019075 0.000003909 10 1 0.000046102 -0.000159292 -0.000279571 11 1 0.000089281 -0.000220480 0.000172508 12 47 0.000158011 0.000442757 -0.000266677 13 47 0.000053457 -0.000156203 0.000041268 14 47 -0.000459624 0.000264472 -0.000648322 15 47 0.001026741 -0.001718411 0.002086158 16 47 -0.000422543 0.000291141 -0.001582881 17 47 -0.000718148 0.001340071 0.000623691 18 47 0.000282267 -0.000494725 -0.000344730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086158 RMS 0.000561037 Leave Link 716 at Wed Jul 16 02:04:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001481326 RMS 0.000387691 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.86D+00 RLast= 2.99D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00191 0.00266 0.00356 0.01112 0.01411 Eigenvalues --- 0.01775 0.01920 0.01953 0.01962 0.02020 Eigenvalues --- 0.02061 0.02086 0.02135 0.02288 0.03734 Eigenvalues --- 0.05046 0.05849 0.06555 0.07172 0.07466 Eigenvalues --- 0.07819 0.09267 0.09420 0.09695 0.11103 Eigenvalues --- 0.15797 0.16000 0.16000 0.16006 0.16343 Eigenvalues --- 0.17039 0.22025 0.22693 0.23743 0.23954 Eigenvalues --- 0.24936 0.26056 0.34942 0.34982 0.35197 Eigenvalues --- 0.35354 0.35526 0.41202 0.41991 0.44549 Eigenvalues --- 0.45374 0.51294 0.547311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95969914D-04. Quartic linear search produced a step of 0.37500. Iteration 1 RMS(Cart)= 0.03422618 RMS(Int)= 0.00105852 Iteration 2 RMS(Cart)= 0.00104988 RMS(Int)= 0.00042455 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00042455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65330 -0.00021 0.00006 0.00005 0.00010 2.65340 R2 2.57231 -0.00015 0.00042 0.00004 0.00046 2.57277 R3 2.05250 -0.00034 0.00060 -0.00039 0.00022 2.05271 R4 2.66599 -0.00082 0.00122 -0.00103 0.00019 2.66618 R5 2.05271 -0.00005 0.00009 0.00002 0.00011 2.05282 R6 2.65692 -0.00002 0.00005 0.00019 0.00024 2.65716 R7 2.05498 -0.00010 0.00016 -0.00003 0.00014 2.05512 R8 2.65755 -0.00043 0.00012 -0.00039 -0.00026 2.65729 R9 2.05196 -0.00013 0.00025 -0.00003 0.00023 2.05219 R10 2.57273 -0.00050 0.00081 -0.00052 0.00029 2.57302 R11 2.05094 -0.00006 -0.00001 0.00018 0.00017 2.05112 R12 4.32176 0.00007 -0.00107 -0.00126 -0.00234 4.31943 R13 5.26430 0.00002 -0.00362 -0.00027 -0.00377 5.26053 R14 5.06321 -0.00005 -0.00269 0.00148 -0.00148 5.06173 R15 5.80960 -0.00007 0.01011 -0.00131 0.00881 5.81841 R16 5.65941 -0.00010 0.02602 0.01130 0.03725 5.69665 R17 5.17009 0.00066 0.00189 0.01039 0.01248 5.18257 R18 5.44692 -0.00148 0.01374 -0.01280 0.00053 5.44745 R19 5.66026 -0.00019 0.01044 -0.00250 0.00796 5.66822 R20 5.14893 0.00066 -0.00021 0.01120 0.01138 5.16032 R21 5.11132 -0.00059 0.00002 -0.00695 -0.00693 5.10438 A1 2.13166 0.00027 -0.00067 0.00087 0.00021 2.13186 A2 2.12284 -0.00002 0.00000 -0.00009 -0.00009 2.12275 A3 2.02866 -0.00025 0.00067 -0.00080 -0.00013 2.02853 A4 2.07516 -0.00017 0.00036 -0.00030 0.00006 2.07522 A5 2.08946 0.00011 -0.00019 0.00055 0.00036 2.08982 A6 2.11855 0.00007 -0.00018 -0.00023 -0.00041 2.11814 A7 2.07541 0.00000 0.00013 -0.00029 -0.00017 2.07524 A8 2.10387 -0.00006 0.00022 -0.00009 0.00012 2.10399 A9 2.10389 0.00006 -0.00035 0.00042 0.00006 2.10395 A10 2.07577 0.00015 -0.00043 0.00050 0.00008 2.07585 A11 2.13209 0.00020 -0.00111 0.00018 -0.00094 2.13115 A12 2.07531 -0.00034 0.00154 -0.00066 0.00087 2.07618 A13 2.13109 -0.00007 0.00030 0.00009 0.00039 2.13147 A14 2.10736 -0.00011 0.00037 0.00000 0.00035 2.10771 A15 2.04472 0.00018 -0.00068 -0.00001 -0.00071 2.04400 A16 2.07722 -0.00017 0.00029 -0.00080 -0.00051 2.07671 A17 2.11859 0.00005 -0.00225 -0.00018 -0.00243 2.11616 A18 2.08684 0.00012 0.00182 0.00112 0.00293 2.08977 A19 2.30877 0.00010 -0.00535 -0.00122 -0.00706 2.30171 A20 2.80325 -0.00008 0.00309 0.00166 0.00342 2.80666 A21 1.83717 -0.00015 -0.00305 -0.00251 -0.00474 1.83243 A22 2.13721 0.00006 0.00839 0.00386 0.01178 2.14899 A23 2.22323 -0.00016 0.00131 -0.00442 -0.00377 2.21946 A24 2.12236 0.00112 0.02289 0.02583 0.04982 2.17218 A25 1.93427 -0.00062 -0.00133 -0.00499 -0.00619 1.92808 A26 2.65884 0.00061 0.00220 -0.00126 -0.00023 2.65861 A27 2.64206 -0.00075 0.00402 0.00181 0.00570 2.64776 A28 2.25268 0.00135 0.00857 0.01806 0.02550 2.27818 A29 2.84616 0.00068 -0.00027 0.01475 0.01259 2.85875 D1 0.00934 -0.00003 0.00069 -0.00464 -0.00396 0.00538 D2 -3.13918 0.00001 -0.00047 -0.00117 -0.00164 -3.14082 D3 -3.12431 -0.00003 0.00058 -0.00246 -0.00189 -3.12620 D4 0.01036 0.00002 -0.00058 0.00101 0.00043 0.01080 D5 -0.00669 0.00004 -0.00151 0.00609 0.00458 -0.00211 D6 -3.11304 0.00002 0.00384 0.00112 0.00494 -3.10810 D7 3.12736 0.00004 -0.00141 0.00402 0.00261 3.12998 D8 0.02101 0.00001 0.00394 -0.00095 0.00297 0.02398 D9 -0.00193 -0.00002 0.00079 -0.00176 -0.00097 -0.00290 D10 3.13437 0.00008 -0.00171 0.00742 0.00572 3.14008 D11 -3.13649 -0.00006 0.00197 -0.00530 -0.00333 -3.13982 D12 -0.00019 0.00004 -0.00052 0.00388 0.00336 0.00317 D13 -0.00752 0.00006 -0.00140 0.00643 0.00502 -0.00250 D14 3.12951 0.00013 -0.00467 0.01140 0.00673 3.13625 D15 3.13937 -0.00004 0.00109 -0.00275 -0.00167 3.13770 D16 -0.00679 0.00003 -0.00218 0.00222 0.00004 -0.00674 D17 0.01052 -0.00005 0.00060 -0.00515 -0.00455 0.00596 D18 -3.13903 0.00012 -0.00429 0.00797 0.00367 -3.13536 D19 -3.12667 -0.00012 0.00376 -0.00996 -0.00620 -3.13287 D20 0.00697 0.00005 -0.00114 0.00316 0.00202 0.00899 D21 -0.00341 0.00000 0.00085 -0.00111 -0.00025 -0.00367 D22 3.10359 0.00002 -0.00445 0.00375 -0.00071 3.10288 D23 -3.13732 -0.00016 0.00558 -0.01378 -0.00820 3.13767 D24 -0.03031 -0.00014 0.00029 -0.00893 -0.00866 -0.03897 D25 0.40347 -0.00018 -0.01234 -0.01500 -0.02726 0.37622 D26 -3.03661 -0.00020 0.03441 0.02146 0.05588 -2.98073 D27 -2.74611 0.00053 -0.01356 0.00503 -0.00861 -2.75471 D28 -2.70269 -0.00020 -0.00694 -0.01996 -0.02683 -2.72951 D29 0.14041 -0.00021 0.03981 0.01650 0.05632 0.19673 D30 0.43092 0.00051 -0.00816 0.00007 -0.00817 0.42274 D31 0.69076 -0.00005 -0.01272 0.00382 -0.00998 0.68078 D32 -0.37597 -0.00018 -0.01220 -0.00048 -0.01203 -0.38800 D33 -2.45783 0.00057 -0.01383 0.02135 0.00651 -2.45133 D34 2.75862 0.00044 -0.01331 0.01706 0.00446 2.76308 D35 1.49168 0.00113 0.06878 0.04893 0.11799 1.60967 D36 -1.27228 -0.00031 0.03551 0.00701 0.04181 -1.23047 D37 -0.83979 0.00015 0.02230 0.00384 0.02588 -0.81392 D38 0.08933 -0.00054 0.01216 -0.00847 0.00281 0.09214 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.184552 0.001800 NO RMS Displacement 0.034568 0.001200 NO Predicted change in Energy=-1.140677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:04:48 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948428 0.179041 -0.288640 2 6 0 0.919873 0.318359 1.108257 3 6 0 2.103441 0.688911 1.780899 4 6 0 3.273092 0.902918 1.030396 5 6 0 3.225735 0.737722 -0.365241 6 7 0 2.082174 0.383859 -1.014053 7 1 0 2.111323 0.805807 2.862092 8 1 0 0.059949 -0.090532 -0.852442 9 1 0 -0.006570 0.144703 1.648267 10 1 0 4.211025 1.194182 1.493835 11 1 0 4.112322 0.889678 -0.972675 12 47 0 2.078693 0.211901 -3.293315 13 47 0 0.027079 0.385254 -5.166847 14 47 0 2.953520 0.077079 -5.821388 15 47 0 5.012406 -0.328616 -4.055688 16 47 0 6.798335 -2.029987 -2.563854 17 47 0 6.851856 0.613661 -1.881869 18 47 0 6.896044 2.936581 -0.504134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404117 0.000000 3 C 2.424255 1.410883 0.000000 4 C 2.769100 2.425987 1.406106 0.000000 5 C 2.346086 2.768405 2.422363 1.406177 0.000000 6 N 1.361453 2.420627 2.811630 2.422288 1.361583 7 H 3.416471 2.175568 1.087522 2.171231 3.415000 8 H 1.086249 2.179679 3.423139 3.854389 3.308410 9 H 2.159816 1.086307 2.183094 3.422401 3.854047 10 H 3.853864 3.427451 2.186233 1.085970 2.152978 11 H 3.314081 3.853364 3.414393 2.171814 1.085404 12 Ag 3.210397 4.552805 5.096646 4.538565 3.188387 13 Ag 4.968733 6.338650 7.257731 7.015012 5.780230 14 Ag 5.885753 7.225920 7.674095 6.908769 5.502735 15 Ag 5.564556 6.620705 6.600241 5.514539 4.236587 16 Ag 6.654158 7.318159 6.950634 5.826484 5.025692 17 Ag 6.130068 6.649547 5.997414 4.623041 3.932467 18 Ag 6.559314 6.720827 5.765626 4.429036 4.280822 6 7 8 9 10 6 N 0.000000 7 H 3.899152 0.000000 8 H 2.083401 4.336972 0.000000 9 H 3.392343 2.529012 2.512629 0.000000 10 H 3.387940 2.536081 4.938314 4.348950 0.000000 11 H 2.092621 4.326253 4.170970 4.938581 2.487195 12 Ag 2.285742 6.184078 3.181927 5.363960 5.331841 13 Ag 4.633477 8.305708 4.340684 6.819440 7.907241 14 Ag 4.895286 8.754608 5.752501 8.035076 7.506113 15 Ag 4.283156 7.586756 5.902906 7.612440 5.810192 16 Ag 5.520028 7.710428 7.217774 8.293248 5.792605 17 Ag 4.853429 6.709302 6.905477 7.727857 4.325086 18 Ag 5.472637 6.226173 7.484446 7.750709 3.773217 11 12 13 14 15 11 H 0.000000 12 Ag 3.159177 0.000000 13 Ag 5.876625 2.783755 0.000000 14 Ag 5.051055 2.678554 3.014540 0.000000 15 Ag 3.435020 3.078967 5.157302 2.742499 0.000000 16 Ag 4.274454 5.275717 7.645840 5.462038 2.882668 17 Ag 2.899632 4.993663 7.577653 5.568191 2.999491 18 Ag 3.486898 6.197603 8.685208 7.210648 5.179106 16 17 18 16 Ag 0.000000 17 Ag 2.730721 0.000000 18 Ag 5.377619 2.701123 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1463337 0.0676400 0.0564464 Leave Link 202 at Wed Jul 16 02:04:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1760.7381794252 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:05:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18657. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:05:26 2008, MaxMem= 1009254400 cpu: 19.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:05:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10231.1600866402 Leave Link 401 at Wed Jul 16 02:05:57 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91650376587 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91650376587 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-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= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.81D-04 MaxDP=1.06D-02 OVMax= 8.76D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91688249410 Delta-E= -0.000378728236 Rises=F Damp=T DIIS: error= 5.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91688249410 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 5.94D-04 EMaxC= 1.00D-01 BMatC= 7.19D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=6.44D-03 DE=-3.79D-04 OVMax= 2.71D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91730110231 Delta-E= -0.000418608204 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91730110231 IErMin= 3 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 7.19D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.633D+00 0.117D+01 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.632D+00 0.117D+01 0.463D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=5.04D-04 DE=-4.19D-04 OVMax= 1.41D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91730970424 Delta-E= -0.000008601939 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91730970424 IErMin= 4 ErrMin= 7.99D-05 ErrMax= 7.99D-05 EMaxC= 1.00D-01 BMatC= 9.29D-07 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00 0.459D+00 0.299D+00 0.493D+00 Coeff: -0.251D+00 0.459D+00 0.299D+00 0.493D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=3.07D-04 DE=-8.60D-06 OVMax= 3.92D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91731073425 Delta-E= -0.000001030010 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91731073425 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 9.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.460D-01 0.985D-01 0.291D+00 0.591D+00 Coeff: -0.265D-01 0.460D-01 0.985D-01 0.291D+00 0.591D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=9.99D-05 DE=-1.03D-06 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91731087165 Delta-E= -0.000000137391 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91731087165 IErMin= 6 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02-0.195D-01 0.269D-01 0.115D+00 0.322D+00 0.545D+00 Coeff: 0.982D-02-0.195D-01 0.269D-01 0.115D+00 0.322D+00 0.545D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=3.11D-05 DE=-1.37D-07 OVMax= 5.20D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91731088348 Delta-E= -0.000000011831 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91731088348 IErMin= 7 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-02-0.160D-01 0.157D-02 0.243D-01 0.926D-01 0.283D+00 Coeff-Com: 0.607D+00 Coeff: 0.848D-02-0.160D-01 0.157D-02 0.243D-01 0.926D-01 0.283D+00 Coeff: 0.607D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=9.08D-06 DE=-1.18D-08 OVMax= 2.27D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91731088481 Delta-E= -0.000000001330 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91731088481 IErMin= 8 ErrMin= 9.12D-07 ErrMax= 9.12D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-02-0.701D-02-0.180D-02 0.257D-02 0.215D-01 0.106D+00 Coeff-Com: 0.334D+00 0.541D+00 Coeff: 0.375D-02-0.701D-02-0.180D-02 0.257D-02 0.215D-01 0.106D+00 Coeff: 0.334D+00 0.541D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.75D-06 DE=-1.33D-09 OVMax= 5.99D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91731088498 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91731088498 IErMin= 9 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-03-0.181D-02-0.992D-03-0.110D-02 0.121D-02 0.226D-01 Coeff-Com: 0.102D+00 0.291D+00 0.586D+00 Coeff: 0.974D-03-0.181D-02-0.992D-03-0.110D-02 0.121D-02 0.226D-01 Coeff: 0.102D+00 0.291D+00 0.586D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=1.04D-06 DE=-1.69D-10 OVMax= 4.55D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91731088500 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91731088500 IErMin=10 ErrMin= 7.89D-08 ErrMax= 7.89D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-05-0.114D-05-0.255D-03-0.877D-03-0.220D-02-0.232D-02 Coeff-Com: 0.749D-02 0.733D-01 0.288D+00 0.637D+00 Coeff: 0.644D-05-0.114D-05-0.255D-03-0.877D-03-0.220D-02-0.232D-02 Coeff: 0.749D-02 0.733D-01 0.288D+00 0.637D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.43D-07 DE=-2.55D-11 OVMax= 1.61D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91731088498 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91731088500 IErMin=11 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.255D-03-0.126D-04-0.367D-03-0.149D-02-0.441D-02 Coeff-Com: -0.104D-01 0.128D-02 0.922D-01 0.381D+00 0.542D+00 Coeff: -0.134D-03 0.255D-03-0.126D-04-0.367D-03-0.149D-02-0.441D-02 Coeff: -0.104D-01 0.128D-02 0.922D-01 0.381D+00 0.542D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=2.11D-07 DE= 1.96D-11 OVMax= 6.43D-07 SCF Done: E(RB+HF-LYP) = -1268.91731088 A.U. after 11 cycles Convg = 0.6684D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244873531563D+02 PE=-6.310765765179D+03 EE= 2.656622921713D+03 Leave Link 502 at Wed Jul 16 02:08:08 2008, MaxMem= 1009254400 cpu: 476.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18657. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:08:27 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:08:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:09:43 2008, MaxMem= 1009254400 cpu: 220.2 (Enter /share/apps//g03/l716.exe) Dipole =-8.95952655D+00-1.15205498D+00 7.22157810D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032334 0.000329927 0.000180940 2 6 0.000508966 0.000094843 0.000372198 3 6 -0.000527268 -0.000513628 -0.000501382 4 6 -0.000257279 0.000114086 0.000134920 5 6 -0.000331544 -0.000304870 -0.000124968 6 7 0.000157258 0.000085201 0.000607070 7 1 -0.000066831 0.000076478 -0.000162504 8 1 0.000416785 0.000089176 0.000103697 9 1 0.000073278 -0.000011103 -0.000067587 10 1 -0.000027718 0.000036600 -0.000449264 11 1 -0.000041159 0.000170270 0.000223361 12 47 0.000262681 0.000226140 -0.000362624 13 47 0.000321257 -0.000194015 -0.000069038 14 47 -0.000441193 0.000351165 -0.000240909 15 47 0.000912167 -0.001697796 0.001750335 16 47 -0.000660519 0.000830576 -0.001424123 17 47 -0.000509501 0.000642613 0.000262551 18 47 0.000178284 -0.000325665 -0.000232673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750335 RMS 0.000513192 Leave Link 716 at Wed Jul 16 02:09:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001659847 RMS 0.000359979 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.57D+00 RLast= 1.75D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00164 0.00263 0.00353 0.00919 0.01275 Eigenvalues --- 0.01414 0.01922 0.01953 0.01970 0.02019 Eigenvalues --- 0.02065 0.02085 0.02134 0.02383 0.02967 Eigenvalues --- 0.05059 0.05860 0.06269 0.07055 0.07411 Eigenvalues --- 0.07995 0.09101 0.09271 0.09627 0.11344 Eigenvalues --- 0.15181 0.16000 0.16003 0.16006 0.16298 Eigenvalues --- 0.16677 0.22022 0.22652 0.23747 0.24301 Eigenvalues --- 0.24971 0.26510 0.34941 0.34981 0.35198 Eigenvalues --- 0.35354 0.35570 0.41200 0.42021 0.44552 Eigenvalues --- 0.45313 0.51342 0.553691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.00714749D-04. Quartic linear search produced a step of 1.34312. Iteration 1 RMS(Cart)= 0.06798116 RMS(Int)= 0.00469636 Iteration 2 RMS(Cart)= 0.00515558 RMS(Int)= 0.00163410 Iteration 3 RMS(Cart)= 0.00005441 RMS(Int)= 0.00163374 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00163374 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00163374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65340 -0.00028 0.00013 -0.00005 0.00008 2.65348 R2 2.57277 -0.00030 0.00062 -0.00023 0.00039 2.57316 R3 2.05271 -0.00041 0.00029 -0.00017 0.00013 2.05284 R4 2.66618 -0.00093 0.00025 -0.00018 0.00007 2.66625 R5 2.05282 -0.00009 0.00015 -0.00018 -0.00003 2.05280 R6 2.65716 -0.00011 0.00032 -0.00013 0.00019 2.65735 R7 2.05512 -0.00016 0.00018 -0.00016 0.00002 2.05514 R8 2.65729 -0.00042 -0.00035 -0.00019 -0.00054 2.65675 R9 2.05219 -0.00021 0.00030 -0.00013 0.00017 2.05236 R10 2.57302 -0.00067 0.00039 -0.00007 0.00033 2.57334 R11 2.05112 -0.00014 0.00023 -0.00003 0.00020 2.05132 R12 4.31943 0.00030 -0.00314 0.00208 -0.00106 4.31837 R13 5.26053 0.00004 -0.00506 -0.00099 -0.00595 5.25459 R14 5.06173 -0.00008 -0.00198 -0.00124 -0.00353 5.05820 R15 5.81841 0.00006 0.01183 -0.00140 0.01059 5.82899 R16 5.69665 -0.00041 0.05003 0.01060 0.06046 5.75712 R17 5.18257 0.00020 0.01676 0.00460 0.02156 5.20413 R18 5.44745 -0.00166 0.00072 -0.01827 -0.01966 5.42779 R19 5.66822 -0.00023 0.01069 -0.00227 0.00876 5.67698 R20 5.16032 0.00021 0.01529 0.00082 0.01796 5.17827 R21 5.10438 -0.00039 -0.00931 -0.00427 -0.01359 5.09080 A1 2.13186 0.00025 0.00028 -0.00030 -0.00003 2.13184 A2 2.12275 0.00002 -0.00012 0.00046 0.00035 2.12310 A3 2.02853 -0.00027 -0.00018 -0.00012 -0.00030 2.02823 A4 2.07522 -0.00018 0.00008 0.00026 0.00034 2.07555 A5 2.08982 0.00005 0.00049 -0.00062 -0.00013 2.08969 A6 2.11814 0.00012 -0.00055 0.00034 -0.00022 2.11792 A7 2.07524 0.00002 -0.00023 0.00005 -0.00019 2.07505 A8 2.10399 -0.00006 0.00016 0.00020 0.00035 2.10434 A9 2.10395 0.00004 0.00008 -0.00023 -0.00016 2.10379 A10 2.07585 0.00011 0.00010 -0.00038 -0.00027 2.07557 A11 2.13115 0.00034 -0.00127 0.00123 -0.00003 2.13112 A12 2.07618 -0.00045 0.00117 -0.00086 0.00031 2.07649 A13 2.13147 -0.00008 0.00052 0.00036 0.00087 2.13234 A14 2.10771 -0.00017 0.00048 -0.00099 -0.00053 2.10718 A15 2.04400 0.00025 -0.00096 0.00063 -0.00034 2.04366 A16 2.07671 -0.00012 -0.00068 -0.00004 -0.00073 2.07598 A17 2.11616 -0.00010 -0.00327 -0.00161 -0.00489 2.11127 A18 2.08977 0.00021 0.00394 0.00148 0.00541 2.09519 A19 2.30171 -0.00014 -0.00948 -0.00378 -0.01417 2.28754 A20 2.80666 0.00023 0.00459 0.00026 0.00313 2.80979 A21 1.83243 0.00025 -0.00637 0.00085 -0.00519 1.82724 A22 2.14899 -0.00011 0.01582 0.00286 0.01856 2.16755 A23 2.21946 -0.00001 -0.00506 -0.00342 -0.00866 2.21080 A24 2.17218 0.00093 0.06692 0.03195 0.10216 2.27433 A25 1.92808 -0.00046 -0.00832 -0.00511 -0.01214 1.91593 A26 2.65861 0.00045 -0.00031 -0.00038 -0.00582 2.65278 A27 2.64776 -0.00056 0.00765 0.00247 0.01056 2.65832 A28 2.27818 0.00095 0.03425 0.01660 0.04376 2.32194 A29 2.85875 0.00046 0.01691 0.01054 0.01878 2.87753 D1 0.00538 0.00010 -0.00532 0.00650 0.00118 0.00656 D2 -3.14082 0.00005 -0.00220 0.00187 -0.00033 -3.14114 D3 -3.12620 0.00001 -0.00253 0.00121 -0.00133 -3.12753 D4 0.01080 -0.00003 0.00058 -0.00342 -0.00284 0.00795 D5 -0.00211 -0.00010 0.00615 -0.00750 -0.00134 -0.00345 D6 -3.10810 -0.00005 0.00664 -0.00200 0.00461 -3.10349 D7 3.12998 -0.00002 0.00351 -0.00247 0.00105 3.13103 D8 0.02398 0.00003 0.00399 0.00303 0.00700 0.03099 D9 -0.00290 0.00001 -0.00130 0.00212 0.00081 -0.00209 D10 3.14008 -0.00011 0.00768 -0.01079 -0.00311 3.13697 D11 -3.13982 0.00006 -0.00448 0.00683 0.00235 -3.13747 D12 0.00317 -0.00006 0.00451 -0.00608 -0.00158 0.00159 D13 -0.00250 -0.00011 0.00675 -0.00931 -0.00256 -0.00505 D14 3.13625 -0.00011 0.00904 -0.01137 -0.00233 3.13392 D15 3.13770 0.00001 -0.00224 0.00361 0.00137 3.13907 D16 -0.00674 0.00002 0.00006 0.00154 0.00160 -0.00514 D17 0.00596 0.00011 -0.00611 0.00860 0.00248 0.00845 D18 -3.13536 -0.00003 0.00493 -0.00601 -0.00108 -3.13644 D19 -3.13287 0.00010 -0.00833 0.01060 0.00226 -3.13061 D20 0.00899 -0.00003 0.00272 -0.00402 -0.00130 0.00769 D21 -0.00367 0.00000 -0.00034 -0.00019 -0.00052 -0.00419 D22 3.10288 -0.00006 -0.00096 -0.00566 -0.00664 3.09624 D23 3.13767 0.00013 -0.01101 0.01392 0.00292 3.14059 D24 -0.03897 0.00007 -0.01163 0.00845 -0.00319 -0.04217 D25 0.37622 -0.00012 -0.03661 0.02257 -0.01386 0.36235 D26 -2.98073 -0.00025 0.07506 0.00916 0.08373 -2.89699 D27 -2.75471 0.00054 -0.01156 0.03059 0.01932 -2.73539 D28 -2.72951 -0.00006 -0.03603 0.02813 -0.00772 -2.73723 D29 0.19673 -0.00019 0.07564 0.01472 0.08988 0.28661 D30 0.42274 0.00060 -0.01098 0.03615 0.02547 0.44821 D31 0.68078 -0.00007 -0.01341 0.01705 -0.00115 0.67963 D32 -0.38800 -0.00010 -0.01615 0.01601 0.00160 -0.38639 D33 -2.45133 0.00052 0.00874 0.02423 0.02934 -2.42199 D34 2.76308 0.00048 0.00599 0.02319 0.03209 2.79517 D35 1.60967 0.00094 0.15848 0.05553 0.21452 1.82420 D36 -1.23047 -0.00042 0.05616 0.00457 0.05901 -1.17146 D37 -0.81392 0.00013 0.03476 0.01275 0.04598 -0.76793 D38 0.09214 -0.00036 0.00378 -0.00125 0.00039 0.09254 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.357145 0.001800 NO RMS Displacement 0.070618 0.001200 NO Predicted change in Energy=-1.692574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:10:05 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948440 0.183513 -0.292528 2 6 0 0.916168 0.327956 1.103810 3 6 0 2.094297 0.714263 1.777215 4 6 0 3.262592 0.939363 1.027658 5 6 0 3.219637 0.766108 -0.366854 6 7 0 2.081494 0.396825 -1.016960 7 1 0 2.098470 0.838263 2.857648 8 1 0 0.064330 -0.099315 -0.856834 9 1 0 -0.009533 0.147459 1.642819 10 1 0 4.195938 1.244971 1.491338 11 1 0 4.105318 0.927307 -0.973418 12 47 0 2.070643 0.222260 -3.295438 13 47 0 -0.016551 0.355952 -5.127792 14 47 0 2.930455 0.017346 -5.821972 15 47 0 5.005239 -0.355310 -4.049854 16 47 0 6.967276 -2.003972 -2.752847 17 47 0 6.823339 0.578628 -1.848253 18 47 0 6.901175 2.818905 -0.354139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404160 0.000000 3 C 2.424566 1.410920 0.000000 4 C 2.769386 2.425968 1.406207 0.000000 5 C 2.345907 2.767815 2.422005 1.405889 0.000000 6 N 1.361659 2.420825 2.812177 2.422767 1.361755 7 H 3.416853 2.175822 1.087534 2.171236 3.414621 8 H 1.086316 2.179980 3.423578 3.854742 3.308324 9 H 2.159765 1.086293 2.182987 3.422329 3.853447 10 H 3.854234 3.427534 2.186383 1.086062 2.152986 11 H 3.314018 3.852892 3.414026 2.171321 1.085511 12 Ag 3.205980 4.549436 5.096511 4.541380 3.192579 13 Ag 4.933631 6.301080 7.229328 6.998765 5.771280 14 Ag 5.876286 7.219438 7.676750 6.919382 5.513854 15 Ag 5.555667 6.614197 6.600931 5.522148 4.243871 16 Ag 6.860368 7.545038 7.187224 6.056412 5.235561 17 Ag 6.090225 6.608493 5.960390 4.591287 3.900815 18 Ag 6.510311 6.644603 5.663768 4.322190 4.215193 6 7 8 9 10 6 N 0.000000 7 H 3.899711 0.000000 8 H 2.083446 4.337529 0.000000 9 H 3.392493 2.529170 2.512890 0.000000 10 H 3.388477 2.536057 4.938745 4.348962 0.000000 11 H 2.092646 4.325787 4.170987 4.938103 2.486794 12 Ag 2.285181 6.183907 3.174192 5.359022 5.336294 13 Ag 4.615453 8.274854 4.295917 6.773825 7.896094 14 Ag 4.894168 8.757962 5.734185 8.023937 7.522832 15 Ag 4.279303 7.588643 5.888420 7.603107 5.824146 16 Ag 5.713842 7.953693 7.407648 8.522113 6.020719 17 Ag 4.817592 6.673627 6.864891 7.685157 4.301176 18 Ag 5.434623 6.107740 7.450582 7.673484 3.633368 11 12 13 14 15 11 H 0.000000 12 Ag 3.166823 0.000000 13 Ag 5.880057 2.780607 0.000000 14 Ag 5.071174 2.676685 3.046536 0.000000 15 Ag 3.452451 3.084571 5.185192 2.753906 0.000000 16 Ag 4.466494 5.406248 7.744897 5.459045 2.872264 17 Ag 2.876552 4.980909 7.588745 5.591066 3.004126 18 Ag 3.431977 6.223170 8.758358 7.315227 5.227669 16 17 18 16 Ag 0.000000 17 Ag 2.740224 0.000000 18 Ag 5.386865 2.693934 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1461129 0.0678111 0.0549404 Leave Link 202 at Wed Jul 16 02:10:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1757.0156208117 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:10:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18618. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:10:43 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:10:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10236.4002284999 Leave Link 401 at Wed Jul 16 02:11:14 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//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. 226939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849375. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 643620274 LenX= 643620274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91564752820 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91564752820 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.39D-04 MaxDP=1.97D-02 OVMax= 1.84D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91654443149 Delta-E= -0.000896903290 Rises=F Damp=T DIIS: error= 6.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91654443149 IErMin= 2 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=1.08D-02 DE=-8.97D-04 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.91748948084 Delta-E= -0.000945049349 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91748948084 IErMin= 3 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.698D+00 0.131D+01 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.696D+00 0.130D+01 0.393D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.91D-05 MaxDP=3.09D-03 DE=-9.45D-04 OVMax= 7.21D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91756196065 Delta-E= -0.000072479811 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91756196065 IErMin= 4 ErrMin= 6.15D-05 ErrMax= 6.15D-05 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 4.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D+00 0.413D+00 0.178D+00 0.633D+00 Coeff: -0.224D+00 0.413D+00 0.178D+00 0.633D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=3.34D-04 DE=-7.25D-05 OVMax= 8.69D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91756325987 Delta-E= -0.000001299227 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91756325987 IErMin= 5 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 9.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.442D-01 0.508D-01 0.389D+00 0.542D+00 Coeff: -0.256D-01 0.442D-01 0.508D-01 0.389D+00 0.542D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.99D-04 DE=-1.30D-06 OVMax= 2.31D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91756358016 Delta-E= -0.000000320285 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91756358016 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01-0.335D-01 0.636D-02 0.156D+00 0.337D+00 0.517D+00 Coeff: 0.171D-01-0.335D-01 0.636D-02 0.156D+00 0.337D+00 0.517D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=6.20D-05 DE=-3.20D-07 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91756363254 Delta-E= -0.000000052381 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91756363254 IErMin= 7 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.257D-01-0.152D-02 0.572D-01 0.144D+00 0.289D+00 Coeff-Com: 0.524D+00 Coeff: 0.135D-01-0.257D-01-0.152D-02 0.572D-01 0.144D+00 0.289D+00 Coeff: 0.524D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=1.61D-05 DE=-5.24D-08 OVMax= 4.84D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91756363735 Delta-E= -0.000000004809 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91756363735 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-02-0.113D-01-0.196D-02 0.126D-01 0.419D-01 0.104D+00 Coeff-Com: 0.311D+00 0.537D+00 Coeff: 0.595D-02-0.113D-01-0.196D-02 0.126D-01 0.419D-01 0.104D+00 Coeff: 0.311D+00 0.537D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=6.93D-06 DE=-4.81D-09 OVMax= 2.10D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91756363801 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91756363801 IErMin= 9 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-03-0.146D-02-0.595D-03-0.186D-02-0.172D-02 0.396D-02 Coeff-Com: 0.701D-01 0.281D+00 0.650D+00 Coeff: 0.793D-03-0.146D-02-0.595D-03-0.186D-02-0.172D-02 0.396D-02 Coeff: 0.701D-01 0.281D+00 0.650D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=2.44D-06 DE=-6.59D-10 OVMax= 7.98D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91756363812 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91756363812 IErMin=10 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04 0.162D-03-0.134D-03-0.187D-02-0.425D-02-0.615D-02 Coeff-Com: 0.106D-01 0.102D+00 0.366D+00 0.534D+00 Coeff: -0.754D-04 0.162D-03-0.134D-03-0.187D-02-0.425D-02-0.615D-02 Coeff: 0.106D-01 0.102D+00 0.366D+00 0.534D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=7.59D-07 DE=-1.07D-10 OVMax= 2.74D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91756363815 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91756363815 IErMin=11 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 9.41D-13 BMatP= 7.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.321D-03 0.136D-04-0.764D-03-0.228D-02-0.418D-02 Coeff-Com: -0.534D-02 0.149D-01 0.110D+00 0.301D+00 0.587D+00 Coeff: -0.166D-03 0.321D-03 0.136D-04-0.764D-03-0.228D-02-0.418D-02 Coeff: -0.534D-02 0.149D-01 0.110D+00 0.301D+00 0.587D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.42D-07 DE=-3.14D-11 OVMax= 1.14D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91756363811 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91756363815 IErMin=12 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 8.82D-14 BMatP= 9.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-04 0.156D-03 0.168D-04-0.262D-03-0.891D-03-0.171D-02 Coeff-Com: -0.401D-02-0.145D-02 0.261D-01 0.116D+00 0.316D+00 0.550D+00 Coeff: -0.815D-04 0.156D-03 0.168D-04-0.262D-03-0.891D-03-0.171D-02 Coeff: -0.401D-02-0.145D-02 0.261D-01 0.116D+00 0.316D+00 0.550D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=8.85D-08 DE= 3.27D-11 OVMax= 4.21D-07 SCF Done: E(RB+HF-LYP) = -1268.91756364 A.U. after 12 cycles Convg = 0.3706D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244882157597D+02 PE=-6.303317545059D+03 EE= 2.652896144850D+03 Leave Link 502 at Wed Jul 16 02:13:32 2008, MaxMem= 1009254400 cpu: 504.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4494 LenP2D= 18618. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:13:51 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:14:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:15:08 2008, MaxMem= 1009254400 cpu: 222.8 (Enter /share/apps//g03/l716.exe) Dipole =-8.89656598D+00-1.05653822D+00 7.17549084D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154586 0.000011409 0.000129011 2 6 0.000537326 0.000154654 0.000455430 3 6 -0.000671035 -0.000213388 -0.000677771 4 6 -0.000359706 -0.000112476 0.000375467 5 6 -0.000637093 -0.000051044 -0.000426203 6 7 0.000024344 0.000338104 0.001020898 7 1 -0.000064778 -0.000043650 -0.000153240 8 1 0.000410943 0.000229703 0.000121552 9 1 0.000057838 -0.000070131 -0.000065871 10 1 0.000120650 -0.000031609 -0.000610319 11 1 -0.000005441 0.000107800 0.000363026 12 47 0.000481441 -0.000128025 -0.000316815 13 47 0.000641725 -0.000193403 -0.000271046 14 47 -0.000373783 0.000389582 0.000373004 15 47 0.000494819 -0.001366876 0.000973588 16 47 -0.000855981 0.001250160 -0.000907583 17 47 -0.000018073 -0.000400602 -0.000464836 18 47 0.000062217 0.000129792 0.000081708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366876 RMS 0.000476150 Leave Link 716 at Wed Jul 16 02:15:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001515491 RMS 0.000380809 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.49D+00 RLast= 2.98D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00154 0.00252 0.00357 0.00731 0.00891 Eigenvalues --- 0.01410 0.01921 0.01952 0.01971 0.02013 Eigenvalues --- 0.02062 0.02075 0.02093 0.02145 0.02768 Eigenvalues --- 0.04435 0.05723 0.06219 0.07022 0.07291 Eigenvalues --- 0.07959 0.09181 0.09320 0.09641 0.11829 Eigenvalues --- 0.14532 0.16001 0.16005 0.16008 0.16290 Eigenvalues --- 0.16661 0.22020 0.22609 0.23774 0.24560 Eigenvalues --- 0.25004 0.27952 0.34942 0.34982 0.35197 Eigenvalues --- 0.35363 0.35581 0.41199 0.42017 0.44553 Eigenvalues --- 0.45269 0.51340 0.555361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36075126D-04. Quartic linear search produced a step of 0.67531. Iteration 1 RMS(Cart)= 0.06794355 RMS(Int)= 0.00367378 Iteration 2 RMS(Cart)= 0.00266131 RMS(Int)= 0.00173099 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00173098 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00173098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65348 -0.00029 0.00005 -0.00027 -0.00022 2.65326 R2 2.57316 -0.00034 0.00026 -0.00026 0.00001 2.57317 R3 2.05284 -0.00045 0.00008 -0.00059 -0.00051 2.05233 R4 2.66625 -0.00104 0.00005 -0.00104 -0.00099 2.66526 R5 2.05280 -0.00007 -0.00002 -0.00004 -0.00006 2.05274 R6 2.65735 -0.00012 0.00013 -0.00004 0.00009 2.65743 R7 2.05514 -0.00016 0.00001 -0.00020 -0.00018 2.05496 R8 2.65675 -0.00043 -0.00037 -0.00070 -0.00107 2.65568 R9 2.05236 -0.00017 0.00012 0.00004 0.00016 2.05252 R10 2.57334 -0.00097 0.00022 -0.00095 -0.00073 2.57262 R11 2.05132 -0.00019 0.00014 -0.00025 -0.00011 2.05121 R12 4.31837 0.00053 -0.00072 0.00380 0.00309 4.32145 R13 5.25459 0.00014 -0.00402 -0.00006 -0.00411 5.25048 R14 5.05820 -0.00016 -0.00239 0.00030 -0.00262 5.05558 R15 5.82899 0.00045 0.00715 0.00077 0.00823 5.83723 R16 5.75712 -0.00085 0.04083 -0.00236 0.03846 5.79558 R17 5.20413 -0.00052 0.01456 -0.00335 0.01142 5.21555 R18 5.42779 -0.00152 -0.01328 -0.01977 -0.03525 5.39254 R19 5.67698 -0.00017 0.00591 -0.00351 0.00270 5.67967 R20 5.17827 -0.00036 0.01213 -0.00110 0.01299 5.19126 R21 5.09080 0.00016 -0.00917 0.00175 -0.00742 5.08337 A1 2.13184 0.00030 -0.00002 0.00049 0.00047 2.13231 A2 2.12310 -0.00002 0.00023 0.00000 0.00023 2.12333 A3 2.02823 -0.00028 -0.00020 -0.00052 -0.00072 2.02750 A4 2.07555 -0.00024 0.00023 -0.00048 -0.00025 2.07530 A5 2.08969 0.00006 -0.00009 -0.00009 -0.00018 2.08951 A6 2.11792 0.00017 -0.00015 0.00059 0.00044 2.11836 A7 2.07505 0.00000 -0.00013 0.00013 -0.00001 2.07504 A8 2.10434 -0.00008 0.00023 -0.00028 -0.00006 2.10428 A9 2.10379 0.00008 -0.00011 0.00018 0.00006 2.10385 A10 2.07557 0.00012 -0.00019 0.00016 -0.00002 2.07555 A11 2.13112 0.00055 -0.00002 0.00292 0.00290 2.13402 A12 2.07649 -0.00067 0.00021 -0.00308 -0.00287 2.07362 A13 2.13234 -0.00008 0.00059 -0.00003 0.00055 2.13289 A14 2.10718 -0.00029 -0.00036 -0.00199 -0.00236 2.10482 A15 2.04366 0.00037 -0.00023 0.00205 0.00181 2.04547 A16 2.07598 -0.00011 -0.00049 -0.00021 -0.00071 2.07527 A17 2.11127 -0.00026 -0.00330 -0.00114 -0.00444 2.10683 A18 2.09519 0.00037 0.00366 0.00156 0.00521 2.10040 A19 2.28754 -0.00068 -0.00957 -0.00281 -0.01283 2.27471 A20 2.80979 0.00088 0.00211 0.00276 0.00406 2.81385 A21 1.82724 0.00105 -0.00350 0.00493 0.00128 1.82852 A22 2.16755 -0.00038 0.01253 -0.00222 0.01027 2.17783 A23 2.21080 0.00031 -0.00585 -0.00001 -0.00593 2.20487 A24 2.27433 0.00055 0.06899 0.01930 0.09123 2.36556 A25 1.91593 0.00004 -0.00820 0.00370 -0.00277 1.91316 A26 2.65278 0.00008 -0.00393 -0.00001 -0.01112 2.64166 A27 2.65832 -0.00010 0.00713 0.00016 0.00847 2.66679 A28 2.32194 0.00041 0.02955 0.00658 0.02845 2.35039 A29 2.87753 0.00020 0.01268 0.00354 0.00804 2.88557 D1 0.00656 0.00005 0.00080 -0.00331 -0.00251 0.00405 D2 -3.14114 0.00006 -0.00022 0.00061 0.00039 -3.14076 D3 -3.12753 0.00004 -0.00090 0.00086 -0.00005 -3.12758 D4 0.00795 0.00004 -0.00192 0.00477 0.00285 0.01080 D5 -0.00345 -0.00007 -0.00091 0.00302 0.00211 -0.00134 D6 -3.10349 -0.00007 0.00312 -0.00282 0.00029 -3.10320 D7 3.13103 -0.00006 0.00071 -0.00093 -0.00022 3.13080 D8 0.03099 -0.00006 0.00473 -0.00677 -0.00205 0.02894 D9 -0.00209 -0.00001 0.00055 -0.00187 -0.00132 -0.00340 D10 3.13697 -0.00001 -0.00210 0.00738 0.00528 -3.14094 D11 -3.13747 -0.00001 0.00159 -0.00585 -0.00426 3.14146 D12 0.00159 -0.00001 -0.00107 0.00340 0.00233 0.00392 D13 -0.00505 -0.00001 -0.00173 0.00706 0.00533 0.00028 D14 3.13392 -0.00002 -0.00157 0.00846 0.00688 3.14080 D15 3.13907 -0.00001 0.00093 -0.00219 -0.00126 3.13781 D16 -0.00514 -0.00001 0.00108 -0.00079 0.00029 -0.00485 D17 0.00845 -0.00001 0.00168 -0.00760 -0.00592 0.00252 D18 -3.13644 -0.00001 -0.00073 0.00346 0.00272 -3.13372 D19 -3.13061 0.00000 0.00153 -0.00896 -0.00743 -3.13804 D20 0.00769 -0.00001 -0.00088 0.00210 0.00121 0.00890 D21 -0.00419 0.00005 -0.00035 0.00253 0.00218 -0.00201 D22 3.09624 0.00003 -0.00448 0.00825 0.00376 3.10000 D23 3.14059 0.00005 0.00197 -0.00814 -0.00618 3.13441 D24 -0.04217 0.00004 -0.00216 -0.00243 -0.00460 -0.04676 D25 0.36235 0.00003 -0.00936 0.02525 0.01614 0.37849 D26 -2.89699 -0.00016 0.05655 0.00492 0.06088 -2.83611 D27 -2.73539 0.00039 0.01305 0.02767 0.04105 -2.69433 D28 -2.73723 0.00004 -0.00521 0.01940 0.01443 -2.72280 D29 0.28661 -0.00015 0.06070 -0.00094 0.05918 0.34578 D30 0.44821 0.00040 0.01720 0.02181 0.03935 0.48756 D31 0.67963 0.00000 -0.00078 0.00918 0.00308 0.68271 D32 -0.38639 -0.00010 0.00108 0.00500 0.00780 -0.37860 D33 -2.42199 0.00035 0.01981 0.01141 0.02693 -2.39506 D34 2.79517 0.00025 0.02167 0.00724 0.03165 2.82682 D35 1.82420 0.00065 0.14487 0.03141 0.17528 1.99947 D36 -1.17146 -0.00064 0.03985 -0.02087 0.01772 -1.15373 D37 -0.76793 -0.00007 0.03105 0.00769 0.03774 -0.73019 D38 0.09254 0.00004 0.00027 0.01620 0.01547 0.10801 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.351072 0.001800 NO RMS Displacement 0.067812 0.001200 NO Predicted change in Energy=-8.629368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:15:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950817 0.173148 -0.291890 2 6 0 0.909807 0.322621 1.103574 3 6 0 2.074494 0.743266 1.778688 4 6 0 3.239216 0.994938 1.031942 5 6 0 3.204028 0.819351 -0.361925 6 7 0 2.079125 0.416430 -1.014288 7 1 0 2.073146 0.867284 2.859029 8 1 0 0.076979 -0.135761 -0.857998 9 1 0 -0.011876 0.116899 1.640367 10 1 0 4.165766 1.321558 1.495124 11 1 0 4.089239 0.998833 -0.963914 12 47 0 2.069769 0.229245 -3.293409 13 47 0 -0.040893 0.331108 -5.097409 14 47 0 2.919726 -0.016911 -5.818129 15 47 0 5.001526 -0.388731 -4.044660 16 47 0 7.094986 -1.981591 -2.938627 17 47 0 6.822666 0.518101 -1.832317 18 47 0 6.940203 2.690737 -0.250558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404045 0.000000 3 C 2.423835 1.410396 0.000000 4 C 2.768508 2.425549 1.406252 0.000000 5 C 2.345089 2.767287 2.421541 1.405323 0.000000 6 N 1.361662 2.421042 2.812039 2.422301 1.361371 7 H 3.416100 2.175233 1.087437 2.171235 3.414050 8 H 1.086046 2.179789 3.422699 3.853582 3.307078 9 H 2.159528 1.086263 2.182752 3.422095 3.852876 10 H 3.853331 3.428186 2.188207 1.086146 2.150763 11 H 3.314071 3.852345 3.412680 2.169331 1.085451 12 Ag 3.203797 4.548372 5.098079 4.545609 3.198183 13 Ag 4.909323 6.273443 7.205931 6.983461 5.761311 14 Ag 5.869586 7.215610 7.681400 6.931766 5.527235 15 Ag 5.550426 6.614567 6.615158 5.549069 4.272353 16 Ag 7.028437 7.739846 7.408323 6.284275 5.442815 17 Ag 6.080339 6.604512 5.969523 4.612209 3.917569 18 Ag 6.497130 6.618710 5.620107 4.268237 4.180130 6 7 8 9 10 6 N 0.000000 7 H 3.899474 0.000000 8 H 2.082770 4.336712 0.000000 9 H 3.392521 2.528938 2.512680 0.000000 10 H 3.386810 2.538831 4.937524 4.350287 0.000000 11 H 2.093392 4.323984 4.170942 4.937533 2.481306 12 Ag 2.286814 6.185435 3.167912 5.356120 5.340075 13 Ag 4.601481 8.249943 4.266669 6.741243 7.882795 14 Ag 4.896047 8.763080 5.718237 8.015071 7.538420 15 Ag 4.286241 7.603546 5.871113 7.596670 5.857712 16 Ag 5.883235 8.182163 7.549075 8.710817 6.256938 17 Ag 4.814633 6.684954 6.846980 7.676683 4.333189 18 Ag 5.420870 6.056629 7.447276 7.650597 3.552401 11 12 13 14 15 11 H 0.000000 12 Ag 3.177589 0.000000 13 Ag 5.881295 2.778432 0.000000 14 Ag 5.095380 2.675300 3.066890 0.000000 15 Ag 3.499799 3.088927 5.201196 2.759952 0.000000 16 Ag 4.670860 5.501498 7.805747 5.439145 2.853610 17 Ag 2.908067 4.980789 7.602910 5.604095 3.005554 18 Ag 3.391078 6.248121 8.820177 7.381967 5.257072 16 17 18 16 Ag 0.000000 17 Ag 2.747097 0.000000 18 Ag 5.392618 2.690005 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1456345 0.0680078 0.0537838 Leave Link 202 at Wed Jul 16 02:15:41 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1753.4152670257 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:15:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4491 LenP2D= 18586. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:16:08 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:16:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.4798816753 Leave Link 401 at Wed Jul 16 02:16:40 2008, MaxMem= 1009254400 cpu: 38.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91519514279 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91519514279 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 7.60D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 GapD= 0.056 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.58D-04 MaxDP=1.34D-02 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91637104659 Delta-E= -0.001175903801 Rises=F Damp=T DIIS: error= 9.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91637104659 IErMin= 2 ErrMin= 9.87D-04 ErrMax= 9.87D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 7.60D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.87D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=6.84D-03 DE=-1.18D-03 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.91763157476 Delta-E= -0.001260528168 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91763157476 IErMin= 3 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.723D+00 0.134D+01 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.722D+00 0.133D+01 0.389D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=2.96D-03 DE=-1.26D-03 OVMax= 7.68D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91770361527 Delta-E= -0.000072040511 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91770361527 IErMin= 4 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D+00 0.263D+00 0.150D+00 0.732D+00 Coeff: -0.145D+00 0.263D+00 0.150D+00 0.732D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.75D-04 DE=-7.20D-05 OVMax= 8.38D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91770469843 Delta-E= -0.000001083157 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91770469843 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.240D-01 0.542D-01 0.422D+00 0.514D+00 Coeff: -0.144D-01 0.240D-01 0.542D-01 0.422D+00 0.514D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.27D-04 DE=-1.08D-06 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91770502522 Delta-E= -0.000000326794 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91770502522 IErMin= 6 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.237D-01 0.111D-01 0.146D+00 0.278D+00 0.577D+00 Coeff: 0.123D-01-0.237D-01 0.111D-01 0.146D+00 0.278D+00 0.577D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=4.82D-05 DE=-3.27D-07 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91770505185 Delta-E= -0.000000026632 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91770505185 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-02-0.165D-01-0.129D-02 0.283D-01 0.888D-01 0.311D+00 Coeff-Com: 0.581D+00 Coeff: 0.881D-02-0.165D-01-0.129D-02 0.283D-01 0.888D-01 0.311D+00 Coeff: 0.581D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=1.26D-05 DE=-2.66D-08 OVMax= 4.32D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91770505552 Delta-E= -0.000000003671 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91770505552 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.644D-02-0.152D-02 0.325D-02 0.227D-01 0.108D+00 Coeff-Com: 0.304D+00 0.566D+00 Coeff: 0.345D-02-0.644D-02-0.152D-02 0.325D-02 0.227D-01 0.108D+00 Coeff: 0.304D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=5.11D-06 DE=-3.67D-09 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91770505586 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91770505586 IErMin= 9 ErrMin= 5.84D-07 ErrMax= 5.84D-07 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.134D-02-0.544D-03-0.150D-02 0.871D-03 0.190D-01 Coeff-Com: 0.890D-01 0.316D+00 0.578D+00 Coeff: 0.725D-03-0.134D-02-0.544D-03-0.150D-02 0.871D-03 0.190D-01 Coeff: 0.890D-01 0.316D+00 0.578D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.42D-06 DE=-3.34D-10 OVMax= 4.41D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91770505594 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 9.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91770505594 IErMin=10 ErrMin= 9.83D-08 ErrMax= 9.83D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.206D-03-0.464D-04-0.105D-02-0.267D-02-0.541D-02 Coeff-Com: -0.793D-03 0.737D-01 0.265D+00 0.671D+00 Coeff: -0.106D-03 0.206D-03-0.464D-04-0.105D-02-0.267D-02-0.541D-02 Coeff: -0.793D-03 0.737D-01 0.265D+00 0.671D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=5.64D-07 DE=-7.91D-11 OVMax= 2.53D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91770505592 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91770505594 IErMin=11 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.245D-03 0.155D-04-0.441D-03-0.165D-02-0.504D-02 Coeff-Com: -0.983D-02 0.901D-02 0.847D-01 0.368D+00 0.556D+00 Coeff: -0.130D-03 0.245D-03 0.155D-04-0.441D-03-0.165D-02-0.504D-02 Coeff: -0.983D-02 0.901D-02 0.847D-01 0.368D+00 0.556D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=2.70D-07 DE= 1.77D-11 OVMax= 6.77D-07 SCF Done: E(RB+HF-LYP) = -1268.91770506 A.U. after 11 cycles Convg = 0.8192D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244929131135D+02 PE=-6.296116199243D+03 EE= 2.649290314047D+03 Leave Link 502 at Wed Jul 16 02:18:49 2008, MaxMem= 1009254400 cpu: 473.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4491 LenP2D= 18586. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:19:08 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:19:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:20:25 2008, MaxMem= 1009254400 cpu: 219.0 (Enter /share/apps//g03/l716.exe) Dipole =-8.87203933D+00-9.57230183D-01 7.16146876D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059515 0.000309745 -0.000130580 2 6 0.000386773 0.000011905 0.000365722 3 6 -0.000200348 -0.000561534 -0.000327314 4 6 -0.000387478 0.000232793 0.000475733 5 6 -0.000280971 -0.000613503 -0.000511456 6 7 -0.000291614 0.000443025 0.000836991 7 1 -0.000087907 0.000114246 -0.000090520 8 1 0.000238676 0.000128423 0.000064466 9 1 0.000033952 0.000004138 -0.000049180 10 1 0.000063687 0.000023961 -0.000382334 11 1 -0.000080349 0.000260319 0.000160302 12 47 0.000714219 -0.000311867 -0.000112995 13 47 0.000727572 -0.000150884 -0.000423076 14 47 -0.000412472 0.000335261 0.000724177 15 47 0.000009086 -0.000795516 0.000289437 16 47 -0.000710832 0.001267989 -0.000192241 17 47 0.000267166 -0.001151690 -0.001075045 18 47 -0.000048674 0.000453189 0.000377914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267989 RMS 0.000457084 Leave Link 716 at Wed Jul 16 02:20:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001114341 RMS 0.000323196 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.64D+00 RLast= 2.42D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00159 0.00249 0.00358 0.00639 0.00742 Eigenvalues --- 0.01408 0.01855 0.01926 0.01956 0.01977 Eigenvalues --- 0.02029 0.02072 0.02092 0.02144 0.02699 Eigenvalues --- 0.03818 0.05646 0.06329 0.07033 0.07131 Eigenvalues --- 0.07892 0.09202 0.09415 0.09622 0.11623 Eigenvalues --- 0.14019 0.16001 0.16005 0.16009 0.16236 Eigenvalues --- 0.16458 0.22025 0.22596 0.23791 0.24592 Eigenvalues --- 0.25017 0.27543 0.34937 0.34980 0.35197 Eigenvalues --- 0.35358 0.35567 0.41195 0.42005 0.44555 Eigenvalues --- 0.45333 0.51326 0.551461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.30541904D-05. Quartic linear search produced a step of 0.26314. Iteration 1 RMS(Cart)= 0.02980891 RMS(Int)= 0.00044612 Iteration 2 RMS(Cart)= 0.00034266 RMS(Int)= 0.00029712 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 -0.00005 -0.00006 0.00029 0.00023 2.65349 R2 2.57317 -0.00030 0.00000 -0.00028 -0.00028 2.57289 R3 2.05233 -0.00026 -0.00013 -0.00009 -0.00022 2.05211 R4 2.66526 -0.00061 -0.00026 -0.00016 -0.00042 2.66484 R5 2.05274 -0.00005 -0.00001 -0.00006 -0.00008 2.05266 R6 2.65743 -0.00014 0.00002 -0.00018 -0.00016 2.65727 R7 2.05496 -0.00008 -0.00005 0.00002 -0.00003 2.05493 R8 2.65568 0.00001 -0.00028 0.00025 -0.00003 2.65564 R9 2.05252 -0.00010 0.00004 0.00014 0.00018 2.05270 R10 2.57262 -0.00070 -0.00019 -0.00035 -0.00054 2.57208 R11 2.05121 -0.00011 -0.00003 -0.00005 -0.00008 2.05112 R12 4.32145 0.00042 0.00081 0.00201 0.00283 4.32428 R13 5.25048 0.00024 -0.00108 0.00174 0.00064 5.25112 R14 5.05558 -0.00020 -0.00069 -0.00080 -0.00164 5.05394 R15 5.83723 0.00039 0.00217 -0.00241 -0.00017 5.83706 R16 5.79558 -0.00101 0.01012 -0.01089 -0.00074 5.79484 R17 5.21555 -0.00077 0.00301 -0.00460 -0.00154 5.21401 R18 5.39254 -0.00093 -0.00928 -0.01312 -0.02268 5.36986 R19 5.67967 -0.00020 0.00071 -0.00500 -0.00427 5.67540 R20 5.19126 -0.00079 0.00342 -0.00605 -0.00236 5.18890 R21 5.08337 0.00059 -0.00195 0.00484 0.00289 5.08626 A1 2.13231 0.00017 0.00012 -0.00010 0.00003 2.13233 A2 2.12333 0.00000 0.00006 0.00019 0.00025 2.12359 A3 2.02750 -0.00017 -0.00019 -0.00007 -0.00026 2.02724 A4 2.07530 -0.00010 -0.00007 0.00012 0.00005 2.07535 A5 2.08951 0.00001 -0.00005 -0.00025 -0.00030 2.08922 A6 2.11836 0.00008 0.00012 0.00013 0.00025 2.11861 A7 2.07504 -0.00005 0.00000 -0.00014 -0.00014 2.07490 A8 2.10428 -0.00003 -0.00002 0.00007 0.00005 2.10433 A9 2.10385 0.00009 0.00002 0.00009 0.00010 2.10396 A10 2.07555 0.00008 -0.00001 0.00003 0.00002 2.07557 A11 2.13402 0.00034 0.00076 0.00134 0.00210 2.13611 A12 2.07362 -0.00042 -0.00076 -0.00136 -0.00212 2.07150 A13 2.13289 -0.00006 0.00014 0.00003 0.00017 2.13306 A14 2.10482 -0.00013 -0.00062 -0.00095 -0.00158 2.10324 A15 2.04547 0.00019 0.00048 0.00093 0.00141 2.04687 A16 2.07527 -0.00003 -0.00019 0.00005 -0.00014 2.07513 A17 2.10683 -0.00013 -0.00117 0.00020 -0.00098 2.10585 A18 2.10040 0.00017 0.00137 -0.00007 0.00129 2.10169 A19 2.27471 -0.00067 -0.00338 0.00010 -0.00329 2.27142 A20 2.81385 0.00091 0.00107 0.00207 0.00301 2.81686 A21 1.82852 0.00111 0.00034 0.00404 0.00435 1.83287 A22 2.17783 -0.00045 0.00270 -0.00404 -0.00140 2.17643 A23 2.20487 0.00040 -0.00156 0.00117 -0.00046 2.20441 A24 2.36556 0.00023 0.02400 0.00382 0.02841 2.39397 A25 1.91316 0.00018 -0.00073 0.00334 0.00287 1.91602 A26 2.64166 -0.00003 -0.00293 0.00085 -0.00378 2.63787 A27 2.66679 0.00009 0.00223 -0.00134 0.00111 2.66790 A28 2.35039 -0.00004 0.00749 -0.00164 0.00490 2.35529 A29 2.88557 0.00016 0.00212 -0.00094 0.00018 2.88574 D1 0.00405 0.00011 -0.00066 0.00224 0.00158 0.00563 D2 -3.14076 0.00005 0.00010 0.00102 0.00113 -3.13963 D3 -3.12758 0.00002 -0.00001 -0.00071 -0.00072 -3.12830 D4 0.01080 -0.00004 0.00075 -0.00192 -0.00117 0.00963 D5 -0.00134 -0.00013 0.00056 -0.00248 -0.00193 -0.00327 D6 -3.10320 -0.00016 0.00008 -0.00747 -0.00739 -3.11059 D7 3.13080 -0.00004 -0.00006 0.00031 0.00025 3.13106 D8 0.02894 -0.00007 -0.00054 -0.00467 -0.00521 0.02373 D9 -0.00340 0.00004 -0.00035 0.00146 0.00111 -0.00229 D10 -3.14094 -0.00013 0.00139 -0.00346 -0.00207 3.14018 D11 3.14146 0.00009 -0.00112 0.00269 0.00157 -3.14016 D12 0.00392 -0.00007 0.00061 -0.00222 -0.00161 0.00231 D13 0.00028 -0.00015 0.00140 -0.00473 -0.00333 -0.00305 D14 3.14080 -0.00011 0.00181 -0.00096 0.00085 -3.14153 D15 3.13781 0.00001 -0.00033 0.00019 -0.00015 3.13766 D16 -0.00485 0.00005 0.00008 0.00395 0.00403 -0.00082 D17 0.00252 0.00014 -0.00156 0.00464 0.00308 0.00560 D18 -3.13372 -0.00003 0.00072 0.00153 0.00224 -3.13148 D19 -3.13804 0.00010 -0.00196 0.00100 -0.00095 -3.13899 D20 0.00890 -0.00007 0.00032 -0.00211 -0.00178 0.00712 D21 -0.00201 0.00000 0.00057 -0.00101 -0.00044 -0.00245 D22 3.10000 0.00002 0.00099 0.00396 0.00495 3.10496 D23 3.13441 0.00017 -0.00163 0.00199 0.00036 3.13477 D24 -0.04676 0.00019 -0.00121 0.00696 0.00575 -0.04101 D25 0.37849 0.00008 0.00425 0.01296 0.01723 0.39572 D26 -2.83611 -0.00008 0.01602 -0.01454 0.00134 -2.83477 D27 -2.69433 0.00019 0.01080 0.01159 0.02251 -2.67183 D28 -2.72280 0.00006 0.00380 0.00790 0.01173 -2.71108 D29 0.34578 -0.00010 0.01557 -0.01960 -0.00417 0.34162 D30 0.48756 0.00017 0.01035 0.00653 0.01700 0.50456 D31 0.68271 0.00000 0.00081 0.00747 0.00724 0.68996 D32 -0.37860 -0.00006 0.00205 0.00425 0.00653 -0.37207 D33 -2.39506 0.00012 0.00709 0.00602 0.01226 -2.38280 D34 2.82682 0.00007 0.00833 0.00280 0.01154 2.83836 D35 1.99947 0.00024 0.04612 0.00076 0.04653 2.04600 D36 -1.15373 -0.00046 0.00466 -0.02188 -0.01739 -1.17112 D37 -0.73019 0.00005 0.00993 0.01925 0.02905 -0.70114 D38 0.10801 0.00028 0.00407 0.02974 0.03371 0.14172 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.132307 0.001800 NO RMS Displacement 0.029864 0.001200 NO Predicted change in Energy=-4.796955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:20:47 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953247 0.166454 -0.289582 2 6 0 0.909928 0.313943 1.106147 3 6 0 2.067204 0.753591 1.781432 4 6 0 3.226832 1.026920 1.034531 5 6 0 3.195125 0.849387 -0.359156 6 7 0 2.077542 0.427737 -1.011673 7 1 0 2.063351 0.878411 2.861661 8 1 0 0.085110 -0.157297 -0.855943 9 1 0 -0.008279 0.092460 1.642541 10 1 0 4.149119 1.368213 1.495864 11 1 0 4.078193 1.043747 -0.959594 12 47 0 2.072854 0.227949 -3.291239 13 47 0 -0.040725 0.316894 -5.093028 14 47 0 2.920630 -0.016559 -5.815933 15 47 0 5.000848 -0.403946 -4.045213 16 47 0 7.125838 -1.980228 -3.008641 17 47 0 6.833399 0.486674 -1.838784 18 47 0 6.948510 2.626176 -0.209788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404168 0.000000 3 C 2.423784 1.410173 0.000000 4 C 2.768188 2.425182 1.406167 0.000000 5 C 2.344622 2.766936 2.421467 1.405307 0.000000 6 N 1.361515 2.421039 2.812067 2.422155 1.361087 7 H 3.416072 2.175049 1.087423 2.171209 3.414003 8 H 1.085929 2.179952 3.422596 3.853139 3.306418 9 H 2.159422 1.086222 2.182663 3.421817 3.852470 10 H 3.853003 3.428661 2.189447 1.086242 2.149508 11 H 3.314189 3.851987 3.411963 2.168325 1.085408 12 Ag 3.204255 4.549373 5.099836 4.547780 3.200435 13 Ag 4.907515 6.271644 7.203629 6.980547 5.758803 14 Ag 5.868956 7.215770 7.683842 6.936243 5.531873 15 Ag 5.550964 6.617212 6.625402 5.567613 4.291678 16 Ag 7.078305 7.799501 7.483872 6.371218 5.520597 17 Ag 6.089233 6.617398 5.991146 4.642750 3.944350 18 Ag 6.480723 6.598679 5.594522 4.237551 4.155381 6 7 8 9 10 6 N 0.000000 7 H 3.899490 0.000000 8 H 2.082379 4.336671 0.000000 9 H 3.392331 2.528958 2.512672 0.000000 10 H 3.385803 2.540814 4.937038 4.351209 0.000000 11 H 2.093988 4.323068 4.171086 4.937136 2.477818 12 Ag 2.288309 6.187194 3.167050 5.356459 5.341107 13 Ag 4.599652 8.247394 4.265393 6.739385 7.878677 14 Ag 4.897868 8.765645 5.715022 8.013690 7.542490 15 Ag 4.294157 7.614344 5.864875 7.595283 5.879585 16 Ag 5.938978 8.262023 7.584789 8.764995 6.353225 17 Ag 4.827604 6.708278 6.849823 7.686585 4.370623 18 Ag 5.403932 6.029366 7.434480 7.632021 3.511169 11 12 13 14 15 11 H 0.000000 12 Ag 3.181741 0.000000 13 Ag 5.880397 2.778771 0.000000 14 Ag 5.103746 2.674432 3.066498 0.000000 15 Ag 3.531027 3.088838 5.199518 2.759135 0.000000 16 Ag 4.757221 5.521644 7.809037 5.424081 2.841606 17 Ag 2.945244 4.983909 7.607398 5.601849 3.003294 18 Ag 3.362292 6.246507 8.833358 7.391665 5.261702 16 17 18 16 Ag 0.000000 17 Ag 2.745850 0.000000 18 Ag 5.392956 2.691532 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1454303 0.0682354 0.0534824 Leave Link 202 at Wed Jul 16 02:20:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1752.7601418656 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:21:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4491 LenP2D= 18576. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:21:26 2008, MaxMem= 1009254400 cpu: 21.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:21:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.8122308801 Leave Link 401 at Wed Jul 16 02:21:57 2008, MaxMem= 1009254400 cpu: 37.9 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91712175517 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91712175517 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.49D-04 MaxDP=4.68D-03 OVMax= 8.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91743023597 Delta-E= -0.000308480799 Rises=F Damp=T DIIS: error= 6.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91743023597 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 6.34D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.88D-03 DE=-3.08D-04 OVMax= 5.07D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91776018908 Delta-E= -0.000329953110 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91776018908 IErMin= 3 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 9.74D-06 BMatP= 6.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.736D+00 0.135D+01 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.735D+00 0.135D+01 0.384D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=1.42D-03 DE=-3.30D-04 OVMax= 3.81D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91777948986 Delta-E= -0.000019300781 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91777948986 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 9.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D+00 0.265D+00 0.155D+00 0.726D+00 Coeff: -0.146D+00 0.265D+00 0.155D+00 0.726D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=2.01D-04 DE=-1.93D-05 OVMax= 4.70D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91777978512 Delta-E= -0.000000295258 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91777978512 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.511D-01 0.677D-01 0.414D+00 0.497D+00 Coeff: -0.292D-01 0.511D-01 0.677D-01 0.414D+00 0.497D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=7.28D-05 DE=-2.95D-07 OVMax= 1.50D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91777987419 Delta-E= -0.000000089072 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91777987419 IErMin= 6 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-02-0.143D-01 0.164D-01 0.133D+00 0.282D+00 0.575D+00 Coeff: 0.724D-02-0.143D-01 0.164D-01 0.133D+00 0.282D+00 0.575D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=2.35D-05 DE=-8.91D-08 OVMax= 7.20D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91777988310 Delta-E= -0.000000008908 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91777988310 IErMin= 7 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 7.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-02-0.160D-01 0.219D-03 0.299D-01 0.111D+00 0.357D+00 Coeff-Com: 0.509D+00 Coeff: 0.852D-02-0.160D-01 0.219D-03 0.299D-01 0.111D+00 0.357D+00 Coeff: 0.509D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.15D-05 DE=-8.91D-09 OVMax= 1.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91777988495 Delta-E= -0.000000001850 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91777988495 IErMin= 8 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.829D-02-0.223D-02 0.236D-02 0.343D-01 0.152D+00 Coeff-Com: 0.317D+00 0.500D+00 Coeff: 0.447D-02-0.829D-02-0.223D-02 0.236D-02 0.343D-01 0.152D+00 Coeff: 0.317D+00 0.500D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.43D-06 DE=-1.85D-09 OVMax= 9.76D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91777988514 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91777988514 IErMin= 9 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.252D-02-0.956D-03-0.113D-02 0.710D-02 0.400D-01 Coeff-Com: 0.107D+00 0.255D+00 0.594D+00 Coeff: 0.137D-02-0.252D-02-0.956D-03-0.113D-02 0.710D-02 0.400D-01 Coeff: 0.107D+00 0.255D+00 0.594D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=9.27D-07 DE=-1.89D-10 OVMax= 3.62D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91777988519 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91777988519 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-04-0.140D-03-0.145D-03-0.909D-03-0.140D-02-0.849D-03 Coeff-Com: 0.942D-02 0.595D-01 0.344D+00 0.591D+00 Coeff: 0.801D-04-0.140D-03-0.145D-03-0.909D-03-0.140D-02-0.849D-03 Coeff: 0.942D-02 0.595D-01 0.344D+00 0.591D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=4.78D-07 DE=-5.41D-11 OVMax= 1.92D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91777988519 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91777988519 IErMin=11 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.302D-03 0.437D-04-0.334D-03-0.207D-02-0.678D-02 Coeff-Com: -0.116D-01-0.592D-02 0.117D+00 0.333D+00 0.576D+00 Coeff: -0.161D-03 0.302D-03 0.437D-04-0.334D-03-0.207D-02-0.678D-02 Coeff: -0.116D-01-0.592D-02 0.117D+00 0.333D+00 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.38D-09 MaxDP=1.22D-07 DE= 6.82D-12 OVMax= 6.63D-07 SCF Done: E(RB+HF-LYP) = -1268.91777989 A.U. after 11 cycles Convg = 0.6377D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244940281038D+02 PE=-6.294805466241D+03 EE= 2.648633516387D+03 Leave Link 502 at Wed Jul 16 02:24:07 2008, MaxMem= 1009254400 cpu: 474.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4491 LenP2D= 18576. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:24:26 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:24:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:25:43 2008, MaxMem= 1009254400 cpu: 219.8 (Enter /share/apps//g03/l716.exe) Dipole =-8.86988247D+00-9.09461602D-01 7.15872583D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090389 0.000083094 0.000005984 2 6 0.000242739 0.000000927 0.000176736 3 6 -0.000176766 -0.000146817 -0.000205472 4 6 -0.000166447 -0.000087134 0.000315482 5 6 -0.000170166 -0.000286842 -0.000380185 6 7 -0.000341068 0.000366318 0.000487809 7 1 -0.000060514 0.000015379 -0.000065204 8 1 0.000131575 0.000159881 0.000058437 9 1 0.000022911 -0.000012822 -0.000012031 10 1 -0.000041546 0.000001191 -0.000188193 11 1 -0.000074566 0.000130221 0.000023361 12 47 0.000765068 -0.000268972 0.000079640 13 47 0.000673277 -0.000106464 -0.000444492 14 47 -0.000511741 0.000257548 0.000680993 15 47 -0.000236211 -0.000431271 0.000064572 16 47 -0.000361873 0.000892567 0.000018285 17 47 0.000222368 -0.001030769 -0.000943600 18 47 -0.000007430 0.000463967 0.000327877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030769 RMS 0.000355176 Leave Link 716 at Wed Jul 16 02:25:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001033577 RMS 0.000272342 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.56D+00 RLast= 8.81D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00181 0.00272 0.00315 0.00563 0.00764 Eigenvalues --- 0.01438 0.01633 0.01922 0.01956 0.01981 Eigenvalues --- 0.02029 0.02080 0.02127 0.02139 0.02664 Eigenvalues --- 0.03554 0.05628 0.06264 0.06474 0.07057 Eigenvalues --- 0.07773 0.08914 0.09368 0.09633 0.10404 Eigenvalues --- 0.13410 0.16000 0.16003 0.16007 0.16238 Eigenvalues --- 0.16555 0.22027 0.22585 0.23785 0.24551 Eigenvalues --- 0.24936 0.25234 0.34938 0.34981 0.35199 Eigenvalues --- 0.35356 0.35538 0.41235 0.41960 0.44549 Eigenvalues --- 0.45346 0.51314 0.543201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.22354487D-05. Quartic linear search produced a step of 1.00938. Iteration 1 RMS(Cart)= 0.02858189 RMS(Int)= 0.00037417 Iteration 2 RMS(Cart)= 0.00029593 RMS(Int)= 0.00020680 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65349 -0.00011 0.00023 -0.00071 -0.00048 2.65302 R2 2.57289 -0.00016 -0.00028 -0.00049 -0.00076 2.57213 R3 2.05211 -0.00018 -0.00022 -0.00102 -0.00124 2.05086 R4 2.66484 -0.00044 -0.00043 -0.00186 -0.00229 2.66255 R5 2.05266 -0.00002 -0.00008 -0.00014 -0.00022 2.05245 R6 2.65727 -0.00008 -0.00016 -0.00017 -0.00033 2.65694 R7 2.05493 -0.00006 -0.00003 -0.00041 -0.00043 2.05450 R8 2.65564 0.00010 -0.00003 0.00008 0.00005 2.65570 R9 2.05270 -0.00012 0.00018 -0.00070 -0.00052 2.05218 R10 2.57208 -0.00050 -0.00054 -0.00133 -0.00187 2.57021 R11 2.05112 -0.00005 -0.00008 -0.00015 -0.00023 2.05089 R12 4.32428 0.00021 0.00285 0.00220 0.00505 4.32933 R13 5.25112 0.00028 0.00065 0.00390 0.00455 5.25566 R14 5.05394 -0.00022 -0.00165 0.00098 -0.00076 5.05318 R15 5.83706 0.00034 -0.00017 -0.00659 -0.00674 5.83032 R16 5.79484 -0.00098 -0.00075 -0.02323 -0.02394 5.77091 R17 5.21401 -0.00064 -0.00156 -0.00612 -0.00766 5.20635 R18 5.36986 -0.00045 -0.02290 -0.01909 -0.04193 5.32793 R19 5.67540 -0.00016 -0.00431 -0.01127 -0.01550 5.65990 R20 5.18890 -0.00066 -0.00238 -0.00432 -0.00684 5.18206 R21 5.08626 0.00057 0.00291 0.00531 0.00823 5.09449 A1 2.13233 0.00015 0.00003 0.00108 0.00111 2.13345 A2 2.12359 -0.00004 0.00025 -0.00017 0.00008 2.12366 A3 2.02724 -0.00011 -0.00026 -0.00091 -0.00118 2.02606 A4 2.07535 -0.00008 0.00005 -0.00071 -0.00066 2.07469 A5 2.08922 0.00003 -0.00030 0.00030 0.00000 2.08922 A6 2.11861 0.00005 0.00025 0.00041 0.00065 2.11926 A7 2.07490 -0.00003 -0.00014 -0.00001 -0.00016 2.07474 A8 2.10433 -0.00004 0.00005 -0.00066 -0.00061 2.10372 A9 2.10396 0.00007 0.00010 0.00067 0.00077 2.10473 A10 2.07557 0.00008 0.00002 0.00074 0.00075 2.07632 A11 2.13611 0.00011 0.00212 0.00074 0.00285 2.13897 A12 2.07150 -0.00019 -0.00214 -0.00147 -0.00362 2.06788 A13 2.13306 -0.00011 0.00018 -0.00096 -0.00078 2.13228 A14 2.10324 0.00004 -0.00159 0.00059 -0.00100 2.10224 A15 2.04687 0.00007 0.00142 0.00036 0.00178 2.04865 A16 2.07513 -0.00001 -0.00014 -0.00012 -0.00028 2.07486 A17 2.10585 -0.00013 -0.00099 0.00050 -0.00053 2.10532 A18 2.10169 0.00014 0.00130 -0.00014 0.00113 2.10282 A19 2.27142 -0.00064 -0.00332 0.00104 -0.00223 2.26919 A20 2.81686 0.00088 0.00304 0.00522 0.00814 2.82500 A21 1.83287 0.00103 0.00439 0.00574 0.01015 1.84302 A22 2.17643 -0.00039 -0.00141 -0.00719 -0.00875 2.16768 A23 2.20441 0.00040 -0.00046 0.00218 0.00152 2.20593 A24 2.39397 0.00014 0.02868 0.00305 0.03214 2.42611 A25 1.91602 0.00028 0.00289 0.00749 0.01034 1.92636 A26 2.63787 -0.00007 -0.00382 0.00031 -0.00518 2.63270 A27 2.66790 0.00014 0.00112 -0.00308 -0.00230 2.66560 A28 2.35529 -0.00008 0.00494 -0.00019 0.00472 2.36001 A29 2.88574 0.00013 0.00018 0.00410 0.00424 2.88998 D1 0.00563 0.00004 0.00159 0.00032 0.00191 0.00754 D2 -3.13963 0.00002 0.00114 0.00048 0.00162 -3.13800 D3 -3.12830 0.00003 -0.00073 0.00157 0.00084 -3.12746 D4 0.00963 0.00001 -0.00118 0.00173 0.00055 0.01019 D5 -0.00327 -0.00006 -0.00195 -0.00032 -0.00227 -0.00554 D6 -3.11059 -0.00012 -0.00746 -0.00857 -0.01601 -3.12660 D7 3.13106 -0.00005 0.00025 -0.00151 -0.00126 3.12980 D8 0.02373 -0.00010 -0.00526 -0.00975 -0.01500 0.00874 D9 -0.00229 0.00000 0.00113 -0.00108 0.00004 -0.00224 D10 3.14018 -0.00004 -0.00209 0.00038 -0.00170 3.13848 D11 -3.14016 0.00002 0.00159 -0.00125 0.00034 -3.13982 D12 0.00231 -0.00002 -0.00162 0.00021 -0.00141 0.00091 D13 -0.00305 -0.00003 -0.00336 0.00184 -0.00152 -0.00457 D14 -3.14153 -0.00005 0.00086 0.00105 0.00192 -3.13961 D15 3.13766 0.00002 -0.00015 0.00038 0.00023 3.13789 D16 -0.00082 0.00000 0.00407 -0.00042 0.00366 0.00285 D17 0.00560 0.00001 0.00311 -0.00192 0.00119 0.00679 D18 -3.13148 -0.00004 0.00227 0.00012 0.00239 -3.12909 D19 -3.13899 0.00003 -0.00096 -0.00115 -0.00209 -3.14108 D20 0.00712 -0.00002 -0.00180 0.00089 -0.00090 0.00622 D21 -0.00245 0.00003 -0.00044 0.00114 0.00070 -0.00175 D22 3.10496 0.00008 0.00500 0.00938 0.01438 3.11934 D23 3.13477 0.00008 0.00037 -0.00084 -0.00047 3.13430 D24 -0.04101 0.00013 0.00581 0.00740 0.01322 -0.02779 D25 0.39572 0.00002 0.01740 -0.02215 -0.00479 0.39094 D26 -2.83477 -0.00001 0.00135 -0.01676 -0.01554 -2.85031 D27 -2.67183 0.00003 0.02272 -0.01573 0.00715 -2.66468 D28 -2.71108 -0.00004 0.01184 -0.03053 -0.01872 -2.72980 D29 0.34162 -0.00007 -0.00421 -0.02513 -0.02947 0.31214 D30 0.50456 -0.00002 0.01716 -0.02410 -0.00679 0.49777 D31 0.68996 -0.00004 0.00731 -0.00294 0.00395 0.69391 D32 -0.37207 -0.00018 0.00659 -0.01302 -0.00668 -0.37875 D33 -2.38280 0.00000 0.01238 0.00262 0.01471 -2.36809 D34 2.83836 -0.00015 0.01165 -0.00745 0.00408 2.84244 D35 2.04600 0.00020 0.04696 0.00287 0.04949 2.09549 D36 -1.17112 -0.00045 -0.01755 -0.03773 -0.05526 -1.22638 D37 -0.70114 -0.00016 0.02932 -0.00822 0.02123 -0.67991 D38 0.14172 0.00021 0.03402 0.01633 0.05022 0.19193 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.138295 0.001800 NO RMS Displacement 0.028603 0.001200 NO Predicted change in Energy=-7.856831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:26:05 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943279 0.179716 -0.286160 2 6 0 0.893323 0.318307 1.110005 3 6 0 2.047371 0.751577 1.792373 4 6 0 3.210340 1.027691 1.052050 5 6 0 3.185668 0.857380 -0.342709 6 7 0 2.071064 0.441408 -1.001870 7 1 0 2.037972 0.870988 2.872949 8 1 0 0.077817 -0.138168 -0.858643 9 1 0 -0.027813 0.095044 1.640374 10 1 0 4.132884 1.363040 1.516571 11 1 0 4.073010 1.052371 -0.936380 12 47 0 2.082505 0.224874 -3.282567 13 47 0 -0.026404 0.281205 -5.094824 14 47 0 2.927672 -0.020957 -5.807579 15 47 0 5.003138 -0.419362 -4.040039 16 47 0 7.159186 -1.962863 -3.081823 17 47 0 6.865060 0.481310 -1.873797 18 47 0 7.002654 2.616963 -0.234329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403916 0.000000 3 C 2.422053 1.408963 0.000000 4 C 2.765761 2.423871 1.405992 0.000000 5 C 2.343232 2.766916 2.421877 1.405335 0.000000 6 N 1.361111 2.421207 2.811505 2.420799 1.360099 7 H 3.414114 2.173395 1.087194 2.171330 3.414358 8 H 1.085270 2.179218 3.420332 3.850023 3.303944 9 H 2.159102 1.086108 2.181864 3.420759 3.852303 10 H 3.850153 3.428049 2.190735 1.085968 2.147052 11 H 3.313537 3.851877 3.411713 2.167640 1.085285 12 Ag 3.205983 4.551656 5.102320 4.550323 3.203092 13 Ag 4.906510 6.272733 7.208001 6.986975 5.764719 14 Ag 5.870618 7.218493 7.689669 6.945076 5.541015 15 Ag 5.561741 6.630059 6.642641 5.589048 4.313180 16 Ag 7.144499 7.876306 7.566810 6.451798 5.589755 17 Ag 6.138325 6.677670 6.060030 4.713394 4.002947 18 Ag 6.531377 6.664457 5.669393 4.308387 4.204433 6 7 8 9 10 6 N 0.000000 7 H 3.898699 0.000000 8 H 2.080735 4.334210 0.000000 9 H 3.392154 2.527607 2.512097 0.000000 10 H 3.382758 2.543724 4.933441 4.351384 0.000000 11 H 2.094124 4.322646 4.169532 4.936891 2.473271 12 Ag 2.290981 6.189493 3.166383 5.357765 5.341461 13 Ag 4.601881 8.251963 4.258165 6.737771 7.885467 14 Ag 4.903305 8.771471 5.712039 8.013761 7.550573 15 Ag 4.309113 7.631947 5.870191 7.605405 5.900018 16 Ag 5.999642 8.349661 7.643156 8.842346 6.431590 17 Ag 4.872807 6.781166 6.890643 7.746631 4.442614 18 Ag 5.444515 6.111602 7.478896 7.700783 3.587974 11 12 13 14 15 11 H 0.000000 12 Ag 3.186135 0.000000 13 Ag 5.890038 2.781177 0.000000 14 Ag 5.117852 2.674028 3.053832 0.000000 15 Ag 3.558628 3.085272 5.186488 2.755084 0.000000 16 Ag 4.818614 5.531653 7.792350 5.395040 2.819417 17 Ag 3.000067 4.992317 7.609687 5.588375 2.995090 18 Ag 3.394648 6.262724 8.859336 7.390887 5.263151 16 17 18 16 Ag 0.000000 17 Ag 2.742229 0.000000 18 Ag 5.395140 2.695886 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1449469 0.0682616 0.0532720 Leave Link 202 at Wed Jul 16 02:26:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1750.9702892432 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:26:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4486 LenP2D= 18552. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:26:42 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:26:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.3179833549 Leave Link 401 at Wed Jul 16 02:27:13 2008, MaxMem= 1009254400 cpu: 37.9 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91760528043 DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91760528043 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 8.67D-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= 0.053 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=4.77D-03 OVMax= 6.95D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91784135575 Delta-E= -0.000236075321 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91784135575 IErMin= 2 ErrMin= 8.56D-05 ErrMax= 8.56D-05 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 8.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03 0.100D+01 Coeff: 0.307D-03 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=9.28D-04 DE=-2.36D-04 OVMax= 2.94D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91783706589 Delta-E= 0.000004289868 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91784135575 IErMin= 2 ErrMin= 8.56D-05 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 4.07D-06 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: -0.384D-01 0.622D+00 0.417D+00 Coeff-En: 0.000D+00 0.613D+00 0.387D+00 Coeff: -0.170D-01 0.617D+00 0.400D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=7.06D-04 DE= 4.29D-06 OVMax= 2.00D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91784893331 Delta-E= -0.000011867419 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91784893331 IErMin= 4 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.231D+00 0.185D+00 0.602D+00 Coeff: -0.182D-01 0.231D+00 0.185D+00 0.602D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.79D-04 DE=-1.19D-05 OVMax= 4.47D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91784916024 Delta-E= -0.000000226933 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91784916024 IErMin= 5 ErrMin= 9.50D-06 ErrMax= 9.50D-06 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.216D-01 0.295D-01 0.319D+00 0.633D+00 Coeff: -0.320D-02 0.216D-01 0.295D-01 0.319D+00 0.633D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=5.24D-05 DE=-2.27D-07 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91784920060 Delta-E= -0.000000040360 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91784920060 IErMin= 6 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.163D-01-0.573D-02 0.111D+00 0.339D+00 0.571D+00 Coeff: 0.425D-03-0.163D-01-0.573D-02 0.111D+00 0.339D+00 0.571D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.64D-05 DE=-4.04D-08 OVMax= 6.15D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91784920520 Delta-E= -0.000000004604 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91784920520 IErMin= 7 ErrMin= 9.72D-07 ErrMax= 9.72D-07 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.123D-01-0.687D-02 0.239D-01 0.117D+00 0.306D+00 Coeff-Com: 0.572D+00 Coeff: 0.646D-03-0.123D-01-0.687D-02 0.239D-01 0.117D+00 0.306D+00 Coeff: 0.572D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=6.10D-06 DE=-4.60D-09 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91784920571 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91784920571 IErMin= 8 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.353D-02-0.207D-02-0.129D-02 0.115D-01 0.599D-01 Coeff-Com: 0.252D+00 0.683D+00 Coeff: 0.234D-03-0.353D-02-0.207D-02-0.129D-02 0.115D-01 0.599D-01 Coeff: 0.252D+00 0.683D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=2.41D-06 DE=-5.02D-10 OVMax= 1.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91784920574 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91784920574 IErMin= 8 ErrMin= 2.66D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 3.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-04-0.485D-03-0.297D-03-0.372D-02-0.894D-02-0.740D-02 Coeff-Com: 0.659D-01 0.464D+00 0.491D+00 Coeff: 0.565D-04-0.485D-03-0.297D-03-0.372D-02-0.894D-02-0.740D-02 Coeff: 0.659D-01 0.464D+00 0.491D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=1.14D-06 DE=-3.23D-11 OVMax= 4.27D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91784920576 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91784920576 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-05 0.373D-03 0.218D-03-0.179D-02-0.786D-02-0.170D-01 Coeff-Com: -0.110D-01 0.174D+00 0.298D+00 0.565D+00 Coeff: -0.948D-05 0.373D-03 0.218D-03-0.179D-02-0.786D-02-0.170D-01 Coeff: -0.110D-01 0.174D+00 0.298D+00 0.565D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.72D-07 DE=-2.55D-11 OVMax= 1.78D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91784920578 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91784920578 IErMin=11 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.251D-03 0.148D-03-0.401D-03-0.304D-02-0.865D-02 Coeff-Com: -0.166D-01 0.356D-01 0.100D+00 0.293D+00 0.600D+00 Coeff: -0.117D-04 0.251D-03 0.148D-03-0.401D-03-0.304D-02-0.865D-02 Coeff: -0.166D-01 0.356D-01 0.100D+00 0.293D+00 0.600D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.30D-07 DE=-2.09D-11 OVMax= 7.18D-07 SCF Done: E(RB+HF-LYP) = -1268.91784921 A.U. after 11 cycles Convg = 0.5364D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.245006013698D+02 PE=-6.291213480134D+03 EE= 2.646824740315D+03 Leave Link 502 at Wed Jul 16 02:29:23 2008, MaxMem= 1009254400 cpu: 472.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4486 LenP2D= 18552. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:29:42 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:29:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:30:58 2008, MaxMem= 1009254400 cpu: 217.4 (Enter /share/apps//g03/l716.exe) Dipole =-8.91429277D+00-8.90051041D-01 7.20829824D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122452 -0.000116740 -0.000195723 2 6 -0.000311892 -0.000091243 -0.000211141 3 6 0.000416063 0.000280316 0.000350355 4 6 0.000392202 -0.000161103 -0.000038645 5 6 0.000426843 -0.000123487 0.000124834 6 7 -0.000569622 0.000163610 -0.000278447 7 1 0.000081512 -0.000019281 0.000098635 8 1 -0.000281564 -0.000040277 -0.000116229 9 1 -0.000024475 -0.000000617 0.000015371 10 1 -0.000104306 0.000148113 0.000306440 11 1 -0.000060285 0.000095366 -0.000250180 12 47 0.000790212 -0.000199614 0.000222684 13 47 0.000457264 -0.000004692 -0.000385935 14 47 -0.000733948 0.000169959 0.000546018 15 47 -0.000719282 0.000224520 -0.000297468 16 47 0.000453988 0.000005215 0.000350263 17 47 0.000145117 -0.000439375 -0.000410210 18 47 -0.000235376 0.000109329 0.000169379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790212 RMS 0.000308214 Leave Link 716 at Wed Jul 16 02:31:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000749802 RMS 0.000234822 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 8.82D-01 RLast= 1.25D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00195 0.00258 0.00283 0.00497 0.00898 Eigenvalues --- 0.01394 0.01901 0.01939 0.01965 0.01983 Eigenvalues --- 0.02031 0.02079 0.02125 0.02195 0.02637 Eigenvalues --- 0.03382 0.05676 0.05914 0.06668 0.07078 Eigenvalues --- 0.08403 0.08736 0.09355 0.09709 0.10139 Eigenvalues --- 0.12844 0.16002 0.16003 0.16011 0.16295 Eigenvalues --- 0.16897 0.22025 0.22697 0.23718 0.24518 Eigenvalues --- 0.24931 0.26395 0.34952 0.34987 0.35198 Eigenvalues --- 0.35362 0.35588 0.41209 0.42107 0.44559 Eigenvalues --- 0.45566 0.51333 0.559411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.73374940D-05. Quartic linear search produced a step of -0.04336. Iteration 1 RMS(Cart)= 0.02079308 RMS(Int)= 0.00038731 Iteration 2 RMS(Cart)= 0.00037528 RMS(Int)= 0.00015923 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00015923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65302 0.00025 0.00002 0.00054 0.00056 2.65358 R2 2.57213 0.00011 0.00003 -0.00001 0.00002 2.57215 R3 2.05086 0.00030 0.00005 0.00053 0.00059 2.05145 R4 2.66255 0.00075 0.00010 0.00105 0.00115 2.66370 R5 2.05245 0.00003 0.00001 0.00003 0.00004 2.05249 R6 2.65694 0.00006 0.00001 -0.00011 -0.00010 2.65684 R7 2.05450 0.00009 0.00002 0.00020 0.00022 2.05472 R8 2.65570 0.00027 0.00000 0.00035 0.00035 2.65605 R9 2.05218 0.00009 0.00002 0.00036 0.00039 2.05257 R10 2.57021 0.00054 0.00008 0.00032 0.00040 2.57061 R11 2.05089 0.00010 0.00001 0.00005 0.00006 2.05095 R12 4.32933 -0.00020 -0.00022 0.00068 0.00046 4.32979 R13 5.25566 0.00028 -0.00020 0.00394 0.00376 5.25943 R14 5.05318 -0.00024 0.00003 -0.00366 -0.00362 5.04956 R15 5.83032 -0.00031 0.00029 -0.00525 -0.00496 5.82536 R16 5.77091 -0.00066 0.00104 -0.01835 -0.01734 5.75356 R17 5.20635 -0.00011 0.00033 -0.00505 -0.00471 5.20164 R18 5.32793 0.00061 0.00182 -0.00777 -0.00616 5.32177 R19 5.65990 -0.00026 0.00067 -0.00569 -0.00490 5.65500 R20 5.18206 -0.00021 0.00030 -0.00884 -0.00846 5.17361 R21 5.09449 0.00018 -0.00036 0.00600 0.00565 5.10013 A1 2.13345 -0.00032 -0.00005 -0.00100 -0.00105 2.13240 A2 2.12366 0.00011 0.00000 0.00038 0.00037 2.12403 A3 2.02606 0.00021 0.00005 0.00062 0.00067 2.02673 A4 2.07469 0.00017 0.00003 0.00046 0.00049 2.07519 A5 2.08922 -0.00009 0.00000 -0.00051 -0.00051 2.08871 A6 2.11926 -0.00008 -0.00003 0.00005 0.00002 2.11928 A7 2.07474 0.00004 0.00001 0.00014 0.00015 2.07488 A8 2.10372 0.00005 0.00003 0.00029 0.00032 2.10403 A9 2.10473 -0.00009 -0.00003 -0.00043 -0.00046 2.10427 A10 2.07632 -0.00018 -0.00003 -0.00056 -0.00059 2.07572 A11 2.13897 -0.00024 -0.00012 0.00056 0.00043 2.13940 A12 2.06788 0.00042 0.00016 0.00002 0.00018 2.06806 A13 2.13228 0.00009 0.00003 0.00034 0.00037 2.13266 A14 2.10224 0.00018 0.00004 -0.00059 -0.00055 2.10169 A15 2.04865 -0.00026 -0.00008 0.00026 0.00019 2.04884 A16 2.07486 0.00020 0.00001 0.00062 0.00063 2.07549 A17 2.10532 0.00034 0.00002 0.00051 0.00053 2.10585 A18 2.10282 -0.00054 -0.00005 -0.00102 -0.00108 2.10175 A19 2.26919 0.00015 0.00010 -0.00019 -0.00019 2.26900 A20 2.82500 0.00001 -0.00035 0.00331 0.00277 2.82777 A21 1.84302 -0.00001 -0.00044 0.00603 0.00564 1.84866 A22 2.16768 -0.00015 0.00038 -0.00508 -0.00471 2.16297 A23 2.20593 0.00011 -0.00007 0.00269 0.00262 2.20856 A24 2.42611 0.00004 -0.00139 0.00771 0.00638 2.43249 A25 1.92636 -0.00028 -0.00045 0.00218 0.00175 1.92812 A26 2.63270 0.00022 0.00022 0.00128 0.00145 2.63415 A27 2.66560 -0.00013 0.00010 -0.00209 -0.00197 2.66363 A28 2.36001 -0.00057 -0.00020 -0.00505 -0.00621 2.35380 A29 2.88998 0.00029 -0.00018 -0.00342 -0.00466 2.88532 D1 0.00754 -0.00002 -0.00008 0.00021 0.00013 0.00766 D2 -3.13800 -0.00002 -0.00007 0.00007 0.00000 -3.13801 D3 -3.12746 0.00002 -0.00004 0.00116 0.00113 -3.12633 D4 0.01019 0.00002 -0.00002 0.00103 0.00100 0.01119 D5 -0.00554 0.00002 0.00010 -0.00051 -0.00041 -0.00595 D6 -3.12660 -0.00001 0.00069 -0.00629 -0.00559 -3.13220 D7 3.12980 -0.00002 0.00005 -0.00142 -0.00136 3.12844 D8 0.00874 -0.00004 0.00065 -0.00719 -0.00654 0.00219 D9 -0.00224 0.00000 0.00000 -0.00019 -0.00019 -0.00243 D10 3.13848 0.00000 0.00007 -0.00055 -0.00047 3.13800 D11 -3.13982 0.00000 -0.00001 -0.00004 -0.00006 -3.13988 D12 0.00091 0.00001 0.00006 -0.00041 -0.00034 0.00056 D13 -0.00457 0.00001 0.00007 0.00046 0.00053 -0.00404 D14 -3.13961 -0.00008 -0.00008 -0.00298 -0.00307 3.14050 D15 3.13789 0.00001 -0.00001 0.00082 0.00081 3.13870 D16 0.00285 -0.00008 -0.00016 -0.00262 -0.00278 0.00007 D17 0.00679 -0.00001 -0.00005 -0.00079 -0.00084 0.00595 D18 -3.12909 -0.00008 -0.00010 -0.00347 -0.00357 -3.13266 D19 -3.14108 0.00008 0.00009 0.00252 0.00261 -3.13847 D20 0.00622 0.00001 0.00004 -0.00016 -0.00012 0.00610 D21 -0.00175 0.00000 -0.00003 0.00081 0.00077 -0.00098 D22 3.11934 0.00003 -0.00062 0.00659 0.00597 3.12530 D23 3.13430 0.00007 0.00002 0.00340 0.00343 3.13773 D24 -0.02779 0.00010 -0.00057 0.00919 0.00862 -0.01918 D25 0.39094 -0.00001 0.00021 0.01084 0.01102 0.40196 D26 -2.85031 -0.00014 0.00067 -0.03865 -0.03801 -2.88832 D27 -2.66468 0.00008 -0.00031 0.00109 0.00083 -2.66385 D28 -2.72980 -0.00005 0.00081 0.00495 0.00574 -2.72405 D29 0.31214 -0.00017 0.00128 -0.04454 -0.04329 0.26885 D30 0.49777 0.00005 0.00029 -0.00480 -0.00445 0.49332 D31 0.69391 -0.00027 -0.00017 0.00893 0.00869 0.70260 D32 -0.37875 0.00016 0.00029 0.00891 0.00912 -0.36963 D33 -2.36809 -0.00020 -0.00064 -0.00036 -0.00095 -2.36904 D34 2.84244 0.00023 -0.00018 -0.00038 -0.00053 2.84191 D35 2.09549 -0.00001 -0.00215 0.01160 0.00960 2.10509 D36 -1.22638 0.00039 0.00240 -0.01622 -0.01386 -1.24024 D37 -0.67991 0.00062 -0.00092 0.04851 0.04743 -0.63248 D38 0.19193 0.00013 -0.00218 0.05627 0.05393 0.24586 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.098413 0.001800 NO RMS Displacement 0.020882 0.001200 NO Predicted change in Energy=-3.303803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:31:19 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944962 0.180151 -0.283716 2 6 0 0.897033 0.322066 1.112483 3 6 0 2.051135 0.760610 1.792644 4 6 0 3.212430 1.038354 1.050404 5 6 0 3.185747 0.864924 -0.344120 6 7 0 2.071439 0.443649 -1.000844 7 1 0 2.042962 0.883036 2.873010 8 1 0 0.079122 -0.140799 -0.854503 9 1 0 -0.022800 0.097345 1.644540 10 1 0 4.134030 1.380305 1.512457 11 1 0 4.070890 1.064277 -0.939677 12 47 0 2.086116 0.212025 -3.280284 13 47 0 -0.020890 0.267084 -5.097845 14 47 0 2.926712 -0.014371 -5.806612 15 47 0 5.003701 -0.422471 -4.046977 16 47 0 7.173722 -1.955738 -3.113782 17 47 0 6.871840 0.473442 -1.887711 18 47 0 6.950576 2.566635 -0.185869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404212 0.000000 3 C 2.423185 1.409572 0.000000 4 C 2.767273 2.424456 1.405940 0.000000 5 C 2.343860 2.766695 2.421567 1.405520 0.000000 6 N 1.361123 2.420778 2.811486 2.421395 1.360309 7 H 3.415344 2.174234 1.087311 2.171100 3.414119 8 H 1.085581 2.179968 3.421807 3.851843 3.305010 9 H 2.159072 1.086129 2.182444 3.421288 3.852106 10 H 3.851852 3.428994 2.191113 1.086172 2.147495 11 H 3.314119 3.851701 3.411334 2.167497 1.085314 12 Ag 3.206660 4.552190 5.102624 4.550414 3.202581 13 Ag 4.910831 6.278039 7.212191 6.989290 5.765226 14 Ag 5.870907 7.218495 7.688688 6.943237 5.538870 15 Ag 5.567643 6.636196 6.649700 5.596959 4.321284 16 Ag 7.167199 7.902312 7.595555 6.480498 5.615256 17 Ag 6.147089 6.687480 6.071793 4.726830 4.015372 18 Ag 6.463148 6.585529 5.583973 4.223476 4.134586 6 7 8 9 10 6 N 0.000000 7 H 3.898797 0.000000 8 H 2.081424 4.335812 0.000000 9 H 3.391728 2.528601 2.512432 0.000000 10 H 3.383531 2.543805 4.935437 4.352317 0.000000 11 H 2.094450 4.322259 4.170573 4.936742 2.473220 12 Ag 2.291225 6.189923 3.168111 5.358598 5.341273 13 Ag 4.603741 8.256719 4.264073 6.744521 7.886615 14 Ag 4.902722 8.770530 5.713855 8.014472 7.547947 15 Ag 4.315930 7.639146 5.875603 7.611129 5.908777 16 Ag 6.021200 8.380036 7.663660 8.868297 6.463049 17 Ag 4.881727 6.793401 6.898248 7.755920 4.458604 18 Ag 5.383050 6.022950 7.415805 7.620745 3.496373 11 12 13 14 15 11 H 0.000000 12 Ag 3.184981 0.000000 13 Ag 5.887999 2.783169 0.000000 14 Ag 5.114654 2.672113 3.044655 0.000000 15 Ag 3.568736 3.082646 5.179413 2.752589 0.000000 16 Ag 4.845079 5.532690 7.787161 5.390485 2.816159 17 Ag 3.015489 4.991067 7.606396 5.582095 2.992496 18 Ag 3.334351 6.227565 8.832710 7.378742 5.256732 16 17 18 16 Ag 0.000000 17 Ag 2.737754 0.000000 18 Ag 5.392061 2.698874 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1448552 0.0687784 0.0532544 Leave Link 202 at Wed Jul 16 02:31:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1752.5456992229 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:31:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4488 LenP2D= 18562. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:31:57 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:32:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10239.4235484510 Leave Link 401 at Wed Jul 16 02:32:28 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91773104265 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91773104265 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=5.59D-03 OVMax= 5.43D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91787943349 Delta-E= -0.000148390840 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91787943349 IErMin= 2 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.102D+01 Coeff: -0.161D-01 0.102D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=1.60D-03 DE=-1.48D-04 OVMax= 3.09D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91787794077 Delta-E= 0.000001492714 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91787943349 IErMin= 2 ErrMin= 5.97D-05 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 1.68D-06 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.398D-01 0.635D+00 0.405D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.194D-01 0.608D+00 0.412D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=1.05D-03 DE= 1.49D-06 OVMax= 2.05D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91788374697 Delta-E= -0.000005806200 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91788374697 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.182D+00 0.198D+00 0.636D+00 Coeff: -0.154D-01 0.182D+00 0.198D+00 0.636D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=1.86D-04 DE=-5.81D-06 OVMax= 6.18D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91788395167 Delta-E= -0.000000204696 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91788395167 IErMin= 5 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.274D-01 0.681D-01 0.390D+00 0.519D+00 Coeff: -0.431D-02 0.274D-01 0.681D-01 0.390D+00 0.519D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.60D-05 DE=-2.05D-07 OVMax= 1.78D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91788399218 Delta-E= -0.000000040514 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91788399218 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.166D-01 0.872D-02 0.134D+00 0.265D+00 0.608D+00 Coeff: 0.141D-03-0.166D-01 0.872D-02 0.134D+00 0.265D+00 0.608D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=1.03D-05 DE=-4.05D-08 OVMax= 4.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91788399552 Delta-E= -0.000000003334 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91788399552 IErMin= 7 ErrMin= 8.24D-07 ErrMax= 8.24D-07 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.124D-01-0.800D-03 0.451D-01 0.103D+00 0.331D+00 Coeff-Com: 0.533D+00 Coeff: 0.479D-03-0.124D-01-0.800D-03 0.451D-01 0.103D+00 0.331D+00 Coeff: 0.533D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.91D-06 DE=-3.33D-09 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91788399584 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91788399584 IErMin= 8 ErrMin= 7.05D-07 ErrMax= 7.05D-07 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.494D-02-0.204D-02 0.493D-02 0.148D-01 0.890D-01 Coeff-Com: 0.335D+00 0.563D+00 Coeff: 0.288D-03-0.494D-02-0.204D-02 0.493D-02 0.148D-01 0.890D-01 Coeff: 0.335D+00 0.563D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=2.31D-06 DE=-3.22D-10 OVMax= 7.78D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91788399594 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91788399594 IErMin= 9 ErrMin= 3.37D-07 ErrMax= 3.37D-07 EMaxC= 1.00D-01 BMatC= 7.75D-12 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-04-0.113D-02-0.778D-03-0.140D-02-0.428D-02 0.513D-02 Coeff-Com: 0.115D+00 0.328D+00 0.559D+00 Coeff: 0.916D-04-0.113D-02-0.778D-03-0.140D-02-0.428D-02 0.513D-02 Coeff: 0.115D+00 0.328D+00 0.559D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.03D-06 DE=-1.07D-10 OVMax= 3.30D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91788399596 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91788399596 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 7.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05 0.278D-03-0.166D-04-0.142D-02-0.526D-02-0.134D-01 Coeff-Com: -0.560D-02 0.748D-01 0.342D+00 0.608D+00 Coeff: -0.215D-05 0.278D-03-0.166D-04-0.142D-02-0.526D-02-0.134D-01 Coeff: -0.560D-02 0.748D-01 0.342D+00 0.608D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.22D-07 DE=-1.23D-11 OVMax= 2.04D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91788399597 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91788399597 IErMin=11 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.300D-03 0.841D-04-0.611D-03-0.261D-02-0.833D-02 Coeff-Com: -0.182D-01 0.335D-03 0.111D+00 0.297D+00 0.621D+00 Coeff: -0.127D-04 0.300D-03 0.841D-04-0.611D-03-0.261D-02-0.833D-02 Coeff: -0.182D-01 0.335D-03 0.111D+00 0.297D+00 0.621D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=1.09D-07 DE=-1.23D-11 OVMax= 7.28D-07 SCF Done: E(RB+HF-LYP) = -1268.91788400 A.U. after 11 cycles Convg = 0.5308D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244966355962D+02 PE=-6.294366492438D+03 EE= 2.648406273623D+03 Leave Link 502 at Wed Jul 16 02:34:37 2008, MaxMem= 1009254400 cpu: 472.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4488 LenP2D= 18562. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:34:56 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:35:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:36:12 2008, MaxMem= 1009254400 cpu: 218.2 (Enter /share/apps//g03/l716.exe) Dipole =-8.89901386D+00-8.58164376D-01 7.18829655D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002604 -0.000024567 0.000158668 2 6 -0.000120173 -0.000036310 -0.000177149 3 6 0.000091142 0.000082908 0.000180153 4 6 0.000108236 -0.000006538 -0.000241018 5 6 0.000206824 -0.000012095 0.000137112 6 7 -0.000433962 0.000064812 -0.000469361 7 1 0.000005942 -0.000056969 0.000029944 8 1 -0.000074043 -0.000029950 0.000008542 9 1 -0.000011810 0.000029557 0.000061677 10 1 -0.000124300 -0.000030374 0.000215765 11 1 0.000000264 -0.000086451 -0.000214932 12 47 0.000748172 -0.000033956 0.000445868 13 47 0.000375983 0.000012853 -0.000366499 14 47 -0.000805640 0.000096622 0.000290680 15 47 -0.000716469 0.000360157 -0.000302816 16 47 0.000713999 -0.000339663 0.000251875 17 47 -0.000004442 -0.000122706 -0.000007807 18 47 0.000037673 0.000132671 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805640 RMS 0.000273284 Leave Link 716 at Wed Jul 16 02:36:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822416 RMS 0.000172996 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 Trust test= 1.05D+00 RLast= 1.00D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00174 0.00224 0.00287 0.00633 0.00954 Eigenvalues --- 0.01425 0.01897 0.01935 0.01964 0.01985 Eigenvalues --- 0.02031 0.02078 0.02125 0.02254 0.02748 Eigenvalues --- 0.03652 0.05216 0.05860 0.06718 0.07075 Eigenvalues --- 0.08632 0.08751 0.09371 0.09825 0.10383 Eigenvalues --- 0.13052 0.16003 0.16005 0.16017 0.16296 Eigenvalues --- 0.16978 0.22027 0.22666 0.23575 0.24355 Eigenvalues --- 0.25124 0.26691 0.34946 0.34984 0.35202 Eigenvalues --- 0.35369 0.35574 0.41223 0.42083 0.44557 Eigenvalues --- 0.45495 0.51385 0.555661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80639856D-05. Quartic linear search produced a step of -0.01281. Iteration 1 RMS(Cart)= 0.02033544 RMS(Int)= 0.00009987 Iteration 2 RMS(Cart)= 0.00019871 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65358 -0.00004 -0.00001 -0.00018 -0.00018 2.65339 R2 2.57215 0.00016 0.00000 -0.00008 -0.00008 2.57207 R3 2.05145 0.00006 -0.00001 -0.00023 -0.00024 2.05121 R4 2.66370 0.00012 -0.00001 -0.00040 -0.00042 2.66329 R5 2.05249 0.00003 0.00000 -0.00002 -0.00002 2.05247 R6 2.65684 0.00007 0.00000 0.00000 0.00000 2.65684 R7 2.05472 0.00002 0.00000 -0.00009 -0.00009 2.05463 R8 2.65605 0.00010 0.00000 0.00016 0.00016 2.65620 R9 2.05257 -0.00002 0.00000 -0.00029 -0.00030 2.05227 R10 2.57061 0.00013 -0.00001 -0.00039 -0.00039 2.57022 R11 2.05095 0.00010 0.00000 0.00009 0.00009 2.05104 R12 4.32979 -0.00033 -0.00001 -0.00102 -0.00102 4.32876 R13 5.25943 0.00030 -0.00005 0.00483 0.00479 5.26421 R14 5.04956 -0.00021 0.00005 -0.00160 -0.00155 5.04801 R15 5.82536 0.00003 0.00006 -0.00618 -0.00612 5.81924 R16 5.75356 -0.00065 0.00022 -0.02073 -0.02051 5.73306 R17 5.20164 0.00007 0.00006 -0.00300 -0.00295 5.19869 R18 5.32177 0.00082 0.00008 0.00003 0.00010 5.32187 R19 5.65500 0.00002 0.00006 -0.00473 -0.00466 5.65034 R20 5.17361 0.00000 0.00011 -0.00493 -0.00483 5.16877 R21 5.10013 0.00011 -0.00007 0.00395 0.00388 5.10401 A1 2.13240 0.00000 0.00001 0.00012 0.00013 2.13253 A2 2.12403 -0.00005 0.00000 0.00003 0.00003 2.12406 A3 2.02673 0.00005 -0.00001 -0.00015 -0.00016 2.02657 A4 2.07519 0.00001 -0.00001 -0.00019 -0.00019 2.07499 A5 2.08871 0.00005 0.00001 0.00024 0.00025 2.08896 A6 2.11928 -0.00006 0.00000 -0.00006 -0.00006 2.11923 A7 2.07488 0.00001 0.00000 0.00006 0.00006 2.07494 A8 2.10403 -0.00002 0.00000 -0.00026 -0.00026 2.10377 A9 2.10427 0.00001 0.00001 0.00019 0.00020 2.10446 A10 2.07572 0.00003 0.00001 0.00018 0.00019 2.07591 A11 2.13940 -0.00027 -0.00001 -0.00050 -0.00051 2.13889 A12 2.06806 0.00024 0.00000 0.00032 0.00032 2.06838 A13 2.13266 -0.00007 0.00000 -0.00044 -0.00045 2.13221 A14 2.10169 0.00024 0.00001 0.00106 0.00107 2.10275 A15 2.04884 -0.00017 0.00000 -0.00062 -0.00062 2.04822 A16 2.07549 0.00003 -0.00001 0.00025 0.00024 2.07572 A17 2.10585 0.00018 -0.00001 0.00116 0.00115 2.10700 A18 2.10175 -0.00021 0.00001 -0.00134 -0.00133 2.10041 A19 2.26900 -0.00027 0.00000 0.00029 0.00027 2.26928 A20 2.82777 0.00044 -0.00004 0.00422 0.00416 2.83192 A21 1.84866 0.00039 -0.00007 0.00488 0.00479 1.85345 A22 2.16297 -0.00012 0.00006 -0.00456 -0.00450 2.15846 A23 2.20856 0.00021 -0.00003 0.00334 0.00331 2.21186 A24 2.43249 0.00008 -0.00008 0.00210 0.00200 2.43449 A25 1.92812 0.00017 -0.00002 0.00314 0.00315 1.93126 A26 2.63415 -0.00001 -0.00002 0.00205 0.00200 2.63614 A27 2.66363 0.00006 0.00003 -0.00273 -0.00273 2.66090 A28 2.35380 -0.00009 0.00008 -0.00338 -0.00334 2.35046 A29 2.88532 -0.00001 0.00006 -0.00034 -0.00033 2.88500 D1 0.00766 -0.00004 0.00000 0.00060 0.00060 0.00826 D2 -3.13801 -0.00002 0.00000 0.00015 0.00015 -3.13786 D3 -3.12633 -0.00002 -0.00001 -0.00020 -0.00022 -3.12655 D4 0.01119 -0.00001 -0.00001 -0.00065 -0.00067 0.01052 D5 -0.00595 0.00004 0.00001 -0.00080 -0.00080 -0.00675 D6 -3.13220 -0.00001 0.00007 -0.00558 -0.00551 -3.13771 D7 3.12844 0.00002 0.00002 -0.00004 -0.00002 3.12842 D8 0.00219 -0.00003 0.00008 -0.00482 -0.00474 -0.00254 D9 -0.00243 0.00001 0.00000 0.00122 0.00122 -0.00121 D10 3.13800 0.00004 0.00001 -0.00089 -0.00089 3.13712 D11 -3.13988 0.00000 0.00000 0.00168 0.00168 -3.13820 D12 0.00056 0.00003 0.00000 -0.00043 -0.00043 0.00013 D13 -0.00404 0.00001 -0.00001 -0.00278 -0.00278 -0.00683 D14 3.14050 0.00002 0.00004 -0.00272 -0.00268 3.13782 D15 3.13870 -0.00002 -0.00001 -0.00066 -0.00067 3.13803 D16 0.00007 -0.00001 0.00004 -0.00060 -0.00057 -0.00050 D17 0.00595 -0.00001 0.00001 0.00267 0.00268 0.00863 D18 -3.13266 0.00003 0.00005 -0.00021 -0.00017 -3.13283 D19 -3.13847 -0.00002 -0.00003 0.00261 0.00258 -3.13589 D20 0.00610 0.00002 0.00000 -0.00027 -0.00027 0.00583 D21 -0.00098 -0.00001 -0.00001 -0.00086 -0.00087 -0.00185 D22 3.12530 0.00004 -0.00008 0.00393 0.00385 3.12915 D23 3.13773 -0.00005 -0.00004 0.00194 0.00189 3.13962 D24 -0.01918 0.00000 -0.00011 0.00672 0.00661 -0.01257 D25 0.40196 -0.00008 -0.00014 -0.01136 -0.01151 0.39045 D26 -2.88832 0.00001 0.00049 -0.03323 -0.03276 -2.92108 D27 -2.66385 -0.00013 -0.00001 -0.02021 -0.02020 -2.68405 D28 -2.72405 -0.00014 -0.00007 -0.01623 -0.01631 -2.74036 D29 0.26885 -0.00004 0.00055 -0.03810 -0.03756 0.23130 D30 0.49332 -0.00018 0.00006 -0.02507 -0.02500 0.46833 D31 0.70260 -0.00014 -0.00011 -0.00102 -0.00115 0.70145 D32 -0.36963 -0.00020 -0.00012 -0.00331 -0.00349 -0.37312 D33 -2.36904 -0.00017 0.00001 -0.00942 -0.00937 -2.37841 D34 2.84191 -0.00023 0.00001 -0.01171 -0.01171 2.83021 D35 2.10509 0.00020 -0.00012 0.00959 0.00948 2.11458 D36 -1.24024 -0.00011 0.00018 -0.01223 -0.01202 -1.25226 D37 -0.63248 -0.00025 -0.00061 0.00893 0.00833 -0.62416 D38 0.24586 -0.00008 -0.00069 0.02031 0.01960 0.26546 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.070703 0.001800 NO RMS Displacement 0.020402 0.001200 NO Predicted change in Energy=-1.910584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:36:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936622 0.196199 -0.282721 2 6 0 0.888055 0.337418 1.113430 3 6 0 2.047998 0.755193 1.796270 4 6 0 3.215044 1.015033 1.056575 5 6 0 3.189104 0.841720 -0.338061 6 7 0 2.069134 0.440266 -0.997134 7 1 0 2.039239 0.877352 2.876614 8 1 0 0.066809 -0.109299 -0.855705 9 1 0 -0.036686 0.128511 1.643398 10 1 0 4.140353 1.342891 1.521054 11 1 0 4.078027 1.027345 -0.932511 12 47 0 2.090037 0.201183 -3.275210 13 47 0 -0.012576 0.257402 -5.101680 14 47 0 2.926087 -0.019803 -5.802659 15 47 0 5.005628 -0.420673 -4.046818 16 47 0 7.189031 -1.937903 -3.118473 17 47 0 6.881325 0.494277 -1.905578 18 47 0 6.945495 2.593411 -0.207191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.422773 1.409352 0.000000 4 C 2.766841 2.424309 1.405938 0.000000 5 C 2.343808 2.766943 2.421772 1.405602 0.000000 6 N 1.361080 2.420745 2.811180 2.420989 1.360102 7 H 3.414840 2.173838 1.087265 2.171179 3.414322 8 H 1.085456 2.179792 3.421319 3.851275 3.304712 9 H 2.159130 1.086118 2.182202 3.421115 3.852346 10 H 3.851285 3.428495 2.190681 1.086015 2.147639 11 H 3.313828 3.851986 3.411939 2.168260 1.085362 12 Ag 3.207083 4.552306 5.101823 4.548885 3.200794 13 Ag 4.911933 6.280536 7.216333 6.993971 5.769251 14 Ag 5.871486 7.218966 7.688653 6.942872 5.538343 15 Ag 5.577255 6.645094 6.653715 5.595718 4.318365 16 Ag 7.189471 7.923912 7.605109 6.476374 5.608601 17 Ag 6.169441 6.712548 6.093669 4.742062 4.026204 18 Ag 6.469844 6.597433 5.601641 4.243188 4.146808 6 7 8 9 10 6 N 0.000000 7 H 3.898444 0.000000 8 H 2.081184 4.335224 0.000000 9 H 3.391766 2.528053 2.512525 0.000000 10 H 3.383187 2.543413 4.934734 4.351705 0.000000 11 H 2.093917 4.323030 4.169859 4.937010 2.474558 12 Ag 2.290683 6.189082 3.169204 5.359192 5.339611 13 Ag 4.605893 8.261202 4.262519 6.746352 7.892130 14 Ag 4.902969 8.770472 5.714528 8.015222 7.547725 15 Ag 4.320277 7.643184 5.888301 7.622670 5.904242 16 Ag 6.030681 8.389701 7.693500 8.896991 6.448508 17 Ag 4.897486 6.816297 6.921283 7.783822 4.469327 18 Ag 5.388779 6.043679 7.418998 7.632251 3.524124 11 12 13 14 15 11 H 0.000000 12 Ag 3.181649 0.000000 13 Ag 5.891334 2.785702 0.000000 14 Ag 5.112908 2.671294 3.033802 0.000000 15 Ag 3.557543 3.079408 5.172513 2.751030 0.000000 16 Ag 4.821771 5.531726 7.785603 5.390423 2.816213 17 Ag 3.014880 4.991817 7.602437 5.576328 2.990031 18 Ag 3.346793 6.221814 8.822001 7.368432 5.252668 16 17 18 16 Ag 0.000000 17 Ag 2.735196 0.000000 18 Ag 5.391445 2.700925 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1446395 0.0688418 0.0533047 Leave Link 202 at Wed Jul 16 02:36:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1752.5572831595 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:36:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4486 LenP2D= 18559. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:37:12 2008, MaxMem= 1009254400 cpu: 20.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:37:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10238.9993286551 Leave Link 401 at Wed Jul 16 02:37:43 2008, MaxMem= 1009254400 cpu: 37.9 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91736153840 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91736153840 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-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= 0.054 Goal= None Shift= 0.000 GapD= 0.054 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.71D-04 MaxDP=5.05D-03 OVMax= 8.28D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91761981998 Delta-E= -0.000258281576 Rises=F Damp=T DIIS: error= 6.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91761981998 IErMin= 2 ErrMin= 6.86D-04 ErrMax= 6.86D-04 EMaxC= 1.00D-01 BMatC= 5.58D-05 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.86D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=3.09D-03 DE=-2.58D-04 OVMax= 2.76D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91790609050 Delta-E= -0.000286270521 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91790609050 IErMin= 3 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 5.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D+00 0.118D+01 0.465D+00 Coeff: -0.647D+00 0.118D+01 0.465D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=7.05D-04 DE=-2.86D-04 OVMax= 2.65D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91791158010 Delta-E= -0.000005489604 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91791158010 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D+00 0.341D+00 0.294D+00 0.554D+00 Coeff: -0.189D+00 0.341D+00 0.294D+00 0.554D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=2.07D-04 DE=-5.49D-06 OVMax= 5.80D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91791227980 Delta-E= -0.000000699699 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91791227980 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.425D-01 0.119D+00 0.286D+00 0.577D+00 Coeff: -0.244D-01 0.425D-01 0.119D+00 0.286D+00 0.577D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.16D-05 DE=-7.00D-07 OVMax= 1.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91791233993 Delta-E= -0.000000060129 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91791233993 IErMin= 6 ErrMin= 9.32D-06 ErrMax= 9.32D-06 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-02-0.886D-02 0.435D-01 0.118D+00 0.351D+00 0.493D+00 Coeff: 0.431D-02-0.886D-02 0.435D-01 0.118D+00 0.351D+00 0.493D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=2.92D-05 DE=-6.01D-08 OVMax= 3.51D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91791234805 Delta-E= -0.000000008120 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91791234805 IErMin= 7 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 7.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.144D-01 0.177D-03 0.115D-01 0.872D-01 0.297D+00 Coeff-Com: 0.611D+00 Coeff: 0.776D-02-0.144D-01 0.177D-03 0.115D-01 0.872D-01 0.297D+00 Coeff: 0.611D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=9.39D-06 DE=-8.12D-09 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91791234922 Delta-E= -0.000000001167 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91791234922 IErMin= 8 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-02-0.821D-02-0.238D-02 0.294D-03 0.304D-01 0.149D+00 Coeff-Com: 0.381D+00 0.445D+00 Coeff: 0.445D-02-0.821D-02-0.238D-02 0.294D-03 0.304D-01 0.149D+00 Coeff: 0.381D+00 0.445D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.98D-06 DE=-1.17D-09 OVMax= 1.01D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91791234944 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91791234944 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.207D-02-0.854D-03-0.134D-02 0.331D-02 0.324D-01 Coeff-Com: 0.105D+00 0.214D+00 0.648D+00 Coeff: 0.113D-02-0.207D-02-0.854D-03-0.134D-02 0.331D-02 0.324D-01 Coeff: 0.105D+00 0.214D+00 0.648D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=7.38D-07 DE=-2.18D-10 OVMax= 3.86D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91791234941 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91791234944 IErMin=10 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.341D-03 0.635D-04-0.713D-03-0.345D-02-0.102D-01 Coeff-Com: -0.140D-01 0.374D-01 0.288D+00 0.703D+00 Coeff: -0.181D-03 0.341D-03 0.635D-04-0.713D-03-0.345D-02-0.102D-01 Coeff: -0.140D-01 0.374D-01 0.288D+00 0.703D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=4.36D-07 DE= 2.68D-11 OVMax= 1.49D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91791234942 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1268.91791234944 IErMin=11 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 7.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.462D-03 0.146D-03-0.249D-03-0.265D-02-0.104D-01 Coeff-Com: -0.209D-01-0.949D-03 0.996D-01 0.392D+00 0.543D+00 Coeff: -0.249D-03 0.462D-03 0.146D-03-0.249D-03-0.265D-02-0.104D-01 Coeff: -0.209D-01-0.949D-03 0.996D-01 0.392D+00 0.543D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=1.40D-07 DE=-1.09D-11 OVMax= 6.26D-07 SCF Done: E(RB+HF-LYP) = -1268.91791235 A.U. after 11 cycles Convg = 0.5178D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244973570478D+02 PE=-6.294384350984D+03 EE= 2.648411798427D+03 Leave Link 502 at Wed Jul 16 02:39:53 2008, MaxMem= 1009254400 cpu: 473.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4486 LenP2D= 18559. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:40:11 2008, MaxMem= 1009254400 cpu: 31.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:40:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:41:28 2008, MaxMem= 1009254400 cpu: 218.5 (Enter /share/apps//g03/l716.exe) Dipole =-8.92145371D+00-8.74181049D-01 7.20616799D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026978 -0.000088478 0.000104680 2 6 -0.000213980 -0.000067986 -0.000210849 3 6 0.000149963 0.000301133 0.000208566 4 6 0.000216422 -0.000169773 -0.000246199 5 6 0.000262268 0.000217388 0.000205776 6 7 -0.000500911 -0.000164693 -0.000578642 7 1 0.000052255 -0.000066915 0.000061403 8 1 -0.000154595 -0.000044614 -0.000035092 9 1 -0.000014716 0.000004158 0.000044396 10 1 -0.000042489 0.000011539 0.000228947 11 1 -0.000007662 -0.000045162 -0.000128558 12 47 0.000706491 0.000063011 0.000420238 13 47 0.000281117 0.000014167 -0.000307344 14 47 -0.000834394 0.000085378 0.000164099 15 47 -0.000631280 0.000350204 -0.000270887 16 47 0.000777352 -0.000511406 0.000187473 17 47 -0.000021317 0.000153530 0.000248495 18 47 0.000002453 -0.000041480 -0.000096502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834394 RMS 0.000287647 Leave Link 716 at Wed Jul 16 02:41:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000881879 RMS 0.000166462 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 Trust test= 1.48D+00 RLast= 7.52D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00139 0.00209 0.00304 0.00650 0.00946 Eigenvalues --- 0.01427 0.01858 0.01934 0.01961 0.01994 Eigenvalues --- 0.02030 0.02082 0.02149 0.02305 0.02764 Eigenvalues --- 0.03550 0.04335 0.05903 0.06730 0.07063 Eigenvalues --- 0.08202 0.08992 0.09397 0.09734 0.10370 Eigenvalues --- 0.12860 0.16004 0.16006 0.16018 0.16231 Eigenvalues --- 0.16443 0.22026 0.22645 0.23184 0.24096 Eigenvalues --- 0.25120 0.26872 0.34942 0.34981 0.35200 Eigenvalues --- 0.35365 0.35586 0.41236 0.42123 0.44569 Eigenvalues --- 0.45512 0.51330 0.562181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.83241419D-05. Quartic linear search produced a step of 0.94910. Iteration 1 RMS(Cart)= 0.02455421 RMS(Int)= 0.00029524 Iteration 2 RMS(Cart)= 0.00044781 RMS(Int)= 0.00009179 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00009179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 0.00004 -0.00017 0.00015 -0.00002 2.65337 R2 2.57207 0.00018 -0.00008 0.00027 0.00020 2.57227 R3 2.05121 0.00016 -0.00022 0.00039 0.00017 2.05138 R4 2.66329 0.00037 -0.00039 0.00079 0.00039 2.66368 R5 2.05247 0.00003 -0.00002 0.00007 0.00005 2.05252 R6 2.65684 0.00007 0.00000 0.00012 0.00011 2.65695 R7 2.05463 0.00005 -0.00008 0.00013 0.00005 2.05468 R8 2.65620 0.00004 0.00015 0.00011 0.00026 2.65646 R9 2.05227 0.00006 -0.00028 0.00015 -0.00013 2.05214 R10 2.57022 0.00038 -0.00037 0.00057 0.00020 2.57042 R11 2.05104 0.00006 0.00009 0.00011 0.00019 2.05123 R12 4.32876 -0.00036 -0.00097 -0.00410 -0.00508 4.32369 R13 5.26421 0.00028 0.00454 0.00696 0.01153 5.27574 R14 5.04801 -0.00019 -0.00147 -0.00491 -0.00637 5.04164 R15 5.81924 -0.00005 -0.00581 -0.00518 -0.01096 5.80827 R16 5.73306 -0.00053 -0.01946 -0.01956 -0.03906 5.69399 R17 5.19869 0.00023 -0.00280 0.00239 -0.00042 5.19827 R18 5.32187 0.00088 0.00010 0.00905 0.00914 5.33101 R19 5.65034 0.00005 -0.00442 -0.00052 -0.00491 5.64543 R20 5.16877 0.00016 -0.00459 -0.00369 -0.00830 5.16048 R21 5.10401 -0.00009 0.00368 0.00190 0.00558 5.10959 A1 2.13253 -0.00011 0.00013 -0.00060 -0.00047 2.13207 A2 2.12406 0.00000 0.00003 0.00007 0.00009 2.12416 A3 2.02657 0.00011 -0.00015 0.00052 0.00037 2.02694 A4 2.07499 0.00006 -0.00018 0.00027 0.00009 2.07508 A5 2.08896 0.00000 0.00024 0.00003 0.00027 2.08922 A6 2.11923 -0.00006 -0.00005 -0.00030 -0.00036 2.11887 A7 2.07494 0.00003 0.00006 0.00014 0.00020 2.07514 A8 2.10377 0.00002 -0.00025 0.00010 -0.00015 2.10362 A9 2.10446 -0.00004 0.00019 -0.00023 -0.00005 2.10442 A10 2.07591 -0.00004 0.00018 -0.00030 -0.00012 2.07580 A11 2.13889 -0.00021 -0.00048 -0.00104 -0.00152 2.13737 A12 2.06838 0.00025 0.00030 0.00135 0.00164 2.07002 A13 2.13221 0.00002 -0.00042 0.00011 -0.00031 2.13190 A14 2.10275 0.00011 0.00102 0.00079 0.00180 2.10456 A15 2.04822 -0.00014 -0.00059 -0.00090 -0.00149 2.04673 A16 2.07572 0.00004 0.00022 0.00039 0.00061 2.07634 A17 2.10700 0.00027 0.00109 0.00152 0.00260 2.10960 A18 2.10041 -0.00031 -0.00127 -0.00190 -0.00317 2.09724 A19 2.26928 -0.00017 0.00026 -0.00242 -0.00230 2.26698 A20 2.83192 0.00031 0.00395 0.00574 0.00941 2.84133 A21 1.85345 0.00023 0.00455 0.00611 0.01057 1.86402 A22 2.15846 -0.00007 -0.00428 -0.00292 -0.00721 2.15125 A23 2.21186 0.00012 0.00314 0.00384 0.00701 2.21888 A24 2.43449 0.00013 0.00190 0.01561 0.01736 2.45185 A25 1.93126 0.00002 0.00299 0.00022 0.00336 1.93463 A26 2.63614 0.00004 0.00189 0.00086 0.00226 2.63840 A27 2.66090 0.00000 -0.00259 -0.00144 -0.00399 2.65691 A28 2.35046 -0.00011 -0.00317 -0.00093 -0.00421 2.34625 A29 2.88500 0.00001 -0.00031 -0.00094 -0.00137 2.88363 D1 0.00826 -0.00004 0.00057 -0.00066 -0.00010 0.00817 D2 -3.13786 -0.00002 0.00014 -0.00052 -0.00037 -3.13823 D3 -3.12655 0.00000 -0.00021 0.00081 0.00059 -3.12595 D4 0.01052 0.00001 -0.00063 0.00095 0.00031 0.01084 D5 -0.00675 0.00004 -0.00075 0.00018 -0.00057 -0.00732 D6 -3.13771 0.00004 -0.00523 -0.00177 -0.00702 3.13846 D7 3.12842 0.00000 -0.00002 -0.00121 -0.00123 3.12719 D8 -0.00254 0.00000 -0.00450 -0.00316 -0.00767 -0.01021 D9 -0.00121 -0.00001 0.00116 -0.00087 0.00030 -0.00091 D10 3.13712 0.00005 -0.00084 0.00186 0.00102 3.13814 D11 -3.13820 -0.00003 0.00160 -0.00102 0.00058 -3.13762 D12 0.00013 0.00004 -0.00041 0.00171 0.00131 0.00144 D13 -0.00683 0.00007 -0.00264 0.00279 0.00015 -0.00668 D14 3.13782 0.00003 -0.00254 -0.00133 -0.00387 3.13395 D15 3.13803 0.00000 -0.00064 0.00006 -0.00058 3.13745 D16 -0.00050 -0.00004 -0.00054 -0.00406 -0.00460 -0.00510 D17 0.00863 -0.00007 0.00254 -0.00338 -0.00084 0.00779 D18 -3.13283 -0.00002 -0.00016 -0.00393 -0.00410 -3.13693 D19 -3.13589 -0.00003 0.00245 0.00057 0.00302 -3.13288 D20 0.00583 0.00002 -0.00025 0.00002 -0.00024 0.00559 D21 -0.00185 0.00002 -0.00083 0.00187 0.00105 -0.00080 D22 3.12915 0.00002 0.00365 0.00384 0.00748 3.13663 D23 3.13962 -0.00003 0.00179 0.00241 0.00420 -3.13936 D24 -0.01257 -0.00003 0.00627 0.00437 0.01064 -0.00193 D25 0.39045 -0.00005 -0.01092 0.01009 -0.00090 0.38956 D26 -2.92108 -0.00004 -0.03109 -0.02832 -0.05954 -2.98062 D27 -2.68405 0.00000 -0.01917 -0.00296 -0.02194 -2.70599 D28 -2.74036 -0.00005 -0.01548 0.00810 -0.00744 -2.74780 D29 0.23130 -0.00004 -0.03565 -0.03031 -0.06608 0.16521 D30 0.46833 0.00000 -0.02372 -0.00495 -0.02849 0.43984 D31 0.70145 -0.00013 -0.00109 0.00032 -0.00103 0.70042 D32 -0.37312 -0.00006 -0.00331 0.00560 0.00197 -0.37115 D33 -2.37841 -0.00008 -0.00889 -0.01168 -0.02052 -2.39893 D34 2.83021 -0.00001 -0.01111 -0.00640 -0.01752 2.81269 D35 2.11458 0.00019 0.00900 0.03579 0.04483 2.15941 D36 -1.25226 0.00004 -0.01141 0.00139 -0.00986 -1.26212 D37 -0.62416 -0.00004 0.00790 0.01792 0.02580 -0.59835 D38 0.26546 -0.00012 0.01860 0.01849 0.03707 0.30253 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.093725 0.001800 NO RMS Displacement 0.024667 0.001200 NO Predicted change in Energy=-2.844252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:41:49 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926239 0.212409 -0.279835 2 6 0 0.876580 0.358139 1.115802 3 6 0 2.041969 0.757582 1.800764 4 6 0 3.215375 0.995627 1.063690 5 6 0 3.190067 0.819658 -0.330763 6 7 0 2.064997 0.435162 -0.991477 7 1 0 2.032585 0.881746 2.880901 8 1 0 0.052560 -0.078956 -0.854467 9 1 0 -0.052954 0.167024 1.644150 10 1 0 4.143167 1.311967 1.531032 11 1 0 4.081702 0.991802 -0.925394 12 47 0 2.097834 0.178566 -3.264803 13 47 0 -0.000632 0.247851 -5.104855 14 47 0 2.919492 -0.027909 -5.794638 15 47 0 5.007818 -0.425128 -4.048771 16 47 0 7.238628 -1.905689 -3.160100 17 47 0 6.895215 0.507690 -1.929260 18 47 0 6.928083 2.592981 -0.208374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404103 0.000000 3 C 2.423007 1.409559 0.000000 4 C 2.767424 2.424679 1.405997 0.000000 5 C 2.344411 2.767268 2.421857 1.405740 0.000000 6 N 1.361184 2.420515 2.810889 2.420992 1.360207 7 H 3.415006 2.173956 1.087290 2.171224 3.414440 8 H 1.085546 2.179913 3.421665 3.851941 3.305408 9 H 2.159305 1.086145 2.182198 3.421329 3.852713 10 H 3.851869 3.428234 2.189779 1.085945 2.148732 11 H 3.313781 3.852378 3.412816 2.169561 1.085464 12 Ag 3.206839 4.551198 5.098858 4.544485 3.195710 13 Ag 4.913366 6.283171 7.219392 6.996629 5.770570 14 Ag 5.868889 7.216418 7.686168 6.940593 5.535838 15 Ag 5.592013 6.659838 6.664242 5.600772 4.321723 16 Ag 7.254551 7.992741 7.662144 6.514952 5.641233 17 Ag 6.199715 6.746756 6.126134 4.768338 4.047299 18 Ag 6.457117 6.585488 5.592803 4.237203 4.139133 6 7 8 9 10 6 N 0.000000 7 H 3.898179 0.000000 8 H 2.081584 4.335484 0.000000 9 H 3.391776 2.527816 2.512912 0.000000 10 H 3.383878 2.542005 4.935416 4.350991 0.000000 11 H 2.093159 4.324219 4.169597 4.937428 2.477966 12 Ag 2.287997 6.186146 3.171621 5.359463 5.335543 13 Ag 4.606711 8.264871 4.263265 6.749692 7.895468 14 Ag 4.900505 8.768070 5.712021 8.013051 7.547058 15 Ag 4.329819 7.653775 5.905759 7.640118 5.907565 16 Ag 6.078566 8.447862 7.764822 8.974638 6.476257 17 Ag 4.920945 6.850017 6.951349 7.820636 4.493801 18 Ag 5.377643 6.036377 7.404694 7.619186 3.524527 11 12 13 14 15 11 H 0.000000 12 Ag 3.173314 0.000000 13 Ag 5.889551 2.791801 0.000000 14 Ag 5.108823 2.667924 3.013132 0.000000 15 Ag 3.552585 3.073606 5.162633 2.750807 0.000000 16 Ag 4.832757 5.548229 7.799147 5.396460 2.821048 17 Ag 3.026212 4.990677 7.596356 5.570851 2.987431 18 Ag 3.343617 6.205035 8.802400 7.358275 5.248338 16 17 18 16 Ag 0.000000 17 Ag 2.730806 0.000000 18 Ag 5.389541 2.703880 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1441962 0.0690974 0.0532078 Leave Link 202 at Wed Jul 16 02:42:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1752.4275487794 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:42:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4483 LenP2D= 18554. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:42:27 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:42:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10238.6241152550 Leave Link 401 at Wed Jul 16 02:42:58 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91731129823 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91731129823 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-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= 0.053 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.27D-04 MaxDP=5.38D-03 OVMax= 8.78D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91761126615 Delta-E= -0.000299967922 Rises=F Damp=T DIIS: error= 6.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91761126615 IErMin= 2 ErrMin= 6.87D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=3.26D-03 DE=-3.00D-04 OVMax= 3.61D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91794054418 Delta-E= -0.000329278031 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91794054418 IErMin= 3 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.671D+00 0.123D+01 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.670D+00 0.123D+01 0.441D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=1.05D-03 DE=-3.29D-04 OVMax= 3.20D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91795082632 Delta-E= -0.000010282140 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91795082632 IErMin= 4 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 5.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D+00 0.415D+00 0.264D+00 0.550D+00 Coeff: -0.229D+00 0.415D+00 0.264D+00 0.550D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=2.01D-04 DE=-1.03D-05 OVMax= 5.57D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91795163829 Delta-E= -0.000000811973 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91795163829 IErMin= 5 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.640D-01 0.104D+00 0.319D+00 0.549D+00 Coeff: -0.364D-01 0.640D-01 0.104D+00 0.319D+00 0.549D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=8.20D-05 DE=-8.12D-07 OVMax= 1.54D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91795175282 Delta-E= -0.000000114525 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91795175282 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-02-0.142D-01 0.362D-01 0.135D+00 0.343D+00 0.493D+00 Coeff: 0.705D-02-0.142D-01 0.362D-01 0.135D+00 0.343D+00 0.493D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=3.94D-05 DE=-1.15D-07 OVMax= 4.80D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91795177023 Delta-E= -0.000000017412 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91795177023 IErMin= 7 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.199D-01 0.317D-02 0.229D-01 0.968D-01 0.257D+00 Coeff-Com: 0.629D+00 Coeff: 0.107D-01-0.199D-01 0.317D-02 0.229D-01 0.968D-01 0.257D+00 Coeff: 0.629D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=9.80D-06 DE=-1.74D-08 OVMax= 2.97D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91795177166 Delta-E= -0.000000001427 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91795177166 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-02-0.916D-02-0.136D-02-0.280D-03 0.148D-01 0.809D-01 Coeff-Com: 0.369D+00 0.541D+00 Coeff: 0.496D-02-0.916D-02-0.136D-02-0.280D-03 0.148D-01 0.809D-01 Coeff: 0.369D+00 0.541D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=4.23D-06 DE=-1.43D-09 OVMax= 2.21D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91795177203 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91795177203 IErMin= 9 ErrMin= 2.85D-07 ErrMax= 2.85D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.184D-02-0.352D-03-0.189D-02-0.359D-02 0.315D-02 Coeff-Com: 0.859D-01 0.288D+00 0.629D+00 Coeff: 0.101D-02-0.184D-02-0.352D-03-0.189D-02-0.359D-02 0.315D-02 Coeff: 0.859D-01 0.288D+00 0.629D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=1.66D-06 DE=-3.71D-10 OVMax= 8.44D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91795177209 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91795177209 IErMin=10 ErrMin= 5.40D-08 ErrMax= 5.40D-08 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03 0.616D-03 0.202D-03-0.785D-03-0.472D-02-0.147D-01 Coeff-Com: -0.255D-01 0.687D-01 0.302D+00 0.675D+00 Coeff: -0.327D-03 0.616D-03 0.202D-03-0.785D-03-0.472D-02-0.147D-01 Coeff: -0.255D-01 0.687D-01 0.302D+00 0.675D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=6.51D-07 DE=-6.23D-11 OVMax= 2.95D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91795177206 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91795177209 IErMin=11 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 3.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.598D-03 0.163D-03-0.205D-03-0.243D-02-0.918D-02 Coeff-Com: -0.273D-01-0.190D-02 0.796D-01 0.319D+00 0.642D+00 Coeff: -0.321D-03 0.598D-03 0.163D-03-0.205D-03-0.243D-02-0.918D-02 Coeff: -0.273D-01-0.190D-02 0.796D-01 0.319D+00 0.642D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.48D-07 DE= 2.59D-11 OVMax= 1.09D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91795177207 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.24D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1268.91795177209 IErMin=12 ErrMin= 7.24D-09 ErrMax= 7.24D-09 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.196D-03 0.669D-04-0.795D-05-0.599D-03-0.272D-02 Coeff-Com: -0.948D-02-0.504D-02 0.145D-01 0.683D-01 0.266D+00 0.669D+00 Coeff: -0.106D-03 0.196D-03 0.669D-04-0.795D-05-0.599D-03-0.272D-02 Coeff: -0.948D-02-0.504D-02 0.145D-01 0.683D-01 0.266D+00 0.669D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=8.76D-08 DE=-9.09D-12 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -1268.91795177 A.U. after 12 cycles Convg = 0.2524D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244943126293D+02 PE=-6.294114775512D+03 EE= 2.648274962331D+03 Leave Link 502 at Wed Jul 16 02:45:15 2008, MaxMem= 1009254400 cpu: 501.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4483 LenP2D= 18554. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:45:34 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:45:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:46:50 2008, MaxMem= 1009254400 cpu: 214.7 (Enter /share/apps//g03/l716.exe) Dipole =-8.96254179D+00-8.72675350D-01 7.21910568D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043469 -0.000023247 0.000144460 2 6 -0.000131707 -0.000014515 -0.000098808 3 6 0.000063648 0.000078730 0.000074092 4 6 0.000029335 0.000021891 -0.000250615 5 6 0.000185866 0.000308114 0.000173885 6 7 -0.000546103 -0.000344150 -0.000517575 7 1 0.000039584 -0.000008843 0.000032729 8 1 -0.000067869 -0.000070421 -0.000009934 9 1 -0.000009930 0.000000098 0.000014406 10 1 0.000085148 -0.000054765 0.000088862 11 1 0.000052119 -0.000093357 0.000083122 12 47 0.000650337 0.000245835 0.000383716 13 47 0.000130965 0.000004088 -0.000209418 14 47 -0.000762208 0.000011244 -0.000082605 15 47 -0.000412801 0.000288573 -0.000196619 16 47 0.000708188 -0.000701174 -0.000001124 17 47 -0.000085161 0.000538631 0.000581130 18 47 0.000027121 -0.000186731 -0.000209706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762208 RMS 0.000282308 Leave Link 716 at Wed Jul 16 02:47:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000754477 RMS 0.000150099 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Trust test= 1.39D+00 RLast= 1.31D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00130 0.00216 0.00307 0.00642 0.01017 Eigenvalues --- 0.01404 0.01832 0.01932 0.01962 0.01991 Eigenvalues --- 0.02034 0.02082 0.02160 0.02284 0.02780 Eigenvalues --- 0.03249 0.03829 0.05943 0.06730 0.07046 Eigenvalues --- 0.07938 0.09099 0.09372 0.09744 0.10061 Eigenvalues --- 0.12564 0.15999 0.16005 0.16018 0.16163 Eigenvalues --- 0.16738 0.22029 0.22559 0.23048 0.24106 Eigenvalues --- 0.25165 0.26813 0.34950 0.34986 0.35200 Eigenvalues --- 0.35390 0.35562 0.41291 0.42090 0.44562 Eigenvalues --- 0.45713 0.51289 0.554671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56246675D-05. Quartic linear search produced a step of 0.65831. Iteration 1 RMS(Cart)= 0.02084997 RMS(Int)= 0.00025364 Iteration 2 RMS(Cart)= 0.00027426 RMS(Int)= 0.00011150 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65337 0.00002 -0.00001 -0.00001 -0.00002 2.65335 R2 2.57227 0.00010 0.00013 0.00012 0.00025 2.57252 R3 2.05138 0.00008 0.00011 0.00009 0.00020 2.05159 R4 2.66368 0.00018 0.00026 0.00015 0.00040 2.66408 R5 2.05252 0.00002 0.00003 0.00002 0.00006 2.05257 R6 2.65695 0.00004 0.00007 0.00005 0.00012 2.65707 R7 2.05468 0.00003 0.00003 0.00004 0.00007 2.05475 R8 2.65646 -0.00016 0.00017 -0.00031 -0.00014 2.65632 R9 2.05214 0.00009 -0.00009 0.00014 0.00005 2.05219 R10 2.57042 0.00036 0.00013 0.00046 0.00059 2.57101 R11 2.05123 -0.00002 0.00013 -0.00005 0.00008 2.05131 R12 4.32369 -0.00029 -0.00334 -0.00273 -0.00607 4.31762 R13 5.27574 0.00025 0.00759 0.00373 0.01132 5.28706 R14 5.04164 -0.00006 -0.00419 -0.00187 -0.00610 5.03555 R15 5.80827 -0.00007 -0.00722 -0.00179 -0.00895 5.79932 R16 5.69399 -0.00035 -0.02571 -0.00600 -0.03174 5.66226 R17 5.19827 0.00038 -0.00028 0.00456 0.00428 5.20255 R18 5.33101 0.00075 0.00601 0.01041 0.01639 5.34740 R19 5.64543 0.00013 -0.00323 0.00266 -0.00058 5.64485 R20 5.16048 0.00041 -0.00546 0.00322 -0.00221 5.15827 R21 5.10959 -0.00028 0.00368 -0.00184 0.00183 5.11142 A1 2.13207 -0.00003 -0.00031 0.00005 -0.00026 2.13181 A2 2.12416 -0.00002 0.00006 -0.00011 -0.00005 2.12411 A3 2.02694 0.00005 0.00024 0.00006 0.00031 2.02725 A4 2.07508 0.00002 0.00006 -0.00002 0.00004 2.07512 A5 2.08922 0.00000 0.00018 0.00008 0.00025 2.08948 A6 2.11887 -0.00002 -0.00024 -0.00006 -0.00029 2.11858 A7 2.07514 0.00002 0.00013 0.00003 0.00016 2.07530 A8 2.10362 0.00002 -0.00010 0.00011 0.00001 2.10363 A9 2.10442 -0.00005 -0.00003 -0.00014 -0.00017 2.10425 A10 2.07580 0.00000 -0.00008 0.00001 -0.00006 2.07573 A11 2.13737 -0.00004 -0.00100 -0.00025 -0.00126 2.13611 A12 2.07002 0.00005 0.00108 0.00024 0.00132 2.07134 A13 2.13190 0.00004 -0.00021 0.00009 -0.00012 2.13178 A14 2.10456 -0.00010 0.00119 -0.00030 0.00088 2.10544 A15 2.04673 0.00005 -0.00098 0.00022 -0.00077 2.04596 A16 2.07634 -0.00005 0.00040 -0.00016 0.00024 2.07657 A17 2.10960 0.00028 0.00171 0.00103 0.00273 2.11234 A18 2.09724 -0.00023 -0.00209 -0.00087 -0.00297 2.09427 A19 2.26698 -0.00020 -0.00151 -0.00170 -0.00331 2.26367 A20 2.84133 0.00032 0.00619 0.00363 0.00958 2.85091 A21 1.86402 0.00022 0.00696 0.00170 0.00853 1.87256 A22 2.15125 -0.00002 -0.00475 0.00004 -0.00473 2.14652 A23 2.21888 0.00003 0.00462 0.00130 0.00596 2.22483 A24 2.45185 0.00013 0.01143 0.00713 0.01837 2.47022 A25 1.93463 -0.00003 0.00221 -0.00231 0.00011 1.93473 A26 2.63840 -0.00001 0.00149 -0.00022 0.00059 2.63899 A27 2.65691 0.00000 -0.00262 0.00027 -0.00219 2.65472 A28 2.34625 0.00000 -0.00277 0.00125 -0.00159 2.34466 A29 2.88363 -0.00003 -0.00090 0.00068 -0.00030 2.88333 D1 0.00817 -0.00003 -0.00006 -0.00042 -0.00048 0.00768 D2 -3.13823 -0.00001 -0.00025 -0.00032 -0.00057 -3.13880 D3 -3.12595 -0.00002 0.00039 -0.00086 -0.00047 -3.12642 D4 0.01084 0.00000 0.00021 -0.00076 -0.00055 0.01029 D5 -0.00732 0.00003 -0.00038 0.00011 -0.00026 -0.00758 D6 3.13846 0.00007 -0.00462 0.00204 -0.00259 3.13588 D7 3.12719 0.00002 -0.00081 0.00053 -0.00028 3.12691 D8 -0.01021 0.00005 -0.00505 0.00245 -0.00260 -0.01282 D9 -0.00091 0.00000 0.00020 0.00095 0.00114 0.00023 D10 3.13814 0.00003 0.00067 -0.00011 0.00056 3.13871 D11 -3.13762 -0.00002 0.00038 0.00085 0.00123 -3.13639 D12 0.00144 0.00002 0.00086 -0.00021 0.00065 0.00209 D13 -0.00668 0.00003 0.00010 -0.00117 -0.00108 -0.00776 D14 3.13395 0.00006 -0.00255 0.00088 -0.00167 3.13228 D15 3.13745 0.00000 -0.00038 -0.00011 -0.00050 3.13695 D16 -0.00510 0.00003 -0.00303 0.00194 -0.00109 -0.00620 D17 0.00779 -0.00004 -0.00055 0.00090 0.00034 0.00813 D18 -3.13693 0.00003 -0.00270 0.00164 -0.00107 -3.13800 D19 -3.13288 -0.00006 0.00199 -0.00107 0.00091 -3.13196 D20 0.00559 0.00001 -0.00016 -0.00034 -0.00050 0.00509 D21 -0.00080 0.00000 0.00069 -0.00035 0.00034 -0.00047 D22 3.13663 -0.00003 0.00492 -0.00227 0.00265 3.13928 D23 -3.13936 -0.00006 0.00277 -0.00107 0.00170 -3.13767 D24 -0.00193 -0.00010 0.00700 -0.00298 0.00401 0.00208 D25 0.38956 -0.00006 -0.00059 -0.00182 -0.00248 0.38707 D26 -2.98062 -0.00003 -0.03920 0.00177 -0.03757 -3.01818 D27 -2.70599 0.00006 -0.01445 -0.00292 -0.01715 -2.72315 D28 -2.74780 -0.00003 -0.00490 0.00014 -0.00484 -2.75264 D29 0.16521 0.00000 -0.04350 0.00372 -0.03992 0.12529 D30 0.43984 0.00009 -0.01875 -0.00097 -0.01951 0.42033 D31 0.70042 -0.00009 -0.00068 -0.00536 -0.00645 0.69397 D32 -0.37115 -0.00004 0.00130 -0.00020 0.00085 -0.37030 D33 -2.39893 0.00002 -0.01351 -0.00632 -0.01992 -2.41885 D34 2.81269 0.00008 -0.01153 -0.00115 -0.01262 2.80007 D35 2.15941 0.00017 0.02951 0.01772 0.04721 2.20661 D36 -1.26212 0.00010 -0.00649 0.01134 0.00501 -1.25712 D37 -0.59835 -0.00003 0.01699 0.00043 0.01735 -0.58100 D38 0.30253 -0.00017 0.02440 -0.00597 0.01847 0.32100 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.092925 0.001800 NO RMS Displacement 0.020932 0.001200 NO Predicted change in Energy=-2.055390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:47:11 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918528 0.224472 -0.278108 2 6 0 0.867569 0.375357 1.116921 3 6 0 2.036893 0.760880 1.803590 4 6 0 3.215076 0.981715 1.068655 5 6 0 3.190840 0.801728 -0.325230 6 7 0 2.062104 0.429786 -0.987522 7 1 0 2.026757 0.888120 2.883398 8 1 0 0.042258 -0.057059 -0.853895 9 1 0 -0.065702 0.198957 1.643860 10 1 0 4.144946 1.288218 1.538478 11 1 0 4.085301 0.961404 -0.919174 12 47 0 2.104633 0.162606 -3.256233 13 47 0 0.006257 0.244347 -5.104958 14 47 0 2.909771 -0.039669 -5.788315 15 47 0 5.009084 -0.430024 -4.050528 16 47 0 7.287802 -1.875910 -3.199533 17 47 0 6.902130 0.516134 -1.942432 18 47 0 6.914478 2.589460 -0.205373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.423209 1.409773 0.000000 4 C 2.767909 2.425033 1.406063 0.000000 5 C 2.344962 2.767522 2.421805 1.405667 0.000000 6 N 1.361318 2.420446 2.810795 2.421123 1.360521 7 H 3.415219 2.174186 1.087326 2.171210 3.414359 8 H 1.085652 2.179963 3.421961 3.852535 3.306142 9 H 2.159472 1.086175 2.182241 3.421560 3.853014 10 H 3.852442 3.428152 2.189123 1.085973 2.149511 11 H 3.313983 3.852653 3.413156 2.170062 1.085507 12 Ag 3.206228 4.549732 5.095520 4.539678 3.190470 13 Ag 4.912343 6.282579 7.219302 6.996694 5.770446 14 Ag 5.864913 7.212845 7.683738 6.939343 5.534641 15 Ag 5.602871 6.671081 6.672546 5.605133 4.324474 16 Ag 7.315325 8.057256 7.717250 6.555192 5.675954 17 Ag 6.217598 6.767229 6.145170 4.783072 4.058396 18 Ag 6.445919 6.573874 5.583052 4.230079 4.132291 6 7 8 9 10 6 N 0.000000 7 H 3.898121 0.000000 8 H 2.081982 4.335777 0.000000 9 H 3.391904 2.527803 2.513161 0.000000 10 H 3.384644 2.540790 4.936119 4.350535 0.000000 11 H 2.092992 4.324642 4.169859 4.937742 2.480004 12 Ag 2.284785 6.182839 3.173779 5.359345 5.330960 13 Ag 4.605884 8.265028 4.261886 6.749354 7.896433 14 Ag 4.897606 8.765793 5.707139 8.009220 7.547903 15 Ag 4.336585 7.662318 5.918355 7.653439 5.910675 16 Ag 6.125124 8.504146 7.829952 9.046411 6.506766 17 Ag 4.934082 6.869954 6.969312 7.843008 4.507206 18 Ag 5.368565 6.027013 7.392703 7.606384 3.522010 11 12 13 14 15 11 H 0.000000 12 Ag 3.165907 0.000000 13 Ag 5.888425 2.797793 0.000000 14 Ag 5.108087 2.664696 2.996337 0.000000 15 Ag 3.548919 3.068868 5.157022 2.753070 0.000000 16 Ag 4.848340 5.569920 7.819657 5.407470 2.829724 17 Ag 3.029827 4.986686 7.591344 5.571236 2.987124 18 Ag 3.341305 6.191282 8.788003 7.356578 5.247192 16 17 18 16 Ag 0.000000 17 Ag 2.729638 0.000000 18 Ag 5.389239 2.704848 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1438032 0.0692777 0.0530633 Leave Link 202 at Wed Jul 16 02:47:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1752.0063933652 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:47:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4483 LenP2D= 18550. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:47:49 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:48:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10238.8701252687 Leave Link 401 at Wed Jul 16 02:48:21 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91754933724 DIIS: error= 9.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91754933724 IErMin= 1 ErrMin= 9.78D-04 ErrMax= 9.78D-04 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=4.37D-03 OVMax= 8.28D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91797116343 Delta-E= -0.000421826190 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91797116343 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.728D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.727D-01 0.107D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=1.15D-03 DE=-4.22D-04 OVMax= 3.72D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91797107077 Delta-E= 0.000000092662 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91797116343 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 3.36D-06 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: -0.566D-01 0.642D+00 0.414D+00 Coeff-En: 0.000D+00 0.503D+00 0.497D+00 Coeff: -0.271D-01 0.570D+00 0.457D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=1.02D-03 DE= 9.27D-08 OVMax= 3.55D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91798006736 Delta-E= -0.000008996592 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91798006736 IErMin= 4 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 9.28D-07 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.189D+00 0.304D+00 0.528D+00 Coeff: -0.206D-01 0.189D+00 0.304D+00 0.528D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=2.65D-04 DE=-9.00D-06 OVMax= 7.37D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91798143289 Delta-E= -0.000001365526 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91798143289 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 9.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.255D-01 0.136D+00 0.306D+00 0.537D+00 Coeff: -0.458D-02 0.255D-01 0.136D+00 0.306D+00 0.537D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=6.95D-05 DE=-1.37D-06 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91798152378 Delta-E= -0.000000090890 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91798152378 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-04-0.109D-01 0.507D-01 0.130D+00 0.338D+00 0.492D+00 Coeff: -0.627D-04-0.109D-01 0.507D-01 0.130D+00 0.338D+00 0.492D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=3.28D-05 DE=-9.09D-08 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91798153696 Delta-E= -0.000000013185 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91798153696 IErMin= 7 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 8.07D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-03-0.112D-01 0.700D-02 0.248D-01 0.987D-01 0.254D+00 Coeff-Com: 0.625D+00 Coeff: 0.750D-03-0.112D-01 0.700D-02 0.248D-01 0.987D-01 0.254D+00 Coeff: 0.625D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=8.68D-06 DE=-1.32D-08 OVMax= 2.94D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91798153805 Delta-E= -0.000000001085 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91798153805 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 8.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.491D-02-0.139D-02-0.375D-03 0.125D-01 0.741D-01 Coeff-Com: 0.373D+00 0.546D+00 Coeff: 0.407D-03-0.491D-02-0.139D-02-0.375D-03 0.125D-01 0.741D-01 Coeff: 0.373D+00 0.546D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.71D-06 DE=-1.09D-09 OVMax= 1.91D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91798153834 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91798153834 IErMin= 9 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-04-0.740D-03-0.422D-03-0.161D-02-0.516D-02-0.314D-02 Coeff-Com: 0.743D-01 0.270D+00 0.667D+00 Coeff: 0.758D-04-0.740D-03-0.422D-03-0.161D-02-0.516D-02-0.314D-02 Coeff: 0.743D-01 0.270D+00 0.667D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=1.36D-06 DE=-2.89D-10 OVMax= 7.84D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91798153838 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91798153838 IErMin=10 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-04 0.358D-03 0.135D-03-0.661D-03-0.507D-02-0.153D-01 Coeff-Com: -0.257D-01 0.654D-01 0.333D+00 0.648D+00 Coeff: -0.208D-04 0.358D-03 0.135D-03-0.661D-03-0.507D-02-0.153D-01 Coeff: -0.257D-01 0.654D-01 0.333D+00 0.648D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=6.07D-07 DE=-4.05D-11 OVMax= 2.54D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91798153838 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91798153838 IErMin=11 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04 0.320D-03 0.126D-03-0.207D-03-0.263D-02-0.934D-02 Coeff-Com: -0.269D-01-0.431D-03 0.993D-01 0.321D+00 0.619D+00 Coeff: -0.228D-04 0.320D-03 0.126D-03-0.207D-03-0.263D-02-0.934D-02 Coeff: -0.269D-01-0.431D-03 0.993D-01 0.321D+00 0.619D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=2.06D-07 DE=-4.09D-12 OVMax= 9.32D-07 SCF Done: E(RB+HF-LYP) = -1268.91798154 A.U. after 11 cycles Convg = 0.9533D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244914335958D+02 PE=-6.293264844424D+03 EE= 2.647849035924D+03 Leave Link 502 at Wed Jul 16 02:50:30 2008, MaxMem= 1009254400 cpu: 471.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4483 LenP2D= 18550. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:50:49 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:50:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:52:05 2008, MaxMem= 1009254400 cpu: 216.9 (Enter /share/apps//g03/l716.exe) Dipole =-8.99827421D+00-8.68326415D-01 7.22682792D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095401 0.000017450 0.000118119 2 6 0.000001704 0.000014039 0.000033721 3 6 -0.000082334 0.000069789 -0.000051746 4 6 -0.000063653 -0.000024132 -0.000083284 5 6 0.000019095 0.000299301 0.000030012 6 7 -0.000459846 -0.000393944 -0.000251548 7 1 0.000022295 -0.000000761 0.000003496 8 1 0.000015792 -0.000045633 0.000010498 9 1 0.000004539 -0.000023730 -0.000014649 10 1 0.000118991 -0.000052532 -0.000058428 11 1 0.000061096 -0.000071784 0.000165914 12 47 0.000616440 0.000321988 0.000287816 13 47 0.000030937 -0.000008714 -0.000124406 14 47 -0.000582023 -0.000050906 -0.000215737 15 47 -0.000159402 0.000154862 -0.000122724 16 47 0.000427804 -0.000606318 -0.000149444 17 47 -0.000101333 0.000628232 0.000644755 18 47 0.000034499 -0.000227209 -0.000222365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644755 RMS 0.000242025 Leave Link 716 at Wed Jul 16 02:52:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466355 RMS 0.000129280 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Trust test= 1.45D+00 RLast= 9.72D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00129 0.00226 0.00307 0.00609 0.01097 Eigenvalues --- 0.01366 0.01778 0.01935 0.01969 0.01990 Eigenvalues --- 0.02032 0.02082 0.02151 0.02264 0.02556 Eigenvalues --- 0.02800 0.03812 0.06030 0.06612 0.06868 Eigenvalues --- 0.07238 0.08961 0.09346 0.09477 0.09830 Eigenvalues --- 0.12361 0.16002 0.16005 0.16018 0.16231 Eigenvalues --- 0.17186 0.22029 0.22464 0.22977 0.24075 Eigenvalues --- 0.25039 0.27302 0.34958 0.34997 0.35201 Eigenvalues --- 0.35410 0.35568 0.41292 0.42138 0.44566 Eigenvalues --- 0.45800 0.51367 0.554431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97936353D-05. Quartic linear search produced a step of 0.86315. Iteration 1 RMS(Cart)= 0.01964019 RMS(Int)= 0.00033596 Iteration 2 RMS(Cart)= 0.00032605 RMS(Int)= 0.00013996 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65335 0.00000 -0.00002 0.00006 0.00004 2.65339 R2 2.57252 0.00000 0.00022 0.00000 0.00021 2.57273 R3 2.05159 -0.00001 0.00017 0.00000 0.00018 2.05176 R4 2.66408 -0.00003 0.00035 -0.00007 0.00028 2.66437 R5 2.05257 -0.00001 0.00005 -0.00002 0.00003 2.05261 R6 2.65707 0.00000 0.00011 0.00002 0.00013 2.65720 R7 2.05475 0.00000 0.00006 0.00001 0.00007 2.05482 R8 2.65632 -0.00018 -0.00012 -0.00012 -0.00024 2.65609 R9 2.05219 0.00006 0.00004 0.00008 0.00012 2.05231 R10 2.57101 0.00015 0.00051 0.00013 0.00064 2.57165 R11 2.05131 -0.00005 0.00007 -0.00001 0.00006 2.05138 R12 4.31762 -0.00012 -0.00524 -0.00104 -0.00629 4.31133 R13 5.28706 0.00020 0.00977 0.00283 0.01260 5.29966 R14 5.03555 0.00007 -0.00526 -0.00058 -0.00595 5.02959 R15 5.79932 -0.00008 -0.00773 -0.00152 -0.00917 5.79015 R16 5.66226 -0.00022 -0.02739 -0.00252 -0.02991 5.63235 R17 5.20255 0.00034 0.00369 0.00432 0.00803 5.21058 R18 5.34740 0.00041 0.01415 0.00369 0.01774 5.36515 R19 5.64485 0.00015 -0.00050 0.00218 0.00162 5.64647 R20 5.15827 0.00047 -0.00191 0.00459 0.00285 5.16112 R21 5.11142 -0.00032 0.00158 -0.00236 -0.00078 5.11065 A1 2.13181 0.00004 -0.00022 0.00017 -0.00006 2.13175 A2 2.12411 -0.00002 -0.00004 -0.00010 -0.00014 2.12397 A3 2.02725 -0.00002 0.00026 -0.00007 0.00020 2.02744 A4 2.07512 -0.00001 0.00004 0.00004 0.00008 2.07520 A5 2.08948 -0.00001 0.00022 -0.00009 0.00012 2.08960 A6 2.11858 0.00002 -0.00025 0.00005 -0.00020 2.11838 A7 2.07530 -0.00001 0.00014 -0.00014 -0.00001 2.07530 A8 2.10363 0.00003 0.00001 0.00014 0.00014 2.10378 A9 2.10425 -0.00002 -0.00015 0.00001 -0.00014 2.10411 A10 2.07573 0.00003 -0.00006 0.00009 0.00003 2.07577 A11 2.13611 0.00009 -0.00108 0.00032 -0.00076 2.13535 A12 2.07134 -0.00012 0.00114 -0.00041 0.00073 2.07207 A13 2.13178 0.00005 -0.00010 0.00015 0.00005 2.13184 A14 2.10544 -0.00018 0.00076 -0.00047 0.00029 2.10573 A15 2.04596 0.00013 -0.00066 0.00031 -0.00035 2.04561 A16 2.07657 -0.00010 0.00021 -0.00030 -0.00009 2.07648 A17 2.11234 0.00022 0.00236 0.00064 0.00300 2.11533 A18 2.09427 -0.00012 -0.00256 -0.00034 -0.00290 2.09137 A19 2.26367 -0.00029 -0.00285 -0.00191 -0.00476 2.25892 A20 2.85091 0.00039 0.00827 0.00354 0.01168 2.86260 A21 1.87256 0.00030 0.00736 0.00152 0.00876 1.88132 A22 2.14652 -0.00002 -0.00408 0.00029 -0.00379 2.14273 A23 2.22483 -0.00002 0.00514 0.00013 0.00531 2.23014 A24 2.47022 0.00010 0.01586 0.00787 0.02362 2.49384 A25 1.93473 -0.00006 0.00009 -0.00270 -0.00229 1.93245 A26 2.63899 -0.00006 0.00051 -0.00192 -0.00223 2.63676 A27 2.65472 0.00001 -0.00189 0.00102 -0.00054 2.65419 A28 2.34466 0.00006 -0.00137 0.00245 0.00091 2.34557 A29 2.88333 -0.00003 -0.00026 0.00132 0.00088 2.88420 D1 0.00768 -0.00001 -0.00042 0.00012 -0.00030 0.00738 D2 -3.13880 0.00000 -0.00049 0.00008 -0.00041 -3.13921 D3 -3.12642 0.00000 -0.00040 0.00038 -0.00002 -3.12644 D4 0.01029 0.00001 -0.00048 0.00034 -0.00014 0.01015 D5 -0.00758 0.00002 -0.00023 0.00056 0.00033 -0.00725 D6 3.13588 0.00008 -0.00223 0.00329 0.00105 3.13693 D7 3.12691 0.00002 -0.00024 0.00031 0.00007 3.12698 D8 -0.01282 0.00008 -0.00225 0.00304 0.00079 -0.01203 D9 0.00023 -0.00003 0.00099 -0.00146 -0.00047 -0.00024 D10 3.13871 0.00002 0.00049 0.00026 0.00074 3.13945 D11 -3.13639 -0.00004 0.00106 -0.00142 -0.00036 -3.13675 D12 0.00209 0.00001 0.00056 0.00030 0.00086 0.00294 D13 -0.00776 0.00005 -0.00093 0.00211 0.00118 -0.00658 D14 3.13228 0.00006 -0.00144 0.00150 0.00005 3.13233 D15 3.13695 0.00001 -0.00043 0.00039 -0.00004 3.13691 D16 -0.00620 0.00002 -0.00094 -0.00022 -0.00116 -0.00736 D17 0.00813 -0.00004 0.00029 -0.00148 -0.00118 0.00695 D18 -3.13800 0.00002 -0.00092 -0.00034 -0.00127 -3.13927 D19 -3.13196 -0.00005 0.00079 -0.00089 -0.00010 -3.13206 D20 0.00509 0.00001 -0.00043 0.00025 -0.00018 0.00491 D21 -0.00047 0.00000 0.00029 0.00013 0.00042 -0.00004 D22 3.13928 -0.00006 0.00229 -0.00257 -0.00028 3.13900 D23 -3.13767 -0.00005 0.00147 -0.00097 0.00050 -3.13716 D24 0.00208 -0.00011 0.00346 -0.00366 -0.00020 0.00188 D25 0.38707 -0.00005 -0.00214 0.00192 -0.00028 0.38679 D26 -3.01818 -0.00003 -0.03243 0.01240 -0.02014 -3.03833 D27 -2.72315 0.00011 -0.01481 0.00535 -0.00929 -2.73244 D28 -2.75264 0.00001 -0.00418 0.00468 0.00044 -2.75219 D29 0.12529 0.00003 -0.03446 0.01516 -0.01942 0.10587 D30 0.42033 0.00017 -0.01684 0.00810 -0.00857 0.41176 D31 0.69397 -0.00005 -0.00557 -0.00449 -0.01064 0.68333 D32 -0.37030 -0.00002 0.00073 0.00025 0.00098 -0.36932 D33 -2.41885 0.00010 -0.01719 -0.00129 -0.01888 -2.43772 D34 2.80007 0.00013 -0.01089 0.00344 -0.00726 2.79281 D35 2.20661 0.00011 0.04075 0.01570 0.05630 2.26292 D36 -1.25712 0.00012 0.00432 0.00999 0.01437 -1.24274 D37 -0.58100 -0.00001 0.01498 0.00007 0.01491 -0.56609 D38 0.32100 -0.00015 0.01594 -0.00727 0.00876 0.32975 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.099647 0.001800 NO RMS Displacement 0.019748 0.001200 NO Predicted change in Energy=-1.809016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:52:26 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913345 0.230544 -0.276368 2 6 0 0.859929 0.388034 1.117861 3 6 0 2.030270 0.768444 1.805954 4 6 0 3.212074 0.977176 1.073171 5 6 0 3.190012 0.792024 -0.319948 6 7 0 2.060174 0.425004 -0.983803 7 1 0 2.018546 0.899939 2.885273 8 1 0 0.036416 -0.047450 -0.853046 9 1 0 -0.075868 0.220685 1.643307 10 1 0 4.142557 1.279183 1.544838 11 1 0 4.086804 0.943441 -0.912600 12 47 0 2.112754 0.151411 -3.248187 13 47 0 0.011079 0.244384 -5.102724 14 47 0 2.897555 -0.053523 -5.783126 15 47 0 5.009882 -0.437734 -4.053021 16 47 0 7.340533 -1.846870 -3.251169 17 47 0 6.906052 0.514312 -1.949170 18 47 0 6.906611 2.571519 -0.193640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404112 0.000000 3 C 2.423411 1.409923 0.000000 4 C 2.768189 2.425216 1.406130 0.000000 5 C 2.345287 2.767632 2.421779 1.405542 0.000000 6 N 1.361432 2.420526 2.810976 2.421345 1.360860 7 H 3.415485 2.174440 1.087364 2.171218 3.414297 8 H 1.085746 2.179976 3.422195 3.852919 3.306672 9 H 2.159582 1.086193 2.182273 3.421681 3.853151 10 H 3.852822 3.428133 2.188787 1.086036 2.149905 11 H 3.314190 3.852787 3.413281 2.170156 1.085541 12 Ag 3.205706 4.548399 5.092334 4.534813 3.185193 13 Ag 4.909989 6.279877 7.216758 6.994644 5.768923 14 Ag 5.860219 7.209058 7.682574 6.940467 5.535955 15 Ag 5.611713 6.681469 6.682854 5.613549 4.331289 16 Ag 7.380639 8.129050 7.785451 6.612059 5.725613 17 Ag 6.228269 6.780725 6.159447 4.795233 4.066994 18 Ag 6.434769 6.561250 5.570292 4.218571 4.122580 6 7 8 9 10 6 N 0.000000 7 H 3.898339 0.000000 8 H 2.082285 4.336061 0.000000 9 H 3.392069 2.527932 2.513222 0.000000 10 H 3.385256 2.540081 4.936618 4.350313 0.000000 11 H 2.093102 4.324746 4.170259 4.937902 2.480893 12 Ag 2.281459 6.179685 3.176070 5.359252 5.325885 13 Ag 4.604012 8.262432 4.259762 6.746633 7.894935 14 Ag 4.895273 8.764867 5.700162 8.004271 7.551502 15 Ag 4.343409 7.673161 5.926848 7.664629 5.919128 16 Ag 6.179365 8.574639 7.895507 9.123250 6.557510 17 Ag 4.941907 6.885366 6.979181 7.857437 4.519958 18 Ag 5.359089 6.013906 7.381965 7.593143 3.511757 11 12 13 14 15 11 H 0.000000 12 Ag 3.158980 0.000000 13 Ag 5.887050 2.804459 0.000000 14 Ag 5.111778 2.661546 2.980510 0.000000 15 Ag 3.552741 3.064017 5.153173 2.757319 0.000000 16 Ag 4.882775 5.596678 7.843628 5.419128 2.839113 17 Ag 3.034269 4.979443 7.586727 5.575814 2.987983 18 Ag 3.334494 6.178046 8.778555 7.362454 5.248620 16 17 18 16 Ag 0.000000 17 Ag 2.731146 0.000000 18 Ag 5.390634 2.704438 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1433851 0.0694587 0.0528461 Leave Link 202 at Wed Jul 16 02:52:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1751.2976826920 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:52:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4482 LenP2D= 18543. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:53:04 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:53:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10239.5377707127 Leave Link 401 at Wed Jul 16 02:53:35 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91775396810 DIIS: error= 4.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91775396810 IErMin= 1 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 7.50D-05 BMatP= 7.50D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.59D-03 OVMax= 8.89D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91800004680 Delta-E= -0.000246078701 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91800004680 IErMin= 2 ErrMin= 7.95D-05 ErrMax= 7.95D-05 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 7.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.105D+01 Coeff: -0.538D-01 0.105D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=1.01D-03 DE=-2.46D-04 OVMax= 3.20D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91799920872 Delta-E= 0.000000838083 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91800004680 IErMin= 2 ErrMin= 7.95D-05 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 2.19D-06 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: -0.508D-01 0.647D+00 0.404D+00 Coeff-En: 0.000D+00 0.539D+00 0.461D+00 Coeff: -0.241D-01 0.590D+00 0.434D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=8.30D-04 DE= 8.38D-07 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91800623773 Delta-E= -0.000007029006 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91800623773 IErMin= 4 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.187D+00 0.274D+00 0.558D+00 Coeff: -0.193D-01 0.187D+00 0.274D+00 0.558D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.90D-04 DE=-7.03D-06 OVMax= 5.47D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91800694163 Delta-E= -0.000000703906 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91800694163 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.240D-01 0.123D+00 0.342D+00 0.516D+00 Coeff: -0.465D-02 0.240D-01 0.123D+00 0.342D+00 0.516D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=6.14D-05 DE=-7.04D-07 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91800701339 Delta-E= -0.000000071756 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91800701339 IErMin= 6 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.175D-01 0.420D-01 0.142D+00 0.317D+00 0.517D+00 Coeff: 0.240D-03-0.175D-01 0.420D-01 0.142D+00 0.317D+00 0.517D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.92D-07 MaxDP=2.53D-05 DE=-7.18D-08 OVMax= 4.12D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91800702322 Delta-E= -0.000000009830 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91800702322 IErMin= 7 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 6.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-03-0.155D-01 0.832D-02 0.378D-01 0.111D+00 0.277D+00 Coeff-Com: 0.581D+00 Coeff: 0.907D-03-0.155D-01 0.832D-02 0.378D-01 0.111D+00 0.277D+00 Coeff: 0.581D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=7.32D-06 DE=-9.83D-09 OVMax= 2.80D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91800702425 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91800702425 IErMin= 8 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.556D-02-0.963D-03 0.523D-03 0.765D-02 0.503D-01 Coeff-Com: 0.326D+00 0.622D+00 Coeff: 0.430D-03-0.556D-02-0.963D-03 0.523D-03 0.765D-02 0.503D-01 Coeff: 0.326D+00 0.622D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=3.22D-06 DE=-1.03D-09 OVMax= 1.95D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91800702444 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91800702444 IErMin= 9 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.467D-03-0.311D-03-0.209D-02-0.862D-02-0.194D-01 Coeff-Com: 0.538D-01 0.320D+00 0.657D+00 Coeff: 0.616D-04-0.467D-03-0.311D-03-0.209D-02-0.862D-02-0.194D-01 Coeff: 0.538D-01 0.320D+00 0.657D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=1.34D-06 DE=-1.92D-10 OVMax= 7.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91800702448 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91800702448 IErMin=10 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-04 0.478D-03 0.773D-04-0.105D-02-0.610D-02-0.190D-01 Coeff-Com: -0.216D-01 0.942D-01 0.332D+00 0.621D+00 Coeff: -0.220D-04 0.478D-03 0.773D-04-0.105D-02-0.610D-02-0.190D-01 Coeff: -0.216D-01 0.942D-01 0.332D+00 0.621D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.97D-07 DE=-3.18D-11 OVMax= 2.11D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91800702449 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91800702449 IErMin=11 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.334D-03 0.774D-04-0.334D-03-0.251D-02-0.860D-02 Coeff-Com: -0.211D-01 0.574D-02 0.882D-01 0.281D+00 0.658D+00 Coeff: -0.204D-04 0.334D-03 0.774D-04-0.334D-03-0.251D-02-0.860D-02 Coeff: -0.211D-01 0.574D-02 0.882D-01 0.281D+00 0.658D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.45D-09 MaxDP=1.92D-07 DE=-1.73D-11 OVMax= 8.32D-07 SCF Done: E(RB+HF-LYP) = -1268.91800702 A.U. after 11 cycles Convg = 0.8451D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244888640023D+02 PE=-6.291840995792D+03 EE= 2.647136442073D+03 Leave Link 502 at Wed Jul 16 02:55:44 2008, MaxMem= 1009254400 cpu: 471.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4482 LenP2D= 18543. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:56:03 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:56:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:57:18 2008, MaxMem= 1009254400 cpu: 214.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.03329139D+00-8.52810783D-01 7.23211225D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097500 0.000040815 0.000072293 2 6 0.000097361 0.000074387 0.000115119 3 6 -0.000130661 -0.000105073 -0.000139369 4 6 -0.000165348 0.000076626 0.000058502 5 6 -0.000108349 0.000182921 -0.000099264 6 7 -0.000358779 -0.000314063 0.000083783 7 1 -0.000005089 0.000025499 -0.000029840 8 1 0.000088013 -0.000027919 0.000032521 9 1 0.000007730 -0.000025593 -0.000037553 10 1 0.000122009 -0.000055789 -0.000162094 11 1 0.000057673 -0.000056907 0.000201713 12 47 0.000603739 0.000313764 0.000156789 13 47 -0.000052928 -0.000013386 -0.000040114 14 47 -0.000323999 -0.000115335 -0.000256049 15 47 0.000044094 0.000048330 -0.000098602 16 47 0.000070388 -0.000353824 -0.000204850 17 47 -0.000074118 0.000487697 0.000505820 18 47 0.000030763 -0.000182151 -0.000158805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603739 RMS 0.000189721 Leave Link 716 at Wed Jul 16 02:57:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000485817 RMS 0.000124148 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Trust test= 1.41D+00 RLast= 8.73D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00138 0.00215 0.00305 0.00605 0.01103 Eigenvalues --- 0.01220 0.01660 0.01934 0.01969 0.01991 Eigenvalues --- 0.02019 0.02038 0.02082 0.02179 0.02426 Eigenvalues --- 0.02803 0.04114 0.05822 0.06192 0.06777 Eigenvalues --- 0.07142 0.08801 0.09394 0.09414 0.09965 Eigenvalues --- 0.12078 0.16004 0.16006 0.16019 0.16255 Eigenvalues --- 0.17243 0.22029 0.22457 0.22983 0.23973 Eigenvalues --- 0.24958 0.28111 0.34959 0.35001 0.35202 Eigenvalues --- 0.35407 0.35617 0.41271 0.42188 0.44572 Eigenvalues --- 0.45723 0.51430 0.563781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44178374D-05. Quartic linear search produced a step of 0.69328. Iteration 1 RMS(Cart)= 0.01435055 RMS(Int)= 0.00022162 Iteration 2 RMS(Cart)= 0.00025522 RMS(Int)= 0.00012077 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 -0.00003 0.00003 -0.00001 0.00001 2.65340 R2 2.57273 -0.00008 0.00015 -0.00006 0.00009 2.57283 R3 2.05176 -0.00008 0.00012 -0.00007 0.00005 2.05181 R4 2.66437 -0.00020 0.00020 -0.00015 0.00004 2.66441 R5 2.05261 -0.00002 0.00002 -0.00002 0.00000 2.05261 R6 2.65720 -0.00004 0.00009 -0.00004 0.00004 2.65724 R7 2.05482 -0.00003 0.00005 -0.00003 0.00002 2.05484 R8 2.65609 -0.00016 -0.00016 -0.00014 -0.00030 2.65579 R9 2.05231 0.00002 0.00008 0.00006 0.00014 2.05245 R10 2.57165 -0.00006 0.00044 -0.00002 0.00043 2.57208 R11 2.05138 -0.00007 0.00004 -0.00006 -0.00002 2.05136 R12 4.31133 0.00008 -0.00436 0.00072 -0.00363 4.30770 R13 5.29966 0.00013 0.00873 0.00107 0.00978 5.30944 R14 5.02959 0.00017 -0.00413 0.00070 -0.00352 5.02608 R15 5.79015 -0.00009 -0.00635 -0.00044 -0.00674 5.78342 R16 5.63235 -0.00010 -0.02073 0.00205 -0.01867 5.61368 R17 5.21058 0.00018 0.00557 0.00247 0.00807 5.21865 R18 5.36515 0.00002 0.01230 0.00047 0.01263 5.37778 R19 5.64647 0.00014 0.00113 0.00222 0.00329 5.64976 R20 5.16112 0.00035 0.00198 0.00420 0.00638 5.16749 R21 5.11065 -0.00024 -0.00054 -0.00216 -0.00269 5.10795 A1 2.13175 0.00008 -0.00004 0.00017 0.00013 2.13188 A2 2.12397 -0.00002 -0.00010 -0.00008 -0.00018 2.12379 A3 2.02744 -0.00006 0.00014 -0.00009 0.00005 2.02749 A4 2.07520 -0.00003 0.00005 -0.00001 0.00004 2.07524 A5 2.08960 -0.00002 0.00008 -0.00015 -0.00007 2.08953 A6 2.11838 0.00005 -0.00014 0.00017 0.00003 2.11841 A7 2.07530 -0.00002 0.00000 -0.00009 -0.00009 2.07520 A8 2.10378 0.00001 0.00010 0.00007 0.00017 2.10395 A9 2.10411 0.00001 -0.00009 0.00002 -0.00008 2.10403 A10 2.07577 0.00004 0.00002 0.00007 0.00009 2.07586 A11 2.13535 0.00019 -0.00053 0.00063 0.00011 2.13545 A12 2.07207 -0.00023 0.00050 -0.00070 -0.00020 2.07187 A13 2.13184 0.00002 0.00004 0.00010 0.00014 2.13198 A14 2.10573 -0.00020 0.00020 -0.00067 -0.00047 2.10526 A15 2.04561 0.00017 -0.00024 0.00057 0.00033 2.04594 A16 2.07648 -0.00010 -0.00006 -0.00024 -0.00031 2.07617 A17 2.11533 0.00009 0.00208 0.00008 0.00215 2.11748 A18 2.09137 0.00001 -0.00201 0.00016 -0.00186 2.08951 A19 2.25892 -0.00041 -0.00330 -0.00143 -0.00473 2.25419 A20 2.86260 0.00049 0.00810 0.00257 0.01063 2.87323 A21 1.88132 0.00043 0.00607 0.00062 0.00666 1.88798 A22 2.14273 -0.00003 -0.00263 0.00067 -0.00194 2.14079 A23 2.23014 -0.00004 0.00368 -0.00073 0.00298 2.23312 A24 2.49384 0.00003 0.01637 0.00183 0.01823 2.51207 A25 1.93245 -0.00005 -0.00158 -0.00245 -0.00373 1.92872 A26 2.63676 -0.00010 -0.00155 -0.00161 -0.00372 2.63304 A27 2.65419 0.00006 -0.00037 0.00168 0.00159 2.65578 A28 2.34557 0.00009 0.00063 0.00172 0.00208 2.34765 A29 2.88420 -0.00003 0.00061 0.00087 0.00118 2.88538 D1 0.00738 0.00000 -0.00021 -0.00051 -0.00072 0.00667 D2 -3.13921 0.00001 -0.00028 -0.00002 -0.00030 -3.13951 D3 -3.12644 -0.00001 -0.00002 -0.00050 -0.00052 -3.12696 D4 0.01015 0.00000 -0.00009 0.00000 -0.00010 0.01005 D5 -0.00725 0.00001 0.00023 0.00036 0.00059 -0.00667 D6 3.13693 0.00007 0.00073 0.00355 0.00429 3.14122 D7 3.12698 0.00001 0.00005 0.00034 0.00039 3.12737 D8 -0.01203 0.00008 0.00055 0.00354 0.00409 -0.00793 D9 -0.00024 -0.00001 -0.00033 0.00055 0.00022 -0.00002 D10 3.13945 -0.00001 0.00052 -0.00011 0.00041 3.13986 D11 -3.13675 -0.00001 -0.00025 0.00005 -0.00020 -3.13695 D12 0.00294 -0.00001 0.00059 -0.00061 -0.00002 0.00293 D13 -0.00658 0.00001 0.00082 -0.00045 0.00037 -0.00622 D14 3.13233 0.00004 0.00004 0.00110 0.00114 3.13347 D15 3.13691 0.00001 -0.00003 0.00021 0.00018 3.13709 D16 -0.00736 0.00004 -0.00081 0.00176 0.00095 -0.00641 D17 0.00695 0.00000 -0.00082 0.00030 -0.00052 0.00643 D18 -3.13927 0.00003 -0.00088 0.00166 0.00079 -3.13848 D19 -3.13206 -0.00003 -0.00007 -0.00119 -0.00126 -3.13333 D20 0.00491 0.00000 -0.00013 0.00017 0.00004 0.00495 D21 -0.00004 -0.00001 0.00029 -0.00025 0.00004 0.00000 D22 3.13900 -0.00007 -0.00019 -0.00340 -0.00359 3.13541 D23 -3.13716 -0.00004 0.00035 -0.00156 -0.00122 -3.13838 D24 0.00188 -0.00010 -0.00014 -0.00472 -0.00485 -0.00297 D25 0.38679 -0.00004 -0.00019 -0.00042 -0.00061 0.38618 D26 -3.03833 -0.00001 -0.01397 0.01990 0.00590 -3.03243 D27 -2.73244 0.00011 -0.00644 0.00640 -0.00001 -2.73245 D28 -2.75219 0.00002 0.00031 0.00280 0.00312 -2.74907 D29 0.10587 0.00005 -0.01346 0.02313 0.00963 0.11550 D30 0.41176 0.00018 -0.00594 0.00962 0.00372 0.41548 D31 0.68333 -0.00001 -0.00738 -0.00356 -0.01140 0.67193 D32 -0.36932 -0.00003 0.00068 -0.00078 0.00010 -0.36922 D33 -2.43772 0.00014 -0.01309 0.00274 -0.01079 -2.44852 D34 2.79281 0.00012 -0.00503 0.00552 0.00070 2.79352 D35 2.26292 0.00002 0.03903 0.00176 0.04060 2.30352 D36 -1.24274 0.00014 0.00997 0.00856 0.01847 -1.22427 D37 -0.56609 0.00000 0.01033 -0.00305 0.00716 -0.55893 D38 0.32975 -0.00009 0.00607 -0.00992 -0.00380 0.32595 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.081094 0.001800 NO RMS Displacement 0.014526 0.001200 NO Predicted change in Energy=-1.232291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:57:40 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911973 0.229887 -0.275252 2 6 0 0.855370 0.392801 1.118235 3 6 0 2.024140 0.775841 1.807582 4 6 0 3.207547 0.981925 1.076594 5 6 0 3.188547 0.792080 -0.315778 6 7 0 2.060189 0.422314 -0.981087 7 1 0 2.010182 0.911201 2.886408 8 1 0 0.036334 -0.050783 -0.852644 9 1 0 -0.081579 0.227137 1.642165 10 1 0 4.137357 1.284758 1.549228 11 1 0 4.087098 0.940798 -0.906432 12 47 0 2.120388 0.149278 -3.243411 13 47 0 0.012769 0.246639 -5.098814 14 47 0 2.887142 -0.064853 -5.781159 15 47 0 5.010524 -0.444077 -4.056683 16 47 0 7.376552 -1.829328 -3.294082 17 47 0 6.907405 0.505274 -1.949787 18 47 0 6.906789 2.549629 -0.181485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404120 0.000000 3 C 2.423465 1.409945 0.000000 4 C 2.768160 2.425188 1.406152 0.000000 5 C 2.345313 2.767587 2.421728 1.405383 0.000000 6 N 1.361481 2.420664 2.811220 2.421496 1.361086 7 H 3.415603 2.174572 1.087374 2.171200 3.414195 8 H 1.085772 2.179897 3.422205 3.852926 3.306826 9 H 2.159547 1.086195 2.182314 3.421684 3.853106 10 H 3.852866 3.428233 2.188933 1.086111 2.149702 11 H 3.314392 3.852745 3.413045 2.169722 1.085533 12 Ag 3.205733 4.547915 5.090616 4.531850 3.182011 13 Ag 4.906689 6.275591 7.212765 6.991632 5.767193 14 Ag 5.856891 7.206884 7.683783 6.944579 5.540358 15 Ag 5.617078 6.689204 6.693003 5.624477 4.340743 16 Ag 7.425933 8.181212 7.839783 6.662324 5.769009 17 Ag 6.230979 6.786202 6.167438 4.803657 4.072118 18 Ag 6.428670 6.554453 5.562640 4.210089 4.114891 6 7 8 9 10 6 N 0.000000 7 H 3.898593 0.000000 8 H 2.082381 4.336127 0.000000 9 H 3.392155 2.528151 2.513008 0.000000 10 H 3.385399 2.540171 4.936704 4.350473 0.000000 11 H 2.093504 4.324360 4.170710 4.937866 2.480141 12 Ag 2.279536 6.177973 3.177904 5.359437 5.322299 13 Ag 4.602007 8.258031 4.256640 6.741667 7.892172 14 Ag 4.895087 8.766325 5.693643 8.000268 7.557715 15 Ag 4.349069 7.684097 5.929849 7.671825 5.931064 16 Ag 6.219610 8.631737 7.937421 9.177108 6.606631 17 Ag 4.943759 6.894661 6.980297 7.862911 4.530327 18 Ag 5.352976 6.006095 7.376703 7.586630 3.502145 11 12 13 14 15 11 H 0.000000 12 Ag 3.155301 0.000000 13 Ag 5.887111 2.809636 0.000000 14 Ag 5.119979 2.659686 2.970629 0.000000 15 Ag 3.562959 3.060452 5.151765 2.761590 0.000000 16 Ag 4.918839 5.616468 7.860788 5.427129 2.845798 17 Ag 3.038486 4.971492 7.584146 5.582739 2.989722 18 Ag 3.326341 6.168201 8.775614 7.372206 5.251215 16 17 18 16 Ag 0.000000 17 Ag 2.734520 0.000000 18 Ag 5.392978 2.703013 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1430620 0.0695800 0.0526546 Leave Link 202 at Wed Jul 16 02:57:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1750.5436108597 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:58:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18538. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:58:18 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:58:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.3399731392 Leave Link 401 at Wed Jul 16 02:58:49 2008, MaxMem= 1009254400 cpu: 37.9 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91792299530 DIIS: error= 3.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91792299530 IErMin= 1 ErrMin= 3.81D-04 ErrMax= 3.81D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.95D-03 OVMax= 6.25D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91802187700 Delta-E= -0.000098881702 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91802187700 IErMin= 2 ErrMin= 5.94D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.104D+01 Coeff: -0.437D-01 0.104D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=6.61D-04 DE=-9.89D-05 OVMax= 1.84D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91802193156 Delta-E= -0.000000054564 Rises=F Damp=F DIIS: error= 9.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91802193156 IErMin= 2 ErrMin= 5.94D-05 ErrMax= 9.02D-05 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.638D+00 0.406D+00 Coeff: -0.443D-01 0.638D+00 0.406D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=4.08D-04 DE=-5.46D-08 OVMax= 1.44D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91802447546 Delta-E= -0.000002543901 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91802447546 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.164D+00 0.200D+00 0.650D+00 Coeff: -0.148D-01 0.164D+00 0.200D+00 0.650D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.72D-05 DE=-2.54D-06 OVMax= 3.30D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91802457304 Delta-E= -0.000000097581 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91802457304 IErMin= 5 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.224D-01 0.848D-01 0.413D+00 0.483D+00 Coeff: -0.365D-02 0.224D-01 0.848D-01 0.413D+00 0.483D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=3.31D-05 DE=-9.76D-08 OVMax= 9.04D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91802460298 Delta-E= -0.000000029936 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91802460298 IErMin= 6 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-03-0.208D-01 0.231D-01 0.160D+00 0.282D+00 0.555D+00 Coeff: 0.635D-03-0.208D-01 0.231D-01 0.160D+00 0.282D+00 0.555D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.36D-05 DE=-2.99D-08 OVMax= 2.98D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91802460651 Delta-E= -0.000000003527 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91802460651 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-03-0.176D-01 0.494D-02 0.531D-01 0.114D+00 0.319D+00 Coeff-Com: 0.526D+00 Coeff: 0.955D-03-0.176D-01 0.494D-02 0.531D-01 0.114D+00 0.319D+00 Coeff: 0.526D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=5.46D-06 DE=-3.53D-09 OVMax= 1.69D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91802460689 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91802460689 IErMin= 8 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.525D-02-0.577D-03 0.169D-02 0.587D-02 0.392D-01 Coeff-Com: 0.288D+00 0.671D+00 Coeff: 0.367D-03-0.525D-02-0.577D-03 0.169D-02 0.587D-02 0.392D-01 Coeff: 0.288D+00 0.671D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=2.08D-06 DE=-3.79D-10 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91802460700 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91802460700 IErMin= 9 ErrMin= 9.66D-08 ErrMax= 9.66D-08 EMaxC= 1.00D-01 BMatC= 8.02D-12 BMatP= 4.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-04-0.114D-03-0.166D-03-0.346D-02-0.116D-01-0.340D-01 Coeff-Com: 0.590D-01 0.368D+00 0.623D+00 Coeff: 0.393D-04-0.114D-03-0.166D-03-0.346D-02-0.116D-01-0.340D-01 Coeff: 0.590D-01 0.368D+00 0.623D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=7.68D-07 DE=-1.09D-10 OVMax= 4.44D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91802460701 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91802460701 IErMin=10 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 8.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.636D-03 0.869D-04-0.197D-02-0.766D-02-0.254D-01 Coeff-Com: -0.102D-01 0.117D+00 0.319D+00 0.609D+00 Coeff: -0.263D-04 0.636D-03 0.869D-04-0.197D-02-0.766D-02-0.254D-01 Coeff: -0.102D-01 0.117D+00 0.319D+00 0.609D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.92D-07 DE=-9.55D-12 OVMax= 1.28D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91802460701 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.81D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91802460701 IErMin=11 ErrMin= 7.81D-09 ErrMax= 7.81D-09 EMaxC= 1.00D-01 BMatC= 6.25D-14 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.341D-03 0.839D-04-0.556D-03-0.270D-02-0.968D-02 Coeff-Com: -0.134D-01 0.154D-01 0.844D-01 0.261D+00 0.665D+00 Coeff: -0.182D-04 0.341D-03 0.839D-04-0.556D-03-0.270D-02-0.968D-02 Coeff: -0.134D-01 0.154D-01 0.844D-01 0.261D+00 0.665D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=1.08D-07 DE=-9.55D-12 OVMax= 4.79D-07 SCF Done: E(RB+HF-LYP) = -1268.91802461 A.U. after 11 cycles Convg = 0.4629D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244877617107D+02 PE=-6.290329864286D+03 EE= 2.646380467109D+03 Leave Link 502 at Wed Jul 16 03:00:58 2008, MaxMem= 1009254400 cpu: 471.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18538. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:01:17 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:01:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:02:33 2008, MaxMem= 1009254400 cpu: 217.0 (Enter /share/apps//g03/l716.exe) Dipole =-9.05660103D+00-8.33860970D-01 7.23555420D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060827 0.000068159 -0.000000252 2 6 0.000144532 0.000042975 0.000143945 3 6 -0.000140692 -0.000095200 -0.000157345 4 6 -0.000162396 0.000054875 0.000160545 5 6 -0.000173694 0.000044254 -0.000178441 6 7 -0.000261155 -0.000174953 0.000303903 7 1 -0.000021360 0.000020309 -0.000038138 8 1 0.000108899 -0.000005740 0.000032564 9 1 0.000010852 -0.000024437 -0.000038223 10 1 0.000076501 -0.000034987 -0.000175326 11 1 0.000035277 -0.000017233 0.000145448 12 47 0.000602093 0.000221137 0.000055268 13 47 -0.000083368 -0.000007486 0.000021490 14 47 -0.000105193 -0.000149600 -0.000198912 15 47 0.000139098 -0.000006315 -0.000104636 16 47 -0.000230199 -0.000034271 -0.000143667 17 47 -0.000016132 0.000186499 0.000224961 18 47 0.000016112 -0.000087986 -0.000053183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602093 RMS 0.000148464 Leave Link 716 at Wed Jul 16 03:02:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000545328 RMS 0.000127207 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Trust test= 1.43D+00 RLast= 6.25D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00144 0.00181 0.00302 0.00609 0.00981 Eigenvalues --- 0.01093 0.01545 0.01916 0.01954 0.01997 Eigenvalues --- 0.02009 0.02034 0.02082 0.02173 0.02421 Eigenvalues --- 0.02809 0.04271 0.05389 0.06455 0.06901 Eigenvalues --- 0.07222 0.08738 0.09388 0.09459 0.10153 Eigenvalues --- 0.11891 0.16004 0.16007 0.16023 0.16260 Eigenvalues --- 0.16976 0.22032 0.22367 0.22971 0.23909 Eigenvalues --- 0.24936 0.28356 0.34953 0.34988 0.35201 Eigenvalues --- 0.35388 0.35630 0.41259 0.42163 0.44575 Eigenvalues --- 0.45581 0.51408 0.569181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07679883D-05. Quartic linear search produced a step of 0.72015. Iteration 1 RMS(Cart)= 0.01234664 RMS(Int)= 0.00014661 Iteration 2 RMS(Cart)= 0.00032160 RMS(Int)= 0.00007985 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65340 -0.00003 0.00001 0.00001 0.00002 2.65343 R2 2.57283 -0.00012 0.00007 -0.00010 -0.00004 2.57279 R3 2.05181 -0.00010 0.00004 -0.00009 -0.00006 2.05175 R4 2.66441 -0.00024 0.00003 -0.00018 -0.00015 2.66426 R5 2.05261 -0.00002 0.00000 -0.00003 -0.00003 2.05259 R6 2.65724 -0.00005 0.00003 -0.00006 -0.00003 2.65721 R7 2.05484 -0.00003 0.00001 -0.00003 -0.00001 2.05483 R8 2.65579 -0.00007 -0.00022 0.00001 -0.00021 2.65558 R9 2.05245 -0.00002 0.00010 0.00001 0.00011 2.05256 R10 2.57208 -0.00020 0.00031 -0.00018 0.00013 2.57221 R11 2.05136 -0.00005 -0.00001 -0.00002 -0.00004 2.05132 R12 4.30770 0.00019 -0.00262 0.00140 -0.00121 4.30648 R13 5.30944 0.00007 0.00705 0.00065 0.00769 5.31714 R14 5.02608 0.00021 -0.00253 0.00101 -0.00157 5.02451 R15 5.78342 -0.00010 -0.00485 -0.00111 -0.00595 5.77747 R16 5.61368 -0.00003 -0.01345 0.00090 -0.01255 5.60112 R17 5.21865 0.00000 0.00581 0.00045 0.00630 5.22495 R18 5.37778 -0.00026 0.00910 -0.00295 0.00604 5.38382 R19 5.64976 0.00009 0.00237 0.00098 0.00331 5.65307 R20 5.16749 0.00011 0.00459 0.00155 0.00629 5.17378 R21 5.10795 -0.00010 -0.00194 -0.00090 -0.00284 5.10511 A1 2.13188 0.00008 0.00010 0.00012 0.00021 2.13209 A2 2.12379 -0.00001 -0.00013 0.00000 -0.00013 2.12366 A3 2.02749 -0.00007 0.00004 -0.00012 -0.00008 2.02741 A4 2.07524 -0.00004 0.00003 -0.00001 0.00001 2.07525 A5 2.08953 -0.00001 -0.00005 -0.00013 -0.00018 2.08935 A6 2.11841 0.00005 0.00002 0.00014 0.00017 2.11858 A7 2.07520 -0.00002 -0.00007 -0.00008 -0.00015 2.07505 A8 2.10395 0.00000 0.00012 0.00001 0.00014 2.10409 A9 2.10403 0.00003 -0.00006 0.00007 0.00001 2.10405 A10 2.07586 0.00004 0.00007 0.00007 0.00013 2.07599 A11 2.13545 0.00018 0.00008 0.00061 0.00068 2.13613 A12 2.07187 -0.00022 -0.00014 -0.00067 -0.00082 2.07106 A13 2.13198 0.00000 0.00010 0.00003 0.00013 2.13211 A14 2.10526 -0.00014 -0.00034 -0.00049 -0.00083 2.10444 A15 2.04594 0.00014 0.00024 0.00046 0.00070 2.04664 A16 2.07617 -0.00006 -0.00022 -0.00012 -0.00034 2.07583 A17 2.11748 -0.00002 0.00155 -0.00015 0.00140 2.11888 A18 2.08951 0.00008 -0.00134 0.00025 -0.00109 2.08842 A19 2.25419 -0.00049 -0.00341 -0.00140 -0.00488 2.24931 A20 2.87323 0.00055 0.00766 0.00262 0.01023 2.88345 A21 1.88798 0.00053 0.00480 0.00124 0.00608 1.89406 A22 2.14079 -0.00004 -0.00140 0.00002 -0.00137 2.13942 A23 2.23312 -0.00004 0.00214 -0.00067 0.00148 2.23460 A24 2.51207 -0.00005 0.01313 -0.00099 0.01222 2.52428 A25 1.92872 -0.00002 -0.00269 -0.00151 -0.00401 1.92471 A26 2.63304 -0.00011 -0.00268 -0.00120 -0.00407 2.62897 A27 2.65578 0.00010 0.00114 0.00170 0.00293 2.65871 A28 2.34765 0.00008 0.00149 0.00068 0.00195 2.34959 A29 2.88538 -0.00002 0.00085 0.00040 0.00101 2.88639 D1 0.00667 0.00002 -0.00052 0.00067 0.00016 0.00682 D2 -3.13951 0.00001 -0.00022 0.00036 0.00015 -3.13936 D3 -3.12696 0.00000 -0.00037 0.00023 -0.00014 -3.12710 D4 0.01005 0.00000 -0.00007 -0.00008 -0.00015 0.00990 D5 -0.00667 -0.00001 0.00042 0.00001 0.00043 -0.00623 D6 3.14122 0.00004 0.00309 0.00204 0.00513 -3.13684 D7 3.12737 0.00001 0.00028 0.00043 0.00071 3.12808 D8 -0.00793 0.00006 0.00295 0.00246 0.00541 -0.00252 D9 -0.00002 -0.00002 0.00016 -0.00107 -0.00091 -0.00093 D10 3.13986 -0.00002 0.00029 -0.00041 -0.00012 3.13974 D11 -3.13695 -0.00001 -0.00015 -0.00075 -0.00090 -3.13785 D12 0.00293 -0.00001 -0.00001 -0.00010 -0.00011 0.00282 D13 -0.00622 0.00000 0.00026 0.00081 0.00107 -0.00514 D14 3.13347 0.00002 0.00082 0.00119 0.00201 3.13548 D15 3.13709 0.00001 0.00013 0.00016 0.00029 3.13738 D16 -0.00641 0.00002 0.00069 0.00054 0.00123 -0.00518 D17 0.00643 0.00002 -0.00037 -0.00013 -0.00050 0.00593 D18 -3.13848 0.00001 0.00057 0.00046 0.00103 -3.13745 D19 -3.13333 0.00000 -0.00091 -0.00050 -0.00141 -3.13474 D20 0.00495 0.00000 0.00003 0.00009 0.00012 0.00507 D21 0.00000 -0.00001 0.00003 -0.00029 -0.00026 -0.00025 D22 3.13541 -0.00006 -0.00259 -0.00228 -0.00486 3.13055 D23 -3.13838 -0.00001 -0.00088 -0.00086 -0.00174 -3.14012 D24 -0.00297 -0.00006 -0.00349 -0.00285 -0.00634 -0.00932 D25 0.38618 -0.00003 -0.00044 -0.00085 -0.00123 0.38495 D26 -3.03243 0.00000 0.00425 0.01799 0.02227 -3.01015 D27 -2.73245 0.00009 -0.00001 0.00580 0.00570 -2.72675 D28 -2.74907 0.00002 0.00225 0.00119 0.00349 -2.74558 D29 0.11550 0.00005 0.00693 0.02003 0.02700 0.14250 D30 0.41548 0.00014 0.00268 0.00784 0.01042 0.42590 D31 0.67193 0.00001 -0.00821 -0.00199 -0.01040 0.66153 D32 -0.36922 -0.00004 0.00007 -0.00112 -0.00076 -0.36998 D33 -2.44852 0.00013 -0.00777 0.00415 -0.00393 -2.45245 D34 2.79352 0.00008 0.00051 0.00503 0.00571 2.79922 D35 2.30352 -0.00007 0.02924 -0.00431 0.02480 2.32832 D36 -1.22427 0.00014 0.01330 0.00490 0.01806 -1.20621 D37 -0.55893 0.00002 0.00516 -0.00118 0.00393 -0.55501 D38 0.32595 -0.00001 -0.00274 -0.00551 -0.00825 0.31771 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.066024 0.001800 NO RMS Displacement 0.012638 0.001200 NO Predicted change in Energy=-9.198338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:02:55 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913067 0.225567 -0.274586 2 6 0 0.852440 0.392007 1.118328 3 6 0 2.017595 0.782827 1.809263 4 6 0 3.201790 0.991782 1.080405 5 6 0 3.186882 0.798276 -0.311402 6 7 0 2.061800 0.421633 -0.978538 7 1 0 2.000574 0.921207 2.887655 8 1 0 0.040166 -0.061237 -0.853051 9 1 0 -0.084936 0.222999 1.640393 10 1 0 4.129904 1.298800 1.553808 11 1 0 4.086899 0.948406 -0.899425 12 47 0 2.128773 0.153057 -3.240558 13 47 0 0.013675 0.248795 -5.093703 14 47 0 2.878697 -0.073672 -5.781369 15 47 0 5.011488 -0.448548 -4.062219 16 47 0 7.397873 -1.821272 -3.329021 17 47 0 6.909500 0.493215 -1.950453 18 47 0 6.912538 2.526681 -0.171926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404133 0.000000 3 C 2.423416 1.409864 0.000000 4 C 2.767912 2.424997 1.406135 0.000000 5 C 2.345120 2.767454 2.421713 1.405273 0.000000 6 N 1.361461 2.420801 2.811450 2.421548 1.361154 7 H 3.415605 2.174576 1.087367 2.171187 3.414148 8 H 1.085742 2.179807 3.422074 3.852657 3.306656 9 H 2.159436 1.086182 2.182329 3.421576 3.852953 10 H 3.852647 3.428365 2.189369 1.086170 2.149144 11 H 3.314533 3.852614 3.412687 2.169108 1.085514 12 Ag 3.206274 4.548188 5.090154 4.530513 3.180544 13 Ag 4.902381 6.270037 7.207762 6.988256 5.765551 14 Ag 5.854734 7.206136 7.687184 6.951513 5.547596 15 Ag 5.621178 6.696438 6.704774 5.638807 4.353434 16 Ag 7.454651 8.217068 7.882302 6.705477 5.805213 17 Ag 6.231963 6.790849 6.176575 4.814747 4.078901 18 Ag 6.426454 6.553348 5.561170 4.206412 4.109421 6 7 8 9 10 6 N 0.000000 7 H 3.898817 0.000000 8 H 2.082286 4.336045 0.000000 9 H 3.392158 2.528342 2.512709 0.000000 10 H 3.385151 2.540821 4.936459 4.350830 0.000000 11 H 2.093986 4.323826 4.171041 4.937723 2.478503 12 Ag 2.278893 6.177499 3.179370 5.359953 5.320075 13 Ag 4.599921 8.252393 4.252052 6.734868 7.888932 14 Ag 4.896921 8.769998 5.687331 7.997106 7.566639 15 Ag 4.355108 7.696920 5.929824 7.677520 5.947283 16 Ag 6.247325 8.677504 7.960150 9.212305 6.652555 17 Ag 4.944688 6.905651 6.978499 7.866977 4.544773 18 Ag 5.348973 6.005495 7.375008 7.586574 3.496985 11 12 13 14 15 11 H 0.000000 12 Ag 3.154005 0.000000 13 Ag 5.888342 2.813707 0.000000 14 Ag 5.132034 2.658856 2.963987 0.000000 15 Ag 3.579051 3.057303 5.150571 2.764925 0.000000 16 Ag 4.953443 5.627541 7.869285 5.430568 2.848997 17 Ag 3.046134 4.963409 7.582359 5.589692 2.991475 18 Ag 3.317294 6.159140 8.775361 7.382382 5.253604 16 17 18 16 Ag 0.000000 17 Ag 2.737848 0.000000 18 Ag 5.395136 2.701509 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1427978 0.0696811 0.0525097 Leave Link 202 at Wed Jul 16 03:03:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1749.8730807529 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:03:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18533. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:03:33 2008, MaxMem= 1009254400 cpu: 20.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:03:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.9909510718 Leave Link 401 at Wed Jul 16 03:04:04 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91793912894 DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91793912894 IErMin= 1 ErrMin= 3.18D-04 ErrMax= 3.18D-04 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 3.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=2.15D-03 OVMax= 4.15D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91803603887 Delta-E= -0.000096909928 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91803603887 IErMin= 2 ErrMin= 4.81D-05 ErrMax= 4.81D-05 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 3.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.107D+01 Coeff: -0.674D-01 0.107D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=3.59D-04 DE=-9.69D-05 OVMax= 8.62D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91803689408 Delta-E= -0.000000855212 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91803689408 IErMin= 2 ErrMin= 4.81D-05 ErrMax= 7.45D-05 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.614D+00 0.435D+00 Coeff: -0.485D-01 0.614D+00 0.435D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=2.59D-04 DE=-8.55D-07 OVMax= 6.20D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91803796384 Delta-E= -0.000001069761 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91803796384 IErMin= 4 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.121D+00 0.212D+00 0.679D+00 Coeff: -0.120D-01 0.121D+00 0.212D+00 0.679D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=5.79D-05 DE=-1.07D-06 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91803802031 Delta-E= -0.000000056471 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91803802031 IErMin= 5 ErrMin= 5.76D-06 ErrMax= 5.76D-06 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.109D-01 0.876D-01 0.378D+00 0.526D+00 Coeff: -0.223D-02 0.109D-01 0.876D-01 0.378D+00 0.526D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.45D-05 DE=-5.65D-08 OVMax= 5.45D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91803803196 Delta-E= -0.000000011647 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91803803196 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-03-0.171D-01 0.224D-01 0.121D+00 0.295D+00 0.578D+00 Coeff: 0.836D-03-0.171D-01 0.224D-01 0.121D+00 0.295D+00 0.578D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=9.62D-06 DE=-1.16D-08 OVMax= 2.64D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91803803360 Delta-E= -0.000000001645 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91803803360 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.968D-02 0.214D-02 0.187D-01 0.831D-01 0.255D+00 Coeff-Com: 0.650D+00 Coeff: 0.651D-03-0.968D-02 0.214D-02 0.187D-01 0.831D-01 0.255D+00 Coeff: 0.650D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=3.34D-06 DE=-1.65D-09 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91803803374 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91803803374 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 6.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.235D-02-0.973D-03-0.312D-02-0.121D-02 0.282D-01 Coeff-Com: 0.350D+00 0.629D+00 Coeff: 0.190D-03-0.235D-02-0.973D-03-0.312D-02-0.121D-02 0.282D-01 Coeff: 0.350D+00 0.629D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=1.41D-06 DE=-1.39D-10 OVMax= 6.71D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91803803376 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91803803376 IErMin= 9 ErrMin= 6.61D-08 ErrMax= 6.61D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-05 0.147D-03-0.254D-03-0.245D-02-0.106D-01-0.225D-01 Coeff-Com: 0.712D-01 0.307D+00 0.658D+00 Coeff: 0.443D-05 0.147D-03-0.254D-03-0.245D-02-0.106D-01-0.225D-01 Coeff: 0.712D-01 0.307D+00 0.658D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=5.86D-07 DE=-1.50D-11 OVMax= 3.19D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91803803377 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91803803377 IErMin=10 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 4.75D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.449D-03 0.317D-05-0.137D-02-0.798D-02-0.216D-01 Coeff-Com: -0.610D-03 0.116D+00 0.418D+00 0.497D+00 Coeff: -0.245D-04 0.449D-03 0.317D-05-0.137D-02-0.798D-02-0.216D-01 Coeff: -0.610D-03 0.116D+00 0.418D+00 0.497D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=2.95D-07 DE=-1.59D-11 OVMax= 9.82D-07 SCF Done: E(RB+HF-LYP) = -1268.91803803 A.U. after 10 cycles Convg = 0.9342D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244876656613D+02 PE=-6.288987651374D+03 EE= 2.645708866926D+03 Leave Link 502 at Wed Jul 16 03:06:05 2008, MaxMem= 1009254400 cpu: 440.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18533. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:06:24 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:06:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:07:40 2008, MaxMem= 1009254400 cpu: 216.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.07265520D+00-8.14549920D-01 7.23969122D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014163 0.000017781 -0.000051151 2 6 0.000112432 0.000056722 0.000101189 3 6 -0.000074509 -0.000128229 -0.000101716 4 6 -0.000104880 0.000061147 0.000166984 5 6 -0.000154462 -0.000064965 -0.000170733 6 7 -0.000199297 0.000000076 0.000359160 7 1 -0.000029204 0.000016214 -0.000033162 8 1 0.000085327 0.000013442 0.000019660 9 1 0.000008338 -0.000013082 -0.000025736 10 1 0.000012474 -0.000010449 -0.000117761 11 1 0.000014216 0.000004031 0.000052215 12 47 0.000599841 0.000090545 -0.000009059 13 47 -0.000097007 0.000006939 0.000067259 14 47 0.000046589 -0.000155988 -0.000101972 15 47 0.000141995 -0.000012018 -0.000115729 16 47 -0.000401760 0.000221477 -0.000036550 17 47 0.000030250 -0.000113142 -0.000051968 18 47 -0.000004506 0.000009499 0.000049069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599841 RMS 0.000138884 Leave Link 716 at Wed Jul 16 03:07:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000528968 RMS 0.000124505 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Trust test= 1.46D+00 RLast= 5.88D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00137 0.00152 0.00300 0.00583 0.00859 Eigenvalues --- 0.01059 0.01523 0.01909 0.01955 0.01998 Eigenvalues --- 0.02010 0.02033 0.02083 0.02171 0.02393 Eigenvalues --- 0.02809 0.03896 0.05379 0.06506 0.07016 Eigenvalues --- 0.07886 0.08689 0.09370 0.09598 0.10191 Eigenvalues --- 0.11733 0.16003 0.16008 0.16027 0.16240 Eigenvalues --- 0.16595 0.21703 0.22037 0.22864 0.24040 Eigenvalues --- 0.24964 0.27033 0.34947 0.34984 0.35201 Eigenvalues --- 0.35395 0.35586 0.41305 0.42084 0.44567 Eigenvalues --- 0.45658 0.51338 0.559441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01395444D-05. Quartic linear search produced a step of 0.88692. Iteration 1 RMS(Cart)= 0.01395190 RMS(Int)= 0.00017329 Iteration 2 RMS(Cart)= 0.00052919 RMS(Int)= 0.00008291 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00008291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65343 -0.00003 0.00002 -0.00001 0.00002 2.65344 R2 2.57279 -0.00010 -0.00003 -0.00009 -0.00012 2.57267 R3 2.05175 -0.00008 -0.00005 -0.00009 -0.00014 2.05162 R4 2.66426 -0.00018 -0.00014 -0.00014 -0.00028 2.66398 R5 2.05259 -0.00002 -0.00002 -0.00002 -0.00004 2.05254 R6 2.65721 -0.00004 -0.00003 -0.00005 -0.00008 2.65712 R7 2.05483 -0.00003 -0.00001 -0.00003 -0.00004 2.05479 R8 2.65558 0.00002 -0.00018 0.00005 -0.00013 2.65545 R9 2.05256 -0.00004 0.00010 -0.00002 0.00008 2.05265 R10 2.57221 -0.00022 0.00012 -0.00021 -0.00009 2.57212 R11 2.05132 -0.00002 -0.00003 0.00001 -0.00002 2.05130 R12 4.30648 0.00020 -0.00108 0.00132 0.00024 4.30673 R13 5.31714 0.00002 0.00682 0.00077 0.00760 5.32474 R14 5.02451 0.00018 -0.00139 0.00064 -0.00077 5.02374 R15 5.77747 -0.00015 -0.00528 -0.00228 -0.00757 5.76990 R16 5.60112 0.00003 -0.01113 -0.00048 -0.01164 5.58948 R17 5.22495 -0.00013 0.00559 -0.00063 0.00501 5.22996 R18 5.38382 -0.00040 0.00536 -0.00494 0.00034 5.38417 R19 5.65307 0.00003 0.00294 0.00011 0.00302 5.65609 R20 5.17378 -0.00011 0.00558 -0.00059 0.00510 5.17888 R21 5.10511 0.00004 -0.00252 0.00018 -0.00234 5.10277 A1 2.13209 0.00004 0.00019 0.00003 0.00022 2.13232 A2 2.12366 0.00001 -0.00011 0.00006 -0.00006 2.12360 A3 2.02741 -0.00005 -0.00007 -0.00009 -0.00017 2.02724 A4 2.07525 -0.00002 0.00001 -0.00002 0.00000 2.07525 A5 2.08935 -0.00001 -0.00016 -0.00008 -0.00024 2.08911 A6 2.11858 0.00003 0.00015 0.00010 0.00024 2.11882 A7 2.07505 -0.00002 -0.00013 -0.00003 -0.00016 2.07490 A8 2.10409 -0.00001 0.00012 -0.00005 0.00007 2.10416 A9 2.10405 0.00003 0.00001 0.00008 0.00009 2.10413 A10 2.07599 0.00002 0.00012 0.00003 0.00015 2.07614 A11 2.13613 0.00011 0.00061 0.00043 0.00103 2.13717 A12 2.07106 -0.00012 -0.00072 -0.00046 -0.00118 2.06987 A13 2.13211 -0.00002 0.00012 -0.00004 0.00008 2.13219 A14 2.10444 -0.00004 -0.00073 -0.00027 -0.00101 2.10343 A15 2.04664 0.00006 0.00062 0.00032 0.00093 2.04757 A16 2.07583 0.00000 -0.00030 0.00002 -0.00028 2.07555 A17 2.11888 -0.00010 0.00124 -0.00030 0.00094 2.11981 A18 2.08842 0.00010 -0.00097 0.00027 -0.00071 2.08771 A19 2.24931 -0.00050 -0.00433 -0.00190 -0.00641 2.24290 A20 2.88345 0.00053 0.00907 0.00315 0.01209 2.89555 A21 1.89406 0.00053 0.00540 0.00203 0.00755 1.90161 A22 2.13942 -0.00003 -0.00121 -0.00028 -0.00150 2.13793 A23 2.23460 -0.00005 0.00131 -0.00047 0.00083 2.23542 A24 2.52428 -0.00011 0.01083 -0.00084 0.01010 2.53439 A25 1.92471 -0.00001 -0.00355 -0.00128 -0.00472 1.92000 A26 2.62897 -0.00009 -0.00361 -0.00117 -0.00475 2.62422 A27 2.65871 0.00011 0.00260 0.00171 0.00423 2.66294 A28 2.34959 0.00004 0.00173 0.00029 0.00187 2.35147 A29 2.88639 0.00000 0.00089 0.00022 0.00096 2.88735 D1 0.00682 0.00001 0.00014 -0.00047 -0.00033 0.00649 D2 -3.13936 0.00001 0.00013 -0.00007 0.00006 -3.13930 D3 -3.12710 0.00000 -0.00013 -0.00025 -0.00037 -3.12747 D4 0.00990 0.00000 -0.00013 0.00015 0.00002 0.00992 D5 -0.00623 -0.00001 0.00038 0.00020 0.00058 -0.00565 D6 -3.13684 0.00001 0.00455 0.00088 0.00543 -3.13141 D7 3.12808 0.00000 0.00063 -0.00001 0.00062 3.12871 D8 -0.00252 0.00002 0.00480 0.00067 0.00547 0.00295 D9 -0.00093 0.00000 -0.00081 0.00071 -0.00010 -0.00102 D10 3.13974 -0.00002 -0.00011 -0.00023 -0.00034 3.13940 D11 -3.13785 0.00001 -0.00080 0.00030 -0.00049 -3.13834 D12 0.00282 -0.00002 -0.00010 -0.00064 -0.00073 0.00208 D13 -0.00514 -0.00002 0.00095 -0.00070 0.00025 -0.00489 D14 3.13548 -0.00001 0.00179 -0.00003 0.00176 3.13725 D15 3.13738 0.00000 0.00025 0.00024 0.00049 3.13787 D16 -0.00518 0.00001 0.00109 0.00091 0.00200 -0.00318 D17 0.00593 0.00003 -0.00045 0.00044 0.00000 0.00593 D18 -3.13745 0.00001 0.00091 0.00082 0.00173 -3.13571 D19 -3.13474 0.00002 -0.00125 -0.00020 -0.00145 -3.13619 D20 0.00507 0.00000 0.00011 0.00017 0.00028 0.00536 D21 -0.00025 -0.00001 -0.00023 -0.00018 -0.00041 -0.00066 D22 3.13055 -0.00003 -0.00431 -0.00086 -0.00516 3.12539 D23 -3.14012 0.00001 -0.00154 -0.00055 -0.00209 3.14097 D24 -0.00932 -0.00001 -0.00563 -0.00122 -0.00684 -0.01616 D25 0.38495 -0.00001 -0.00109 -0.00170 -0.00269 0.38226 D26 -3.01015 0.00001 0.01975 0.01457 0.03441 -2.97574 D27 -2.72675 0.00005 0.00505 0.00389 0.00874 -2.71801 D28 -2.74558 0.00001 0.00310 -0.00102 0.00219 -2.74339 D29 0.14250 0.00003 0.02395 0.01526 0.03929 0.18179 D30 0.42590 0.00007 0.00924 0.00458 0.01362 0.43952 D31 0.66153 0.00001 -0.00922 -0.00183 -0.01110 0.65043 D32 -0.36998 -0.00003 -0.00068 -0.00090 -0.00118 -0.37116 D33 -2.45245 0.00008 -0.00349 0.00337 -0.00038 -2.45283 D34 2.79922 0.00004 0.00506 0.00431 0.00954 2.80876 D35 2.32832 -0.00012 0.02200 -0.00332 0.01857 2.34689 D36 -1.20621 0.00016 0.01602 0.00450 0.02029 -1.18592 D37 -0.55501 0.00004 0.00348 0.00196 0.00547 -0.54953 D38 0.31771 0.00005 -0.00731 -0.00168 -0.00906 0.30865 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.069437 0.001800 NO RMS Displacement 0.014438 0.001200 NO Predicted change in Energy=-8.883415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:08:02 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915689 0.220149 -0.274413 2 6 0 0.849483 0.389334 1.117925 3 6 0 2.009627 0.789575 1.811589 4 6 0 3.194587 1.004730 1.085871 5 6 0 3.185376 0.808167 -0.305487 6 7 0 2.065018 0.422689 -0.975425 7 1 0 1.988221 0.930602 2.889538 8 1 0 0.046713 -0.074196 -0.854858 9 1 0 -0.088393 0.214745 1.637203 10 1 0 4.120126 1.317569 1.560601 11 1 0 4.087186 0.961697 -0.889852 12 47 0 2.140043 0.159971 -3.238011 13 47 0 0.014711 0.248440 -5.085914 14 47 0 2.870055 -0.083748 -5.782620 15 47 0 5.013130 -0.452206 -4.070621 16 47 0 7.413504 -1.815731 -3.365765 17 47 0 6.913303 0.479337 -1.954009 18 47 0 6.920345 2.499400 -0.162150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404140 0.000000 3 C 2.423293 1.409715 0.000000 4 C 2.767546 2.424717 1.406090 0.000000 5 C 2.344826 2.767294 2.421722 1.405204 0.000000 6 N 1.361396 2.420899 2.811605 2.421495 1.361107 7 H 3.415501 2.174467 1.087346 2.171181 3.414140 8 H 1.085669 2.179719 3.421853 3.852223 3.306294 9 H 2.159279 1.086160 2.182322 3.421404 3.852760 10 H 3.852274 3.428511 2.189972 1.086213 2.148378 11 H 3.314671 3.852465 3.412280 2.168424 1.085502 12 Ag 3.207114 4.548882 5.090370 4.530081 3.180028 13 Ag 4.895212 6.261334 7.200560 6.983875 5.763583 14 Ag 5.852542 7.205834 7.692532 6.961773 5.558231 15 Ag 5.626036 6.705606 6.720375 5.658548 4.370979 16 Ag 7.478160 8.249374 7.924298 6.750654 5.841851 17 Ag 6.233746 6.798146 6.190478 4.831745 4.089401 18 Ag 6.423666 6.553346 5.561861 4.203911 4.102537 6 7 8 9 10 6 N 0.000000 7 H 3.898950 0.000000 8 H 2.082063 4.335848 0.000000 9 H 3.392086 2.528462 2.512392 0.000000 10 H 3.384628 2.541817 4.936005 4.351290 0.000000 11 H 2.094520 4.323240 4.171297 4.937550 2.476378 12 Ag 2.279022 6.177684 3.180610 5.360657 5.318593 13 Ag 4.596764 8.244266 4.243459 6.723992 7.885025 14 Ag 4.900376 8.775697 5.679277 7.993453 7.579529 15 Ag 4.363145 7.714016 5.928686 7.684375 5.969943 16 Ag 6.271407 8.723810 7.975413 9.242889 6.703208 17 Ag 4.946383 6.922429 6.976001 7.873409 4.566942 18 Ag 5.343065 6.008309 7.372250 7.588131 3.493683 11 12 13 14 15 11 H 0.000000 12 Ag 3.154042 0.000000 13 Ag 5.890732 2.817731 0.000000 14 Ag 5.149131 2.658450 2.957827 0.000000 15 Ag 3.601914 3.053297 5.148389 2.767575 0.000000 16 Ag 4.990857 5.632860 7.871585 5.429906 2.849179 17 Ag 3.058111 4.953248 7.579757 5.596712 2.993072 18 Ag 3.304675 6.146962 8.774854 7.393727 5.256006 16 17 18 16 Ag 0.000000 17 Ag 2.740547 0.000000 18 Ag 5.396918 2.700272 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1425310 0.0698249 0.0523819 Leave Link 202 at Wed Jul 16 03:08:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1749.3213731124 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:08:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4479 LenP2D= 18527. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:08:40 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:08:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.3963773308 Leave Link 401 at Wed Jul 16 03:09:11 2008, MaxMem= 1009254400 cpu: 37.8 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91790574178 DIIS: error= 4.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91790574178 IErMin= 1 ErrMin= 4.58D-04 ErrMax= 4.58D-04 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 5.07D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.05D-03 OVMax= 3.64D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91804840259 Delta-E= -0.000142660809 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91804840259 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 5.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-01 0.107D+01 Coeff: -0.714D-01 0.107D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=4.95D-04 DE=-1.43D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91804940903 Delta-E= -0.000001006438 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91804940903 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.625D+00 0.425D+00 Coeff: -0.502D-01 0.625D+00 0.425D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.63D-06 MaxDP=3.41D-04 DE=-1.01D-06 OVMax= 7.34D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91805099909 Delta-E= -0.000001590064 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91805099909 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.142D+00 0.215D+00 0.656D+00 Coeff: -0.135D-01 0.142D+00 0.215D+00 0.656D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=7.37D-05 DE=-1.59D-06 OVMax= 2.31D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91805107668 Delta-E= -0.000000077585 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91805107668 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.202D-01 0.953D-01 0.401D+00 0.486D+00 Coeff: -0.296D-02 0.202D-01 0.953D-01 0.401D+00 0.486D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=3.72D-05 DE=-7.76D-08 OVMax= 4.94D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91805109627 Delta-E= -0.000000019592 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91805109627 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.116D-01 0.281D-01 0.144D+00 0.285D+00 0.555D+00 Coeff: 0.397D-03-0.116D-01 0.281D-01 0.144D+00 0.285D+00 0.555D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.58D-05 DE=-1.96D-08 OVMax= 2.55D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91805109868 Delta-E= -0.000000002407 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91805109868 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.104D-01 0.408D-02 0.330D-01 0.103D+00 0.339D+00 Coeff-Com: 0.531D+00 Coeff: 0.670D-03-0.104D-01 0.408D-02 0.330D-01 0.103D+00 0.339D+00 Coeff: 0.531D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=5.48D-06 DE=-2.41D-09 OVMax= 9.75D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91805109905 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91805109905 IErMin= 8 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.361D-02-0.153D-02-0.508D-03 0.117D-01 0.865D-01 Coeff-Com: 0.259D+00 0.648D+00 Coeff: 0.273D-03-0.361D-02-0.153D-02-0.508D-03 0.117D-01 0.865D-01 Coeff: 0.259D+00 0.648D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=2.27D-06 DE=-3.75D-10 OVMax= 7.07D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91805109909 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91805109909 IErMin= 9 ErrMin= 9.38D-08 ErrMax= 9.38D-08 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.344D-03-0.586D-03-0.210D-02-0.521D-02-0.485D-02 Coeff-Com: 0.439D-01 0.298D+00 0.671D+00 Coeff: 0.368D-04-0.344D-03-0.586D-03-0.210D-02-0.521D-02-0.485D-02 Coeff: 0.439D-01 0.298D+00 0.671D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=9.10D-07 DE=-3.96D-11 OVMax= 3.68D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91805109911 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91805109911 IErMin=10 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 5.76D-13 BMatP= 2.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.336D-03-0.478D-04-0.118D-02-0.522D-02-0.167D-01 Coeff-Com: -0.144D-01 0.727D-01 0.385D+00 0.580D+00 Coeff: -0.183D-04 0.336D-03-0.478D-04-0.118D-02-0.522D-02-0.167D-01 Coeff: -0.144D-01 0.727D-01 0.385D+00 0.580D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=2.50D-07 DE=-2.14D-11 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -1268.91805110 A.U. after 10 cycles Convg = 0.9185D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244881545446D+02 PE=-6.287883997864D+03 EE= 2.645156419108D+03 Leave Link 502 at Wed Jul 16 03:11:12 2008, MaxMem= 1009254400 cpu: 440.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4479 LenP2D= 18527. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:11:31 2008, MaxMem= 1009254400 cpu: 33.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:11:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:12:47 2008, MaxMem= 1009254400 cpu: 216.1 (Enter /share/apps//g03/l716.exe) Dipole =-9.08529485D+00-7.92438404D-01 7.24476145D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053820 0.000001148 -0.000097004 2 6 0.000055807 -0.000011813 0.000029672 3 6 -0.000002144 -0.000026069 -0.000017999 4 6 0.000002940 0.000004146 0.000117529 5 6 -0.000083742 -0.000140227 -0.000096836 6 7 -0.000151779 0.000153911 0.000283377 7 1 -0.000022773 -0.000007588 -0.000013536 8 1 0.000032233 0.000022889 -0.000003621 9 1 0.000004409 -0.000002724 -0.000004884 10 1 -0.000058185 0.000011963 -0.000012315 11 1 -0.000008310 0.000026669 -0.000057622 12 47 0.000590798 -0.000065040 -0.000039809 13 47 -0.000120768 0.000029026 0.000104277 14 47 0.000154417 -0.000142815 0.000001680 15 47 0.000075140 0.000025153 -0.000125856 16 47 -0.000447063 0.000384358 0.000082127 17 47 0.000054961 -0.000361161 -0.000282818 18 47 -0.000022121 0.000098174 0.000133638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590798 RMS 0.000152013 Leave Link 716 at Wed Jul 16 03:12:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000477385 RMS 0.000120361 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.47D+00 RLast= 7.06D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00112 0.00146 0.00298 0.00526 0.00809 Eigenvalues --- 0.01071 0.01591 0.01907 0.01954 0.01997 Eigenvalues --- 0.02011 0.02031 0.02084 0.02167 0.02380 Eigenvalues --- 0.02805 0.03364 0.05337 0.06443 0.07000 Eigenvalues --- 0.08195 0.08700 0.09347 0.09763 0.09894 Eigenvalues --- 0.11535 0.15952 0.16008 0.16011 0.16172 Eigenvalues --- 0.16292 0.20532 0.22038 0.22812 0.24268 Eigenvalues --- 0.25117 0.25921 0.34957 0.35001 0.35202 Eigenvalues --- 0.35456 0.35555 0.41366 0.42100 0.44563 Eigenvalues --- 0.45942 0.51353 0.551691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08002554D-05. Quartic linear search produced a step of 0.94570. Iteration 1 RMS(Cart)= 0.01626489 RMS(Int)= 0.00027212 Iteration 2 RMS(Cart)= 0.00086861 RMS(Int)= 0.00012823 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00012823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65344 -0.00001 0.00001 -0.00001 0.00001 2.65345 R2 2.57267 -0.00005 -0.00012 -0.00006 -0.00018 2.57248 R3 2.05162 -0.00003 -0.00013 -0.00006 -0.00019 2.05143 R4 2.66398 -0.00006 -0.00027 -0.00008 -0.00035 2.66363 R5 2.05254 -0.00001 -0.00004 -0.00001 -0.00005 2.05249 R6 2.65712 -0.00002 -0.00008 -0.00005 -0.00013 2.65700 R7 2.05479 -0.00001 -0.00004 -0.00002 -0.00006 2.05473 R8 2.65545 0.00010 -0.00012 0.00010 -0.00003 2.65542 R9 2.05265 -0.00005 0.00008 -0.00004 0.00004 2.05268 R10 2.57212 -0.00015 -0.00008 -0.00017 -0.00026 2.57186 R11 2.05130 0.00003 -0.00002 0.00004 0.00001 2.05132 R12 4.30673 0.00014 0.00023 0.00094 0.00117 4.30790 R13 5.32474 -0.00002 0.00719 0.00139 0.00860 5.33335 R14 5.02374 0.00011 -0.00073 -0.00004 -0.00077 5.02297 R15 5.76990 -0.00020 -0.00716 -0.00355 -0.01074 5.75915 R16 5.58948 0.00009 -0.01101 -0.00210 -0.01316 5.57632 R17 5.22996 -0.00021 0.00474 -0.00124 0.00357 5.23353 R18 5.38417 -0.00041 0.00033 -0.00555 -0.00528 5.37889 R19 5.65609 -0.00003 0.00285 -0.00052 0.00229 5.65838 R20 5.17888 -0.00029 0.00482 -0.00211 0.00282 5.18170 R21 5.10277 0.00016 -0.00221 0.00110 -0.00111 5.10167 A1 2.13232 -0.00001 0.00021 -0.00004 0.00017 2.13249 A2 2.12360 0.00002 -0.00005 0.00012 0.00006 2.12367 A3 2.02724 -0.00001 -0.00016 -0.00008 -0.00023 2.02701 A4 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 A5 2.08911 0.00000 -0.00023 -0.00003 -0.00025 2.08886 A6 2.11882 0.00000 0.00023 0.00003 0.00026 2.11908 A7 2.07490 0.00000 -0.00015 0.00001 -0.00014 2.07475 A8 2.10416 -0.00002 0.00007 -0.00007 0.00000 2.10416 A9 2.10413 0.00002 0.00008 0.00006 0.00014 2.10427 A10 2.07614 -0.00001 0.00014 0.00001 0.00016 2.07630 A11 2.13717 -0.00001 0.00098 0.00014 0.00112 2.13829 A12 2.06987 0.00002 -0.00112 -0.00016 -0.00128 2.06860 A13 2.13219 -0.00004 0.00007 -0.00009 -0.00002 2.13217 A14 2.10343 0.00007 -0.00095 -0.00007 -0.00102 2.10240 A15 2.04757 -0.00003 0.00088 0.00016 0.00104 2.04861 A16 2.07555 0.00006 -0.00027 0.00011 -0.00016 2.07539 A17 2.11981 -0.00017 0.00088 -0.00047 0.00041 2.12023 A18 2.08771 0.00011 -0.00067 0.00036 -0.00031 2.08740 A19 2.24290 -0.00047 -0.00606 -0.00276 -0.00913 2.23377 A20 2.89555 0.00047 0.01144 0.00412 0.01532 2.91086 A21 1.90161 0.00048 0.00714 0.00310 0.01044 1.91206 A22 2.13793 -0.00001 -0.00142 -0.00049 -0.00193 2.13599 A23 2.23542 -0.00005 0.00078 -0.00011 0.00064 2.23606 A24 2.53439 -0.00015 0.00956 0.00035 0.01006 2.54444 A25 1.92000 0.00000 -0.00446 -0.00124 -0.00562 1.91438 A26 2.62422 -0.00005 -0.00450 -0.00123 -0.00556 2.61866 A27 2.66294 0.00011 0.00400 0.00166 0.00543 2.66837 A28 2.35147 -0.00001 0.00177 0.00008 0.00179 2.35326 A29 2.88735 0.00003 0.00091 0.00010 0.00094 2.88829 D1 0.00649 0.00002 -0.00031 0.00098 0.00067 0.00717 D2 -3.13930 0.00001 0.00006 0.00042 0.00048 -3.13882 D3 -3.12747 0.00001 -0.00035 0.00037 0.00002 -3.12745 D4 0.00992 0.00000 0.00002 -0.00019 -0.00017 0.00975 D5 -0.00565 -0.00001 0.00055 -0.00041 0.00014 -0.00552 D6 -3.13141 -0.00003 0.00513 -0.00100 0.00413 -3.12728 D7 3.12871 0.00000 0.00059 0.00017 0.00076 3.12947 D8 0.00295 -0.00002 0.00518 -0.00042 0.00475 0.00770 D9 -0.00102 0.00000 -0.00009 -0.00095 -0.00104 -0.00207 D10 3.13940 -0.00002 -0.00032 -0.00046 -0.00078 3.13862 D11 -3.13834 0.00001 -0.00047 -0.00038 -0.00085 -3.13919 D12 0.00208 -0.00001 -0.00069 0.00011 -0.00059 0.00150 D13 -0.00489 -0.00001 0.00024 0.00040 0.00064 -0.00425 D14 3.13725 -0.00002 0.00167 0.00025 0.00191 3.13916 D15 3.13787 0.00000 0.00047 -0.00009 0.00038 3.13825 D16 -0.00318 -0.00001 0.00189 -0.00024 0.00165 -0.00153 D17 0.00593 0.00002 0.00000 0.00018 0.00017 0.00610 D18 -3.13571 -0.00001 0.00164 -0.00024 0.00140 -3.13431 D19 -3.13619 0.00003 -0.00137 0.00033 -0.00104 -3.13723 D20 0.00536 0.00000 0.00027 -0.00009 0.00018 0.00554 D21 -0.00066 -0.00001 -0.00039 -0.00018 -0.00057 -0.00123 D22 3.12539 0.00001 -0.00488 0.00039 -0.00448 3.12091 D23 3.14097 0.00002 -0.00198 0.00022 -0.00176 3.13921 D24 -0.01616 0.00003 -0.00647 0.00079 -0.00567 -0.02183 D25 0.38226 0.00000 -0.00254 -0.00363 -0.00598 0.37628 D26 -2.97574 0.00002 0.03255 0.01027 0.04298 -2.93277 D27 -2.71801 0.00001 0.00827 0.00063 0.00854 -2.70947 D28 -2.74339 -0.00002 0.00207 -0.00423 -0.00196 -2.74535 D29 0.18179 0.00000 0.03716 0.00967 0.04700 0.22879 D30 0.43952 -0.00001 0.01288 0.00004 0.01256 0.45209 D31 0.65043 0.00000 -0.01049 -0.00254 -0.01296 0.63747 D32 -0.37116 -0.00003 -0.00111 -0.00077 -0.00127 -0.37243 D33 -2.45283 0.00002 -0.00036 0.00149 0.00082 -2.45201 D34 2.80876 -0.00001 0.00902 0.00326 0.01252 2.82128 D35 2.34689 -0.00015 0.01756 0.00023 0.01768 2.36458 D36 -1.18592 0.00017 0.01919 0.00521 0.02401 -1.16191 D37 -0.54953 0.00006 0.00518 0.00503 0.01030 -0.53923 D38 0.30865 0.00008 -0.00856 0.00148 -0.00719 0.30146 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.083879 0.001800 NO RMS Displacement 0.017068 0.001200 NO Predicted change in Energy=-9.206207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:13:09 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918905 0.216802 -0.275130 2 6 0 0.845193 0.387562 1.116642 3 6 0 1.999238 0.796753 1.814870 4 6 0 3.186156 1.017719 1.094247 5 6 0 3.184755 0.818633 -0.296768 6 7 0 2.069997 0.425424 -0.971262 7 1 0 1.971774 0.939905 2.892371 8 1 0 0.054742 -0.084328 -0.859087 9 1 0 -0.093954 0.207383 1.631638 10 1 0 4.108476 1.335888 1.571736 11 1 0 4.089277 0.975601 -0.876019 12 47 0 2.155710 0.167736 -3.234671 13 47 0 0.016157 0.242699 -5.073688 14 47 0 2.859942 -0.097961 -5.783915 15 47 0 5.015881 -0.455339 -4.082697 16 47 0 7.428881 -1.807011 -3.410152 17 47 0 6.919741 0.465804 -1.963134 18 47 0 6.927854 2.467250 -0.151381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404145 0.000000 3 C 2.423131 1.409531 0.000000 4 C 2.767145 2.424399 1.406022 0.000000 5 C 2.344514 2.767147 2.421764 1.405190 0.000000 6 N 1.361300 2.420935 2.811659 2.421353 1.360971 7 H 3.415330 2.174277 1.087316 2.171181 3.414182 8 H 1.085570 2.179679 3.421610 3.851724 3.305832 9 H 2.159105 1.086131 2.182288 3.421192 3.852571 10 H 3.851835 3.428622 2.190586 1.086233 2.147584 11 H 3.314831 3.852347 3.411910 2.167798 1.085510 12 Ag 3.207955 4.549693 5.090973 4.530322 3.180232 13 Ag 4.882804 6.247277 7.189701 6.978035 5.761135 14 Ag 5.849223 7.205043 7.699536 6.975691 5.572651 15 Ag 5.633343 6.718500 6.741599 5.684940 4.394233 16 Ag 7.503598 8.285709 7.972545 6.802164 5.882158 17 Ag 6.238702 6.811115 6.212423 4.857144 4.105044 18 Ag 6.417734 6.552233 5.563090 4.201552 4.092660 6 7 8 9 10 6 N 0.000000 7 H 3.898975 0.000000 8 H 2.081751 4.335609 0.000000 9 H 3.391949 2.528491 2.512154 0.000000 10 H 3.383959 2.542907 4.935451 4.351727 0.000000 11 H 2.095056 4.322714 4.171476 4.937401 2.474202 12 Ag 2.279642 6.178245 3.181352 5.361298 5.317839 13 Ag 4.591464 8.232170 4.227445 6.706322 7.880596 14 Ag 4.905055 8.783163 5.667739 7.988063 7.597392 15 Ag 4.374356 7.737239 5.928086 7.694363 6.000374 16 Ag 6.296792 8.777663 7.990839 9.277418 6.761813 17 Ag 4.950299 6.948603 6.974940 7.885498 4.599517 18 Ag 5.332920 6.013314 7.365533 7.588936 3.492565 11 12 13 14 15 11 H 0.000000 12 Ag 3.155086 0.000000 13 Ag 5.894733 2.822285 0.000000 14 Ag 5.172161 2.658042 2.950862 0.000000 15 Ag 3.631662 3.047613 5.144566 2.769464 0.000000 16 Ag 5.031672 5.633539 7.868745 5.425017 2.846385 17 Ag 3.074612 4.939802 7.575276 5.603407 2.994284 18 Ag 3.287497 6.129258 8.772075 7.406326 5.258556 16 17 18 16 Ag 0.000000 17 Ag 2.742039 0.000000 18 Ag 5.398141 2.699685 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1422250 0.0700527 0.0522569 Leave Link 202 at Wed Jul 16 03:13:20 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1748.9331416664 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:13:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4479 LenP2D= 18519. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:13:47 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:13:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.4618746933 Leave Link 401 at Wed Jul 16 03:14:18 2008, MaxMem= 1009254400 cpu: 37.7 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91789513901 DIIS: error= 4.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91789513901 IErMin= 1 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 6.28D-05 BMatP= 6.28D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.39D-03 OVMax= 4.07D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91806181634 Delta-E= -0.000166677337 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91806181634 IErMin= 2 ErrMin= 6.24D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.106D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=6.97D-04 DE=-1.67D-04 OVMax= 1.73D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91806182659 Delta-E= -0.000000010241 Rises=F Damp=F DIIS: error= 8.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91806182659 IErMin= 2 ErrMin= 6.24D-05 ErrMax= 8.74D-05 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.654D+00 0.394D+00 Coeff: -0.479D-01 0.654D+00 0.394D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=4.76D-04 DE=-1.02D-08 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91806495071 Delta-E= -0.000003124126 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91806495071 IErMin= 4 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.172D+00 0.180D+00 0.662D+00 Coeff: -0.147D-01 0.172D+00 0.180D+00 0.662D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=9.29D-05 DE=-3.12D-06 OVMax= 2.95D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91806502654 Delta-E= -0.000000075828 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91806502654 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.253D-01 0.703D-01 0.431D+00 0.477D+00 Coeff: -0.322D-02 0.253D-01 0.703D-01 0.431D+00 0.477D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=4.76D-05 DE=-7.58D-08 OVMax= 6.43D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91806505883 Delta-E= -0.000000032286 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91806505883 IErMin= 6 ErrMin= 5.37D-06 ErrMax= 5.37D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.111D-01 0.190D-01 0.165D+00 0.270D+00 0.556D+00 Coeff: 0.272D-03-0.111D-01 0.190D-01 0.165D+00 0.270D+00 0.556D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=1.59D-05 DE=-3.23D-08 OVMax= 3.06D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91806506185 Delta-E= -0.000000003029 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91806506185 IErMin= 7 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.113D-01 0.124D-02 0.382D-01 0.923D-01 0.340D+00 Coeff-Com: 0.539D+00 Coeff: 0.676D-03-0.113D-01 0.124D-02 0.382D-01 0.923D-01 0.340D+00 Coeff: 0.539D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=5.97D-06 DE=-3.03D-09 OVMax= 1.46D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91806506244 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91806506244 IErMin= 8 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.347D-02-0.167D-02-0.884D-03 0.611D-02 0.690D-01 Coeff-Com: 0.218D+00 0.713D+00 Coeff: 0.249D-03-0.347D-02-0.167D-02-0.884D-03 0.611D-02 0.690D-01 Coeff: 0.218D+00 0.713D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=2.75D-06 DE=-5.84D-10 OVMax= 8.25D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91806506247 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91806506247 IErMin= 9 ErrMin= 8.63D-08 ErrMax= 8.63D-08 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.367D-03-0.502D-03-0.236D-02-0.505D-02-0.647D-02 Coeff-Com: 0.334D-01 0.344D+00 0.637D+00 Coeff: 0.376D-04-0.367D-03-0.502D-03-0.236D-02-0.505D-02-0.647D-02 Coeff: 0.334D-01 0.344D+00 0.637D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=1.11D-06 DE=-3.41D-11 OVMax= 4.51D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91806506247 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91806506247 IErMin=10 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 8.24D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.341D-03-0.159D-04-0.144D-02-0.470D-02-0.166D-01 Coeff-Com: -0.157D-01 0.927D-01 0.381D+00 0.564D+00 Coeff: -0.165D-04 0.341D-03-0.159D-04-0.144D-02-0.470D-02-0.166D-01 Coeff: -0.157D-01 0.927D-01 0.381D+00 0.564D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.94D-07 DE= 6.82D-12 OVMax= 1.24D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91806506248 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91806506248 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 8.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.250D-03 0.782D-04-0.323D-03-0.197D-02-0.914D-02 Coeff-Com: -0.158D-01-0.387D-02 0.129D+00 0.259D+00 0.643D+00 Coeff: -0.150D-04 0.250D-03 0.782D-04-0.323D-03-0.197D-02-0.914D-02 Coeff: -0.158D-01-0.387D-02 0.129D+00 0.259D+00 0.643D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=8.67D-08 DE=-1.73D-11 OVMax= 5.32D-07 SCF Done: E(RB+HF-LYP) = -1268.91806506 A.U. after 11 cycles Convg = 0.3958D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244889186374D+02 PE=-6.287107673525D+03 EE= 2.644767548159D+03 Leave Link 502 at Wed Jul 16 03:16:27 2008, MaxMem= 1009254400 cpu: 470.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4479 LenP2D= 18519. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:16:46 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:16:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:18:01 2008, MaxMem= 1009254400 cpu: 214.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.09624774D+00-7.67145480D-01 7.25130714D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104163 -0.000095804 -0.000116311 2 6 -0.000045778 -0.000010820 -0.000072228 3 6 0.000099412 0.000013190 0.000097845 4 6 0.000120110 -0.000028807 0.000010848 5 6 0.000012399 -0.000164388 0.000034142 6 7 -0.000117038 0.000314119 0.000094517 7 1 -0.000010764 -0.000024078 0.000012372 8 1 -0.000041296 0.000030988 -0.000033063 9 1 -0.000003804 0.000011577 0.000018833 10 1 -0.000124108 0.000034797 0.000115757 11 1 -0.000023175 0.000027502 -0.000160271 12 47 0.000570694 -0.000224267 -0.000027015 13 47 -0.000172992 0.000057168 0.000132677 14 47 0.000221218 -0.000115326 0.000075362 15 47 -0.000047506 0.000104178 -0.000127175 16 47 -0.000353496 0.000421763 0.000186371 17 47 0.000052130 -0.000507008 -0.000421104 18 47 -0.000031843 0.000155215 0.000178444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570694 RMS 0.000174488 Leave Link 716 at Wed Jul 16 03:18:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432550 RMS 0.000122426 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.52D+00 RLast= 8.28D-02 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00084 0.00146 0.00293 0.00490 0.00789 Eigenvalues --- 0.01100 0.01705 0.01908 0.01955 0.02005 Eigenvalues --- 0.02016 0.02032 0.02084 0.02159 0.02401 Eigenvalues --- 0.02764 0.02865 0.05266 0.06258 0.06913 Eigenvalues --- 0.07638 0.08715 0.09281 0.09404 0.10190 Eigenvalues --- 0.11388 0.15430 0.16006 0.16016 0.16074 Eigenvalues --- 0.16288 0.20136 0.22040 0.22799 0.24355 Eigenvalues --- 0.25223 0.25796 0.34962 0.35024 0.35204 Eigenvalues --- 0.35479 0.35615 0.41368 0.42196 0.44568 Eigenvalues --- 0.46067 0.51519 0.559351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27629467D-05. Quartic linear search produced a step of 1.11203. Iteration 1 RMS(Cart)= 0.02360727 RMS(Int)= 0.00065251 Iteration 2 RMS(Cart)= 0.00200496 RMS(Int)= 0.00026768 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00026766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.00002 0.00001 -0.00001 0.00000 2.65345 R2 2.57248 0.00003 -0.00020 0.00001 -0.00019 2.57229 R3 2.05143 0.00004 -0.00021 0.00001 -0.00020 2.05123 R4 2.66363 0.00011 -0.00039 0.00002 -0.00037 2.66326 R5 2.05249 0.00001 -0.00006 0.00000 -0.00006 2.05243 R6 2.65700 0.00002 -0.00014 -0.00001 -0.00015 2.65684 R7 2.05473 0.00001 -0.00006 0.00000 -0.00006 2.05467 R8 2.65542 0.00017 -0.00003 0.00011 0.00008 2.65551 R9 2.05268 -0.00004 0.00004 -0.00005 0.00000 2.05268 R10 2.57186 -0.00002 -0.00029 -0.00007 -0.00035 2.57151 R11 2.05132 0.00007 0.00002 0.00007 0.00009 2.05140 R12 4.30790 0.00003 0.00130 0.00002 0.00132 4.30922 R13 5.33335 -0.00004 0.00957 0.00338 0.01299 5.34633 R14 5.02297 0.00003 -0.00086 -0.00129 -0.00217 5.02080 R15 5.75915 -0.00024 -0.01194 -0.00547 -0.01746 5.74169 R16 5.57632 0.00016 -0.01464 -0.00492 -0.01964 5.55668 R17 5.23353 -0.00022 0.00397 -0.00076 0.00334 5.23687 R18 5.37889 -0.00029 -0.00587 -0.00348 -0.00944 5.36945 R19 5.65838 -0.00009 0.00255 -0.00046 0.00199 5.66037 R20 5.18170 -0.00038 0.00314 -0.00294 0.00039 5.18209 R21 5.10167 0.00023 -0.00123 0.00157 0.00033 5.10200 A1 2.13249 -0.00007 0.00019 -0.00010 0.00009 2.13258 A2 2.12367 0.00004 0.00007 0.00015 0.00022 2.12388 A3 2.02701 0.00003 -0.00026 -0.00005 -0.00031 2.02670 A4 2.07524 0.00003 -0.00001 0.00000 -0.00001 2.07523 A5 2.08886 0.00001 -0.00028 0.00003 -0.00025 2.08861 A6 2.11908 -0.00004 0.00029 -0.00003 0.00026 2.11934 A7 2.07475 0.00001 -0.00016 0.00005 -0.00011 2.07464 A8 2.10416 -0.00002 0.00000 -0.00007 -0.00007 2.10409 A9 2.10427 0.00001 0.00016 0.00002 0.00018 2.10445 A10 2.07630 -0.00003 0.00017 0.00000 0.00017 2.07647 A11 2.13829 -0.00015 0.00125 -0.00026 0.00099 2.13928 A12 2.06860 0.00018 -0.00142 0.00026 -0.00117 2.06743 A13 2.13217 -0.00004 -0.00002 -0.00014 -0.00015 2.13202 A14 2.10240 0.00017 -0.00114 0.00018 -0.00096 2.10145 A15 2.04861 -0.00012 0.00116 -0.00004 0.00111 2.04972 A16 2.07539 0.00010 -0.00018 0.00019 0.00001 2.07540 A17 2.12023 -0.00024 0.00046 -0.00065 -0.00020 2.12003 A18 2.08740 0.00013 -0.00035 0.00049 0.00014 2.08754 A19 2.23377 -0.00043 -0.01016 -0.00475 -0.01544 2.21833 A20 2.91086 0.00040 0.01704 0.00671 0.02329 2.93415 A21 1.91206 0.00040 0.01161 0.00527 0.01726 1.92932 A22 2.13599 0.00003 -0.00215 -0.00065 -0.00285 2.13314 A23 2.23606 -0.00005 0.00071 0.00063 0.00126 2.23733 A24 2.54444 -0.00017 0.01118 0.00386 0.01533 2.55977 A25 1.91438 0.00001 -0.00625 -0.00180 -0.00795 1.90643 A26 2.61866 -0.00001 -0.00618 -0.00162 -0.00742 2.61124 A27 2.66837 0.00009 0.00604 0.00190 0.00744 2.67581 A28 2.35326 -0.00006 0.00199 0.00005 0.00205 2.35531 A29 2.88829 0.00003 0.00105 -0.00015 0.00091 2.88920 D1 0.00717 -0.00001 0.00075 -0.00092 -0.00017 0.00699 D2 -3.13882 -0.00001 0.00053 -0.00041 0.00013 -3.13869 D3 -3.12745 0.00000 0.00002 -0.00019 -0.00016 -3.12761 D4 0.00975 0.00000 -0.00019 0.00033 0.00014 0.00989 D5 -0.00552 0.00000 0.00016 0.00025 0.00041 -0.00511 D6 -3.12728 -0.00005 0.00460 -0.00134 0.00325 -3.12402 D7 3.12947 -0.00001 0.00084 -0.00044 0.00040 3.12987 D8 0.00770 -0.00006 0.00529 -0.00204 0.00325 0.01095 D9 -0.00207 0.00002 -0.00116 0.00129 0.00013 -0.00194 D10 3.13862 0.00000 -0.00087 0.00007 -0.00080 3.13782 D11 -3.13919 0.00002 -0.00094 0.00076 -0.00018 -3.13937 D12 0.00150 0.00000 -0.00065 -0.00045 -0.00111 0.00039 D13 -0.00425 -0.00002 0.00071 -0.00103 -0.00031 -0.00456 D14 3.13916 -0.00004 0.00213 -0.00141 0.00072 3.13988 D15 3.13825 0.00000 0.00042 0.00019 0.00061 3.13886 D16 -0.00153 -0.00002 0.00184 -0.00019 0.00165 0.00012 D17 0.00610 0.00001 0.00019 0.00037 0.00057 0.00667 D18 -3.13431 -0.00001 0.00156 -0.00012 0.00143 -3.13288 D19 -3.13723 0.00003 -0.00116 0.00074 -0.00042 -3.13766 D20 0.00554 0.00001 0.00020 0.00024 0.00044 0.00598 D21 -0.00123 0.00000 -0.00063 0.00003 -0.00061 -0.00184 D22 3.12091 0.00005 -0.00498 0.00158 -0.00340 3.11751 D23 3.13921 0.00002 -0.00196 0.00051 -0.00145 3.13776 D24 -0.02183 0.00007 -0.00631 0.00206 -0.00425 -0.02608 D25 0.37628 0.00000 -0.00665 -0.00588 -0.01208 0.36420 D26 -2.93277 0.00002 0.04779 0.00788 0.05598 -2.87679 D27 -2.70947 -0.00004 0.00950 -0.00303 0.00571 -2.70375 D28 -2.74535 -0.00005 -0.00218 -0.00748 -0.00922 -2.75456 D29 0.22879 -0.00003 0.05226 0.00627 0.05884 0.28764 D30 0.45209 -0.00009 0.01397 -0.00464 0.00858 0.46067 D31 0.63747 -0.00001 -0.01442 -0.00561 -0.01982 0.61765 D32 -0.37243 -0.00003 -0.00141 -0.00048 -0.00054 -0.37297 D33 -2.45201 -0.00004 0.00091 -0.00278 -0.00252 -2.45453 D34 2.82128 -0.00005 0.01392 0.00235 0.01676 2.83804 D35 2.36458 -0.00014 0.01966 0.00935 0.02879 2.39336 D36 -1.16191 0.00018 0.02670 0.00955 0.03542 -1.12649 D37 -0.53923 0.00005 0.01146 0.00902 0.02069 -0.51853 D38 0.30146 0.00008 -0.00800 0.00346 -0.00475 0.29670 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.131791 0.001800 NO RMS Displacement 0.025475 0.001200 NO Predicted change in Energy=-1.069695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:18:23 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922114 0.218160 -0.277336 2 6 0 0.836555 0.391202 1.113476 3 6 0 1.983324 0.805667 1.820135 4 6 0 3.175062 1.029582 1.108592 5 6 0 3.185741 0.827742 -0.282029 6 7 0 2.077867 0.429703 -0.964610 7 1 0 1.946394 0.951383 2.896978 8 1 0 0.064013 -0.087182 -0.867815 9 1 0 -0.106102 0.208331 1.620987 10 1 0 4.093103 1.351238 1.591950 11 1 0 4.095246 0.985941 -0.853171 12 47 0 2.180604 0.174015 -3.228240 13 47 0 0.017978 0.226608 -5.051538 14 47 0 2.844321 -0.122738 -5.783722 15 47 0 5.020985 -0.459059 -4.101832 16 47 0 7.456246 -1.784273 -3.479893 17 47 0 6.931294 0.452129 -1.982280 18 47 0 6.933981 2.422075 -0.136053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404145 0.000000 3 C 2.422956 1.409336 0.000000 4 C 2.766763 2.424082 1.405942 0.000000 5 C 2.344274 2.767071 2.421857 1.405233 0.000000 6 N 1.361198 2.420905 2.811600 2.421128 1.360785 7 H 3.415119 2.174035 1.087285 2.171190 3.414287 8 H 1.085466 2.179722 3.421405 3.851230 3.305362 9 H 2.158925 1.086099 2.182240 3.420971 3.852450 10 H 3.851398 3.428661 2.191092 1.086230 2.146893 11 H 3.315093 3.852335 3.411639 2.167293 1.085555 12 Ag 3.208360 4.550180 5.091561 4.530900 3.180851 13 Ag 4.859068 6.221299 7.170620 6.968440 5.757109 14 Ag 5.842206 7.201847 7.708560 6.995800 5.593621 15 Ag 5.646781 6.740315 6.774704 5.724684 4.428868 16 Ag 7.547251 8.345780 8.046799 6.877537 5.940216 17 Ag 6.250745 6.836173 6.250261 4.898594 4.130509 18 Ag 6.404666 6.547089 5.563133 4.197338 4.075845 6 7 8 9 10 6 N 0.000000 7 H 3.898885 0.000000 8 H 2.081381 4.335395 0.000000 9 H 3.391761 2.528442 2.512052 0.000000 10 H 3.383253 2.543884 4.934882 4.352057 0.000000 11 H 2.095623 4.322312 4.171648 4.937354 2.472258 12 Ag 2.280340 6.178790 3.181160 5.361455 5.317681 13 Ag 4.581198 8.211151 4.195726 6.673704 7.874476 14 Ag 4.910853 8.792870 5.647788 7.977739 7.624473 15 Ag 4.392494 7.773404 5.930322 7.712528 6.046262 16 Ag 6.336821 8.860405 8.021731 9.336946 6.845856 17 Ag 4.959023 6.993257 6.977996 7.909988 4.651757 18 Ag 5.313934 6.019820 7.350395 7.586212 3.493318 11 12 13 14 15 11 H 0.000000 12 Ag 3.156902 0.000000 13 Ag 5.901440 2.829158 0.000000 14 Ag 5.206180 2.656891 2.940467 0.000000 15 Ag 3.674074 3.038373 5.138303 2.771233 0.000000 16 Ag 5.086264 5.632995 7.863939 5.416473 2.841390 17 Ag 3.098872 4.919230 7.567374 5.611130 2.995338 18 Ag 3.261158 6.099999 8.764312 7.422773 5.261929 16 17 18 16 Ag 0.000000 17 Ag 2.742246 0.000000 18 Ag 5.398833 2.699861 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1417656 0.0704516 0.0520785 Leave Link 202 at Wed Jul 16 03:18:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1748.5934130528 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:18:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4476 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:19:01 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:19:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.2271408305 Leave Link 401 at Wed Jul 16 03:19:32 2008, MaxMem= 1009254400 cpu: 37.6 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91779356330 DIIS: error= 5.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91779356330 IErMin= 1 ErrMin= 5.85D-04 ErrMax= 5.85D-04 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=3.54D-03 OVMax= 6.57D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91807652057 Delta-E= -0.000282957273 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91807652057 IErMin= 2 ErrMin= 8.24D-05 ErrMax= 8.24D-05 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.104D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=9.40D-04 DE=-2.83D-04 OVMax= 2.36D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91807526462 Delta-E= 0.000001255951 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91807652057 IErMin= 2 ErrMin= 8.24D-05 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 4.73D-06 BMatP= 2.16D-06 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: -0.419D-01 0.655D+00 0.387D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.194D-01 0.606D+00 0.413D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=7.16D-04 DE= 1.26D-06 OVMax= 1.65D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91808184648 Delta-E= -0.000006581859 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91808184648 IErMin= 4 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.181D+00 0.225D+00 0.608D+00 Coeff: -0.145D-01 0.181D+00 0.225D+00 0.608D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.52D-04 DE=-6.58D-06 OVMax= 4.96D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91808219643 Delta-E= -0.000000349951 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91808219643 IErMin= 5 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.212D-01 0.943D-01 0.406D+00 0.482D+00 Coeff: -0.325D-02 0.212D-01 0.943D-01 0.406D+00 0.482D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=6.59D-05 DE=-3.50D-07 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91808225719 Delta-E= -0.000000060754 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91808225719 IErMin= 6 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.165D-01 0.259D-01 0.159D+00 0.272D+00 0.560D+00 Coeff: 0.343D-03-0.165D-01 0.259D-01 0.159D+00 0.272D+00 0.560D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=1.90D-05 DE=-6.08D-08 OVMax= 5.13D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91808226258 Delta-E= -0.000000005400 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91808226258 IErMin= 7 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.148D-01 0.230D-02 0.404D-01 0.970D-01 0.349D+00 Coeff-Com: 0.525D+00 Coeff: 0.765D-03-0.148D-01 0.230D-02 0.404D-01 0.970D-01 0.349D+00 Coeff: 0.525D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=7.77D-06 DE=-5.40D-09 OVMax= 2.47D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91808226372 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91808226372 IErMin= 8 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 7.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.324D-02-0.190D-02-0.273D-02-0.265D-03 0.413D-01 Coeff-Com: 0.167D+00 0.800D+00 Coeff: 0.226D-03-0.324D-02-0.190D-02-0.273D-02-0.265D-03 0.413D-01 Coeff: 0.167D+00 0.800D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=3.49D-06 DE=-1.14D-09 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91808226378 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91808226378 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.683D-04-0.758D-03-0.373D-02-0.930D-02-0.203D-01 Coeff-Com: 0.203D-01 0.446D+00 0.568D+00 Coeff: 0.281D-04-0.683D-04-0.758D-03-0.373D-02-0.930D-02-0.203D-01 Coeff: 0.203D-01 0.446D+00 0.568D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=1.34D-06 DE=-5.96D-11 OVMax= 5.90D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91808226382 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91808226382 IErMin=10 ErrMin= 5.51D-08 ErrMax= 5.51D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.493D-03-0.731D-04-0.159D-02-0.538D-02-0.192D-01 Coeff-Com: -0.183D-01 0.102D+00 0.289D+00 0.653D+00 Coeff: -0.209D-04 0.493D-03-0.731D-04-0.159D-02-0.538D-02-0.192D-01 Coeff: -0.183D-01 0.102D+00 0.289D+00 0.653D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=4.59D-07 DE=-3.77D-11 OVMax= 2.11D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91808226381 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91808226382 IErMin=11 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 9.05D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.227D-03 0.528D-04-0.256D-03-0.159D-02-0.733D-02 Coeff-Com: -0.113D-01 0.193D-02 0.852D-01 0.273D+00 0.660D+00 Coeff: -0.121D-04 0.227D-03 0.528D-04-0.256D-03-0.159D-02-0.733D-02 Coeff: -0.113D-01 0.193D-02 0.852D-01 0.273D+00 0.660D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=1.07D-07 DE= 5.46D-12 OVMax= 7.41D-07 SCF Done: E(RB+HF-LYP) = -1268.91808226 A.U. after 11 cycles Convg = 0.4890D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244895983672D+02 PE=-6.286427992373D+03 EE= 2.644426898689D+03 Leave Link 502 at Wed Jul 16 03:21:41 2008, MaxMem= 1009254400 cpu: 469.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4476 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:21:59 2008, MaxMem= 1009254400 cpu: 31.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:22:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:23:15 2008, MaxMem= 1009254400 cpu: 214.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.11151542D+00-7.31315930D-01 7.26075960D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176036 -0.000113879 -0.000139112 2 6 -0.000127427 -0.000105765 -0.000164804 3 6 0.000160968 0.000171129 0.000200408 4 6 0.000243840 -0.000099433 -0.000124589 5 6 0.000103997 -0.000155141 0.000211277 6 7 -0.000060621 0.000426281 -0.000165158 7 1 0.000010337 -0.000054686 0.000044176 8 1 -0.000117109 0.000024177 -0.000063323 9 1 -0.000012642 0.000021282 0.000043172 10 1 -0.000173448 0.000040214 0.000250215 11 1 -0.000033642 0.000033262 -0.000246926 12 47 0.000538207 -0.000389864 0.000042184 13 47 -0.000278996 0.000092348 0.000157368 14 47 0.000277759 -0.000082464 0.000088933 15 47 -0.000211478 0.000224092 -0.000103533 16 47 -0.000137275 0.000344285 0.000266704 17 47 0.000022541 -0.000552930 -0.000473001 18 47 -0.000028973 0.000177092 0.000176009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552930 RMS 0.000207606 Leave Link 716 at Wed Jul 16 03:23:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427857 RMS 0.000141155 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.61D+00 RLast= 1.13D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00053 0.00147 0.00285 0.00475 0.00821 Eigenvalues --- 0.01095 0.01737 0.01908 0.01951 0.02006 Eigenvalues --- 0.02013 0.02030 0.02064 0.02088 0.02252 Eigenvalues --- 0.02765 0.02837 0.05214 0.05716 0.06864 Eigenvalues --- 0.07297 0.08716 0.09213 0.09346 0.10399 Eigenvalues --- 0.11366 0.14847 0.16005 0.16020 0.16055 Eigenvalues --- 0.16315 0.20156 0.22039 0.22799 0.24337 Eigenvalues --- 0.25242 0.26148 0.34963 0.35028 0.35206 Eigenvalues --- 0.35452 0.35699 0.41330 0.42245 0.44573 Eigenvalues --- 0.45903 0.51617 0.575581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.91026091D-05. Quartic linear search produced a step of 1.24754. Iteration 1 RMS(Cart)= 0.04232134 RMS(Int)= 0.00226271 Iteration 2 RMS(Cart)= 0.00692887 RMS(Int)= 0.00078156 Iteration 3 RMS(Cart)= 0.00007161 RMS(Int)= 0.00078075 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00078075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.00004 0.00000 -0.00002 -0.00002 2.65343 R2 2.57229 0.00012 -0.00024 0.00005 -0.00018 2.57211 R3 2.05123 0.00012 -0.00025 0.00004 -0.00021 2.05103 R4 2.66326 0.00027 -0.00046 0.00004 -0.00042 2.66284 R5 2.05243 0.00003 -0.00008 0.00000 -0.00008 2.05235 R6 2.65684 0.00006 -0.00019 0.00001 -0.00018 2.65666 R7 2.05467 0.00004 -0.00007 0.00001 -0.00006 2.05461 R8 2.65551 0.00021 0.00010 0.00010 0.00020 2.65571 R9 2.05268 -0.00002 -0.00001 -0.00004 -0.00004 2.05263 R10 2.57151 0.00014 -0.00044 0.00002 -0.00042 2.57109 R11 2.05140 0.00011 0.00011 0.00011 0.00022 2.05162 R12 4.30922 -0.00012 0.00165 -0.00096 0.00069 4.30991 R13 5.34633 -0.00003 0.01620 0.00822 0.02444 5.37077 R14 5.02080 -0.00005 -0.00271 -0.00274 -0.00566 5.01513 R15 5.74169 -0.00026 -0.02178 -0.00989 -0.03170 5.70999 R16 5.55668 0.00026 -0.02451 -0.01056 -0.03518 5.52150 R17 5.23687 -0.00018 0.00417 0.00104 0.00555 5.24242 R18 5.36945 -0.00005 -0.01177 -0.00070 -0.01277 5.35668 R19 5.66037 -0.00014 0.00248 0.00002 0.00212 5.66249 R20 5.18209 -0.00039 0.00049 -0.00288 -0.00167 5.18042 R21 5.10200 0.00025 0.00042 0.00144 0.00186 5.10386 A1 2.13258 -0.00011 0.00011 -0.00013 -0.00002 2.13256 A2 2.12388 0.00004 0.00027 0.00022 0.00049 2.12437 A3 2.02670 0.00007 -0.00038 -0.00009 -0.00047 2.02623 A4 2.07523 0.00005 -0.00001 0.00000 -0.00001 2.07522 A5 2.08861 0.00002 -0.00031 0.00003 -0.00028 2.08833 A6 2.11934 -0.00007 0.00032 -0.00004 0.00029 2.11963 A7 2.07464 0.00003 -0.00014 0.00006 -0.00008 2.07456 A8 2.10409 -0.00001 -0.00008 -0.00005 -0.00013 2.10396 A9 2.10445 -0.00001 0.00022 0.00000 0.00022 2.10467 A10 2.07647 -0.00005 0.00022 0.00003 0.00025 2.07672 A11 2.13928 -0.00028 0.00123 -0.00051 0.00072 2.14000 A12 2.06743 0.00033 -0.00145 0.00048 -0.00097 2.06646 A13 2.13202 -0.00005 -0.00019 -0.00019 -0.00038 2.13164 A14 2.10145 0.00024 -0.00120 0.00023 -0.00097 2.10047 A15 2.04972 -0.00020 0.00139 -0.00004 0.00135 2.05107 A16 2.07540 0.00013 0.00001 0.00022 0.00023 2.07563 A17 2.12003 -0.00034 -0.00025 -0.00103 -0.00128 2.11875 A18 2.08754 0.00021 0.00017 0.00084 0.00101 2.08855 A19 2.21833 -0.00043 -0.01926 -0.00962 -0.02975 2.18858 A20 2.93415 0.00036 0.02906 0.01329 0.04126 2.97541 A21 1.92932 0.00035 0.02154 0.01055 0.03288 1.96220 A22 2.13314 0.00008 -0.00356 -0.00111 -0.00476 2.12838 A23 2.23733 -0.00005 0.00157 0.00171 0.00311 2.24043 A24 2.55977 -0.00016 0.01912 0.01085 0.03059 2.59035 A25 1.90643 0.00003 -0.00992 -0.00353 -0.01296 1.89347 A26 2.61124 0.00001 -0.00926 -0.00326 -0.01179 2.59946 A27 2.67581 0.00008 0.00928 0.00326 0.01144 2.68725 A28 2.35531 -0.00010 0.00256 0.00044 0.00307 2.35838 A29 2.88920 0.00002 0.00113 -0.00031 0.00090 2.89010 D1 0.00699 -0.00001 -0.00022 0.00150 0.00128 0.00828 D2 -3.13869 -0.00001 0.00016 0.00058 0.00074 -3.13795 D3 -3.12761 0.00000 -0.00020 0.00050 0.00030 -3.12732 D4 0.00989 0.00000 0.00017 -0.00042 -0.00025 0.00964 D5 -0.00511 0.00000 0.00051 -0.00076 -0.00025 -0.00536 D6 -3.12402 -0.00009 0.00406 -0.00255 0.00151 -3.12251 D7 3.12987 -0.00001 0.00050 0.00018 0.00068 3.13055 D8 0.01095 -0.00010 0.00405 -0.00160 0.00245 0.01340 D9 -0.00194 0.00000 0.00016 -0.00144 -0.00128 -0.00322 D10 3.13782 0.00002 -0.00100 -0.00029 -0.00129 3.13653 D11 -3.13937 0.00000 -0.00022 -0.00050 -0.00072 -3.14009 D12 0.00039 0.00002 -0.00138 0.00065 -0.00073 -0.00034 D13 -0.00456 0.00001 -0.00039 0.00071 0.00032 -0.00424 D14 3.13988 -0.00002 0.00090 -0.00015 0.00076 3.14064 D15 3.13886 -0.00001 0.00077 -0.00044 0.00033 3.13919 D16 0.00012 -0.00004 0.00206 -0.00129 0.00076 0.00088 D17 0.00667 -0.00001 0.00071 0.00003 0.00073 0.00740 D18 -3.13288 -0.00002 0.00179 -0.00113 0.00065 -3.13223 D19 -3.13766 0.00002 -0.00053 0.00085 0.00032 -3.13734 D20 0.00598 0.00001 0.00055 -0.00031 0.00024 0.00622 D21 -0.00184 0.00001 -0.00076 -0.00001 -0.00077 -0.00262 D22 3.11751 0.00009 -0.00425 0.00171 -0.00253 3.11497 D23 3.13776 0.00002 -0.00181 0.00111 -0.00070 3.13706 D24 -0.02608 0.00010 -0.00530 0.00284 -0.00246 -0.02854 D25 0.36420 0.00001 -0.01508 -0.00966 -0.02336 0.34084 D26 -2.87679 0.00003 0.06984 0.01417 0.08475 -2.79204 D27 -2.70375 -0.00009 0.00713 -0.00688 -0.00187 -2.70563 D28 -2.75456 -0.00008 -0.01150 -0.01145 -0.02157 -2.77613 D29 0.28764 -0.00006 0.07341 0.01238 0.08653 0.37417 D30 0.46067 -0.00018 0.01070 -0.00867 -0.00008 0.46058 D31 0.61765 -0.00002 -0.02473 -0.01274 -0.03707 0.58058 D32 -0.37297 -0.00005 -0.00068 0.00018 0.00378 -0.36919 D33 -2.45453 -0.00009 -0.00314 -0.00966 -0.01511 -2.46965 D34 2.83804 -0.00011 0.02091 0.00326 0.02574 2.86378 D35 2.39336 -0.00010 0.03591 0.02602 0.06100 2.45436 D36 -1.12649 0.00016 0.04418 0.02060 0.06229 -1.06420 D37 -0.51853 0.00000 0.02582 0.01507 0.04134 -0.47719 D38 0.29670 0.00006 -0.00593 0.00319 -0.00318 0.29352 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.254510 0.001800 NO RMS Displacement 0.048857 0.001200 NO Predicted change in Energy=-1.409683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:23:37 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924807 0.228550 -0.282399 2 6 0 0.817836 0.406549 1.106294 3 6 0 1.953644 0.822675 1.829049 4 6 0 3.156689 1.041735 1.135438 5 6 0 3.189263 0.833949 -0.254075 6 7 0 2.091518 0.435477 -0.952147 7 1 0 1.899702 0.973323 2.904462 8 1 0 0.076059 -0.077994 -0.885441 9 1 0 -0.132921 0.226521 1.599419 10 1 0 4.067971 1.363726 1.631151 11 1 0 4.108753 0.988102 -0.810360 12 47 0 2.225681 0.173860 -3.213821 13 47 0 0.020244 0.188233 -5.006391 14 47 0 2.815522 -0.168661 -5.778567 15 47 0 5.031382 -0.464756 -4.135917 16 47 0 7.516511 -1.724705 -3.614574 17 47 0 6.954336 0.433744 -2.020799 18 47 0 6.941731 2.340193 -0.107723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404135 0.000000 3 C 2.422748 1.409112 0.000000 4 C 2.766375 2.423745 1.405844 0.000000 5 C 2.344157 2.767118 2.422042 1.405341 0.000000 6 N 1.361101 2.420801 2.811402 2.420774 1.360562 7 H 3.414849 2.173723 1.087252 2.171207 3.414491 8 H 1.085358 2.179914 3.421255 3.850717 3.304891 9 H 2.158711 1.086058 2.182175 3.420729 3.852443 10 H 3.850945 3.428562 2.191409 1.086207 2.146362 11 H 3.315595 3.852518 3.411501 2.166894 1.085669 12 Ag 3.207569 4.549678 5.091710 4.531671 3.181872 13 Ag 4.809986 6.168366 7.131887 6.948944 5.748404 14 Ag 5.825842 7.191865 7.720194 7.027440 5.627159 15 Ag 5.673996 6.781882 6.834528 5.794064 4.488734 16 Ag 7.639972 8.467650 8.189485 7.015972 6.046879 17 Ag 6.278485 6.887386 6.322936 4.975300 4.178188 18 Ag 6.379101 6.535664 5.561920 4.190226 4.046135 6 7 8 9 10 6 N 0.000000 7 H 3.898654 0.000000 8 H 2.080908 4.335240 0.000000 9 H 3.391501 2.528321 2.512157 0.000000 10 H 3.382520 2.544627 4.934283 4.352210 0.000000 11 H 2.096362 4.322039 4.171908 4.937493 2.470573 12 Ag 2.280705 6.178899 3.178940 5.360323 5.318230 13 Ag 4.559409 8.168864 4.129919 6.607697 7.862751 14 Ag 4.917672 8.805557 5.608526 7.955134 7.669469 15 Ag 4.426016 7.838522 5.938889 7.748676 6.126221 16 Ag 6.417590 9.018078 8.094452 9.460805 6.996318 17 Ag 4.978858 7.078042 6.990108 7.961039 4.746863 18 Ag 5.278785 6.030228 7.320515 7.578433 3.497952 11 12 13 14 15 11 H 0.000000 12 Ag 3.159997 0.000000 13 Ag 5.912899 2.842088 0.000000 14 Ag 5.262473 2.653894 2.921850 0.000000 15 Ag 3.744513 3.021597 5.127926 2.774167 0.000000 16 Ag 5.180324 5.635427 7.860694 5.404021 2.834632 17 Ag 3.141627 4.883751 7.553521 5.622588 2.996462 18 Ag 3.216771 6.048304 8.748422 7.448384 5.267212 16 17 18 16 Ag 0.000000 17 Ag 2.741362 0.000000 18 Ag 5.399238 2.700845 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1409345 0.0711995 0.0517319 Leave Link 202 at Wed Jul 16 03:23:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1748.0349934119 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:23:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18489. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:24:14 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:24:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.7744969595 Leave Link 401 at Wed Jul 16 03:24:46 2008, MaxMem= 1009254400 cpu: 37.6 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91708577725 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91708577725 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.75D-04 MaxDP=6.77D-03 OVMax= 1.30D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91756789493 Delta-E= -0.000482117672 Rises=F Damp=T DIIS: error= 6.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91756789493 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.14D-04 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+01 0.208D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=4.42D-03 DE=-4.82D-04 OVMax= 3.70D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91808488051 Delta-E= -0.000516985587 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91808488051 IErMin= 3 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.681D+00 0.128D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.680D+00 0.128D+01 0.403D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.05D-03 DE=-5.17D-04 OVMax= 2.46D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91810523205 Delta-E= -0.000020351540 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91810523205 IErMin= 4 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D+00 0.365D+00 0.184D+00 0.648D+00 Coeff: -0.196D+00 0.365D+00 0.184D+00 0.648D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=2.25D-04 DE=-2.04D-05 OVMax= 8.39D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91810578732 Delta-E= -0.000000555263 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91810578732 IErMin= 5 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.548D-01 0.653D-01 0.423D+00 0.487D+00 Coeff: -0.306D-01 0.548D-01 0.653D-01 0.423D+00 0.487D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.20D-04 DE=-5.55D-07 OVMax= 2.22D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91810598696 Delta-E= -0.000000199645 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91810598696 IErMin= 6 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.293D-01 0.130D-01 0.165D+00 0.281D+00 0.555D+00 Coeff: 0.151D-01-0.293D-01 0.130D-01 0.165D+00 0.281D+00 0.555D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.54D-05 DE=-2.00D-07 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91810600668 Delta-E= -0.000000019720 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91810600668 IErMin= 7 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.289D-01-0.116D-02 0.429D-01 0.105D+00 0.348D+00 Coeff-Com: 0.519D+00 Coeff: 0.153D-01-0.289D-01-0.116D-02 0.429D-01 0.105D+00 0.348D+00 Coeff: 0.519D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.47D-05 DE=-1.97D-08 OVMax= 4.95D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91810601088 Delta-E= -0.000000004196 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91810601088 IErMin= 8 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-02-0.743D-02-0.171D-02-0.265D-02 0.274D-02 0.504D-01 Coeff-Com: 0.189D+00 0.765D+00 Coeff: 0.397D-02-0.743D-02-0.171D-02-0.265D-02 0.274D-02 0.504D-01 Coeff: 0.189D+00 0.765D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=5.71D-06 DE=-4.20D-09 OVMax= 3.09D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91810601124 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91810601124 IErMin= 9 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.559D-04-0.426D-03-0.454D-02-0.113D-01-0.225D-01 Coeff-Com: 0.222D-01 0.426D+00 0.590D+00 Coeff: 0.513D-04-0.559D-04-0.426D-03-0.454D-02-0.113D-01-0.225D-01 Coeff: 0.222D-01 0.426D+00 0.590D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.14D-08 MaxDP=1.91D-06 DE=-3.62D-10 OVMax= 1.22D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91810601131 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91810601131 IErMin=10 ErrMin= 8.36D-08 ErrMax= 8.36D-08 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 4.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.104D-02 0.534D-04-0.190D-02-0.656D-02-0.202D-01 Coeff-Com: -0.185D-01 0.101D+00 0.283D+00 0.663D+00 Coeff: -0.542D-03 0.104D-02 0.534D-04-0.190D-02-0.656D-02-0.202D-01 Coeff: -0.185D-01 0.101D+00 0.283D+00 0.663D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=8.00D-07 DE=-7.19D-11 OVMax= 4.53D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91810601132 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91810601132 IErMin=11 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.411D-03 0.808D-04-0.190D-03-0.136D-02-0.586D-02 Coeff-Com: -0.106D-01-0.927D-02 0.471D-01 0.241D+00 0.739D+00 Coeff: -0.217D-03 0.411D-03 0.808D-04-0.190D-03-0.136D-02-0.586D-02 Coeff: -0.106D-01-0.927D-02 0.471D-01 0.241D+00 0.739D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.16D-07 DE=-9.55D-12 OVMax= 1.76D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91810601132 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91810601132 IErMin=12 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 2.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-04 0.882D-04 0.269D-04 0.741D-04-0.504D-04-0.734D-03 Coeff-Com: -0.319D-02-0.136D-01-0.507D-02 0.382D-01 0.341D+00 0.643D+00 Coeff: -0.472D-04 0.882D-04 0.269D-04 0.741D-04-0.504D-04-0.734D-03 Coeff: -0.319D-02-0.136D-01-0.507D-02 0.382D-01 0.341D+00 0.643D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=1.26D-07 DE=-4.55D-12 OVMax= 3.63D-07 SCF Done: E(RB+HF-LYP) = -1268.91810601 A.U. after 12 cycles Convg = 0.3604D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244901186876D+02 PE=-6.285309870777D+03 EE= 2.643866652666D+03 Leave Link 502 at Wed Jul 16 03:27:01 2008, MaxMem= 1009254400 cpu: 498.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18489. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:27:21 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:27:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:28:36 2008, MaxMem= 1009254400 cpu: 214.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.14400467D+00-6.65172064D-01 7.27645940D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222869 -0.000264026 -0.000152445 2 6 -0.000243139 -0.000084775 -0.000271837 3 6 0.000244454 0.000204132 0.000325895 4 6 0.000355398 -0.000128300 -0.000296381 5 6 0.000155747 -0.000093582 0.000442686 6 7 0.000032955 0.000582855 -0.000495709 7 1 0.000029573 -0.000065619 0.000078622 8 1 -0.000202505 0.000029442 -0.000101822 9 1 -0.000026966 0.000038428 0.000067291 10 1 -0.000213756 0.000048242 0.000390608 11 1 -0.000025603 -0.000002482 -0.000331468 12 47 0.000502314 -0.000562550 0.000208247 13 47 -0.000509372 0.000139368 0.000182554 14 47 0.000378318 -0.000064130 -0.000003080 15 47 -0.000445911 0.000413867 -0.000037767 16 47 0.000238486 0.000137268 0.000324276 17 47 -0.000049500 -0.000502928 -0.000452703 18 47 0.000002375 0.000174791 0.000123036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582855 RMS 0.000273797 Leave Link 716 at Wed Jul 16 03:28:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000516942 RMS 0.000189395 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 Trust test= 1.68D+00 RLast= 1.88D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00036 0.00155 0.00280 0.00451 0.00874 Eigenvalues --- 0.01052 0.01525 0.01903 0.01930 0.01961 Eigenvalues --- 0.02010 0.02035 0.02053 0.02090 0.02218 Eigenvalues --- 0.02778 0.03021 0.05060 0.05413 0.07039 Eigenvalues --- 0.07480 0.08719 0.09178 0.09303 0.10583 Eigenvalues --- 0.11490 0.14644 0.16006 0.16021 0.16049 Eigenvalues --- 0.16330 0.20565 0.22039 0.22800 0.24346 Eigenvalues --- 0.25273 0.27368 0.34963 0.35027 0.35207 Eigenvalues --- 0.35436 0.35829 0.41300 0.42300 0.44576 Eigenvalues --- 0.45829 0.51693 0.593221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23250189D-05. Quartic linear search produced a step of 0.47557. Iteration 1 RMS(Cart)= 0.03114211 RMS(Int)= 0.00137742 Iteration 2 RMS(Cart)= 0.00397202 RMS(Int)= 0.00054897 Iteration 3 RMS(Cart)= 0.00003138 RMS(Int)= 0.00054882 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00054882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65343 0.00006 -0.00001 0.00001 0.00000 2.65343 R2 2.57211 0.00024 -0.00009 0.00002 -0.00006 2.57204 R3 2.05103 0.00021 -0.00010 0.00005 -0.00005 2.05098 R4 2.66284 0.00044 -0.00020 0.00005 -0.00015 2.66268 R5 2.05235 0.00005 -0.00004 0.00000 -0.00004 2.05231 R6 2.65666 0.00011 -0.00009 0.00000 -0.00009 2.65657 R7 2.05461 0.00007 -0.00003 0.00002 -0.00001 2.05460 R8 2.65571 0.00022 0.00010 0.00019 0.00029 2.65600 R9 2.05263 0.00001 -0.00002 -0.00006 -0.00008 2.05255 R10 2.57109 0.00031 -0.00020 -0.00012 -0.00032 2.57077 R11 2.05162 0.00015 0.00010 0.00012 0.00023 2.05184 R12 4.30991 -0.00030 0.00033 0.00060 0.00093 4.31084 R13 5.37077 0.00003 0.01162 0.00506 0.01665 5.38742 R14 5.01513 -0.00009 -0.00269 -0.00040 -0.00326 5.01187 R15 5.70999 -0.00024 -0.01508 -0.00734 -0.02240 5.68759 R16 5.52150 0.00045 -0.01673 0.00059 -0.01614 5.50535 R17 5.24242 -0.00007 0.00264 -0.00132 0.00150 5.24392 R18 5.35668 0.00034 -0.00607 -0.00243 -0.00868 5.34800 R19 5.66249 -0.00018 0.00101 -0.00053 0.00024 5.66273 R20 5.18042 -0.00034 -0.00079 -0.00360 -0.00394 5.17648 R21 5.10386 0.00021 0.00088 0.00140 0.00229 5.10614 A1 2.13256 -0.00015 -0.00001 -0.00016 -0.00017 2.13239 A2 2.12437 0.00004 0.00023 0.00030 0.00054 2.12491 A3 2.02623 0.00011 -0.00022 -0.00014 -0.00037 2.02587 A4 2.07522 0.00007 0.00000 0.00000 -0.00001 2.07521 A5 2.08833 0.00003 -0.00013 0.00002 -0.00011 2.08821 A6 2.11963 -0.00010 0.00014 -0.00001 0.00012 2.11975 A7 2.07456 0.00005 -0.00004 0.00008 0.00004 2.07460 A8 2.10396 -0.00001 -0.00006 -0.00008 -0.00014 2.10381 A9 2.10467 -0.00004 0.00010 0.00000 0.00010 2.10477 A10 2.07672 -0.00006 0.00012 -0.00001 0.00010 2.07683 A11 2.14000 -0.00042 0.00034 -0.00055 -0.00021 2.13979 A12 2.06646 0.00049 -0.00046 0.00057 0.00011 2.06656 A13 2.13164 -0.00004 -0.00018 -0.00020 -0.00038 2.13126 A14 2.10047 0.00032 -0.00046 0.00033 -0.00013 2.10035 A15 2.05107 -0.00028 0.00064 -0.00013 0.00051 2.05158 A16 2.07563 0.00014 0.00011 0.00030 0.00041 2.07604 A17 2.11875 -0.00052 -0.00061 -0.00229 -0.00290 2.11585 A18 2.08855 0.00038 0.00048 0.00203 0.00251 2.09106 A19 2.18858 -0.00048 -0.01415 -0.00901 -0.02340 2.16518 A20 2.97541 0.00037 0.01962 0.00946 0.02844 3.00385 A21 1.96220 0.00034 0.01564 0.00837 0.02438 1.98658 A22 2.12838 0.00015 -0.00226 0.00049 -0.00183 2.12655 A23 2.24043 -0.00005 0.00148 -0.00005 0.00129 2.24172 A24 2.59035 -0.00015 0.01455 -0.00073 0.01415 2.60451 A25 1.89347 0.00009 -0.00616 -0.00267 -0.00863 1.88484 A26 2.59946 0.00003 -0.00560 -0.00136 -0.00636 2.59309 A27 2.68725 0.00007 0.00544 0.00355 0.00808 2.69533 A28 2.35838 -0.00010 0.00146 -0.00005 0.00147 2.35985 A29 2.89010 -0.00004 0.00043 -0.00045 0.00003 2.89013 D1 0.00828 -0.00005 0.00061 -0.00073 -0.00012 0.00815 D2 -3.13795 -0.00003 0.00035 -0.00039 -0.00004 -3.13800 D3 -3.12732 -0.00001 0.00014 0.00002 0.00016 -3.12716 D4 0.00964 0.00001 -0.00012 0.00036 0.00024 0.00988 D5 -0.00536 0.00002 -0.00012 0.00025 0.00013 -0.00523 D6 -3.12251 -0.00011 0.00072 -0.00181 -0.00109 -3.12360 D7 3.13055 -0.00002 0.00033 -0.00046 -0.00014 3.13042 D8 0.01340 -0.00015 0.00116 -0.00252 -0.00135 0.01204 D9 -0.00322 0.00003 -0.00061 0.00101 0.00040 -0.00282 D10 3.13653 0.00006 -0.00061 0.00000 -0.00061 3.13593 D11 -3.14009 0.00001 -0.00034 0.00067 0.00032 -3.13977 D12 -0.00034 0.00003 -0.00035 -0.00034 -0.00069 -0.00102 D13 -0.00424 0.00001 0.00015 -0.00084 -0.00068 -0.00492 D14 3.14064 -0.00002 0.00036 -0.00148 -0.00112 3.13952 D15 3.13919 -0.00001 0.00016 0.00017 0.00033 3.13952 D16 0.00088 -0.00004 0.00036 -0.00048 -0.00011 0.00077 D17 0.00740 -0.00004 0.00035 0.00036 0.00071 0.00811 D18 -3.13223 -0.00001 0.00031 -0.00014 0.00017 -3.13205 D19 -3.13734 -0.00001 0.00015 0.00098 0.00113 -3.13620 D20 0.00622 0.00002 0.00011 0.00048 0.00059 0.00681 D21 -0.00262 0.00002 -0.00037 -0.00006 -0.00043 -0.00304 D22 3.11497 0.00014 -0.00121 0.00190 0.00070 3.11567 D23 3.13706 -0.00001 -0.00033 0.00043 0.00010 3.13716 D24 -0.02854 0.00011 -0.00117 0.00239 0.00122 -0.02731 D25 0.34084 0.00001 -0.01111 -0.00945 -0.01956 0.32128 D26 -2.79204 0.00006 0.04030 0.01631 0.05707 -2.73497 D27 -2.70563 -0.00018 -0.00089 -0.00790 -0.01024 -2.71587 D28 -2.77613 -0.00012 -0.01026 -0.01149 -0.02076 -2.79689 D29 0.37417 -0.00008 0.04115 0.01426 0.05587 0.43004 D30 0.46058 -0.00031 -0.00004 -0.00995 -0.01144 0.44914 D31 0.58058 0.00002 -0.01763 -0.00324 -0.02039 0.56019 D32 -0.36919 -0.00009 0.00180 0.00190 0.00684 -0.36235 D33 -2.46965 -0.00013 -0.00719 -0.00114 -0.00991 -2.47956 D34 2.86378 -0.00024 0.01224 0.00399 0.01731 2.88109 D35 2.45436 -0.00003 0.02901 0.00192 0.03036 2.48473 D36 -1.06420 0.00008 0.02962 0.01828 0.04609 -1.01811 D37 -0.47719 -0.00015 0.01966 0.00546 0.02544 -0.45176 D38 0.29352 0.00001 -0.00151 -0.00495 -0.00677 0.28675 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.166329 0.001800 NO RMS Displacement 0.034916 0.001200 NO Predicted change in Energy=-1.552751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:28:58 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926316 0.240559 -0.288092 2 6 0 0.802840 0.422015 1.098782 3 6 0 1.931938 0.832354 1.835073 4 6 0 3.144927 1.042868 1.156390 5 6 0 3.194121 0.831774 -0.232290 6 7 0 2.102778 0.438928 -0.943142 7 1 0 1.865009 0.986002 2.909324 8 1 0 0.083691 -0.061644 -0.901774 9 1 0 -0.155248 0.248912 1.580011 10 1 0 4.051439 1.361067 1.663084 11 1 0 4.121754 0.979269 -0.776972 12 47 0 2.258508 0.168322 -3.202872 13 47 0 0.019151 0.153969 -4.967155 14 47 0 2.796024 -0.200932 -5.773614 15 47 0 5.040331 -0.463022 -4.162775 16 47 0 7.553880 -1.679335 -3.702592 17 47 0 6.972282 0.428624 -2.052780 18 47 0 6.948986 2.290793 -0.095004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404134 0.000000 3 C 2.422670 1.409030 0.000000 4 C 2.766309 2.423665 1.405799 0.000000 5 C 2.344267 2.767287 2.422209 1.405494 0.000000 6 N 1.361067 2.420656 2.811129 2.420506 1.360392 7 H 3.414718 2.173556 1.087245 2.171221 3.414683 8 H 1.085333 2.180212 3.421342 3.850604 3.304720 9 H 2.158625 1.086038 2.182157 3.420669 3.852588 10 H 3.850847 3.428360 2.191210 1.086165 2.146530 11 H 3.315949 3.852814 3.411694 2.167054 1.085788 12 Ag 3.205604 4.548358 5.092002 4.533623 3.184321 13 Ag 4.766977 6.122222 7.098540 6.932418 5.740976 14 Ag 5.812201 7.182665 7.726995 7.049378 5.650773 15 Ag 5.695026 6.813487 6.878538 5.844123 4.531413 16 Ag 7.698663 8.546660 8.281337 7.103446 6.111969 17 Ag 6.301047 6.927799 6.378359 5.032366 4.213219 18 Ag 6.365006 6.533955 5.569831 4.194540 4.030707 6 7 8 9 10 6 N 0.000000 7 H 3.898373 0.000000 8 H 2.080623 4.335334 0.000000 9 H 3.391325 2.528204 2.512527 0.000000 10 H 3.382312 2.544457 4.934129 4.352012 0.000000 11 H 2.096627 4.322235 4.171932 4.937766 2.470747 12 Ag 2.281198 6.179190 3.174550 5.358049 5.321163 13 Ag 4.540417 8.132551 4.071606 6.550176 7.853440 14 Ag 4.921735 8.813003 5.577722 7.936509 7.701974 15 Ag 4.450705 7.886503 5.946723 7.776920 6.184323 16 Ag 6.466538 9.120564 8.140345 9.542258 7.092363 17 Ag 4.994344 7.142645 7.001275 8.001947 4.817512 18 Ag 5.256850 6.047751 7.301856 7.579255 3.514405 11 12 13 14 15 11 H 0.000000 12 Ag 3.164540 0.000000 13 Ag 5.922002 2.850898 0.000000 14 Ag 5.302534 2.652166 2.913307 0.000000 15 Ag 3.793105 3.009742 5.122496 2.774962 0.000000 16 Ag 5.235161 5.630676 7.856989 5.395554 2.830037 17 Ag 3.171184 4.859026 7.544207 5.628684 2.996589 18 Ag 3.190364 6.013677 8.736503 7.463404 5.270030 16 17 18 16 Ag 0.000000 17 Ag 2.739275 0.000000 18 Ag 5.398379 2.702055 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1403912 0.0717023 0.0515266 Leave Link 202 at Wed Jul 16 03:29:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1747.6916385078 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:29:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4476 LenP2D= 18469. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:29:35 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:29:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10240.3955656533 Leave Link 401 at Wed Jul 16 03:30:06 2008, MaxMem= 1009254400 cpu: 37.5 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91751988139 DIIS: error= 9.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91751988139 IErMin= 1 ErrMin= 9.20D-04 ErrMax= 9.20D-04 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=4.38D-03 OVMax= 8.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91811870811 Delta-E= -0.000598826712 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91811870811 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.531D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=1.04D-03 DE=-5.99D-04 OVMax= 2.40D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91811893091 Delta-E= -0.000000222803 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91811893091 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 4.22D-06 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: -0.441D-01 0.644D+00 0.400D+00 Coeff-En: 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.189D-01 0.558D+00 0.461D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=9.14D-04 DE=-2.23D-07 OVMax= 1.97D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91812836388 Delta-E= -0.000009432973 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91812836388 IErMin= 4 ErrMin= 8.51D-05 ErrMax= 8.51D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.168D+00 0.287D+00 0.559D+00 Coeff: -0.145D-01 0.168D+00 0.287D+00 0.559D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=2.64D-04 DE=-9.43D-06 OVMax= 7.03D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91812974056 Delta-E= -0.000001376677 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91812974056 IErMin= 5 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.226D-01 0.136D+00 0.370D+00 0.475D+00 Coeff: -0.347D-02 0.226D-01 0.136D+00 0.370D+00 0.475D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=9.74D-05 DE=-1.38D-06 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91812986153 Delta-E= -0.000000120966 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91812986153 IErMin= 6 ErrMin= 7.37D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 7.76D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.147D-01 0.391D-01 0.139D+00 0.266D+00 0.570D+00 Coeff: 0.313D-03-0.147D-01 0.391D-01 0.139D+00 0.266D+00 0.570D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.36D-07 MaxDP=2.26D-05 DE=-1.21D-07 OVMax= 7.46D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91812987168 Delta-E= -0.000000010151 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91812987168 IErMin= 7 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 7.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-03-0.127D-01 0.564D-02 0.341D-01 0.956D-01 0.347D+00 Coeff-Com: 0.529D+00 Coeff: 0.686D-03-0.127D-01 0.564D-02 0.341D-01 0.956D-01 0.347D+00 Coeff: 0.529D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.12D-05 DE=-1.02D-08 OVMax= 3.79D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91812987376 Delta-E= -0.000000002085 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91812987376 IErMin= 8 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.372D-02-0.178D-02-0.939D-03 0.828D-02 0.736D-01 Coeff-Com: 0.219D+00 0.705D+00 Coeff: 0.257D-03-0.372D-02-0.178D-02-0.939D-03 0.828D-02 0.736D-01 Coeff: 0.219D+00 0.705D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=3.98D-06 DE=-2.09D-09 OVMax= 1.92D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91812987396 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91812987396 IErMin= 9 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-04-0.201D-03-0.110D-02-0.336D-02-0.795D-02-0.114D-01 Coeff-Com: 0.351D-01 0.374D+00 0.615D+00 Coeff: 0.341D-04-0.201D-03-0.110D-02-0.336D-02-0.795D-02-0.114D-01 Coeff: 0.351D-01 0.374D+00 0.615D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.29D-06 DE=-2.02D-10 OVMax= 9.49D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91812987400 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91812987400 IErMin=10 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.456D-03-0.228D-03-0.137D-02-0.526D-02-0.174D-01 Coeff-Com: -0.199D-01 0.595D-01 0.283D+00 0.701D+00 Coeff: -0.212D-04 0.456D-03-0.228D-03-0.137D-02-0.526D-02-0.174D-01 Coeff: -0.199D-01 0.595D-01 0.283D+00 0.701D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=6.27D-07 DE=-3.59D-11 OVMax= 4.18D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91812987400 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91812987400 IErMin=11 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.233D-03 0.368D-04-0.228D-03-0.157D-02-0.712D-02 Coeff-Com: -0.137D-01-0.140D-01 0.628D-01 0.307D+00 0.666D+00 Coeff: -0.135D-04 0.233D-03 0.368D-04-0.228D-03-0.157D-02-0.712D-02 Coeff: -0.137D-01-0.140D-01 0.628D-01 0.307D+00 0.666D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.88D-09 MaxDP=1.70D-07 DE= 3.64D-12 OVMax= 1.55D-06 SCF Done: E(RB+HF-LYP) = -1268.91812987 A.U. after 11 cycles Convg = 0.9881D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244901444251D+02 PE=-6.284622282712D+03 EE= 2.643522369905D+03 Leave Link 502 at Wed Jul 16 03:32:14 2008, MaxMem= 1009254400 cpu: 467.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4476 LenP2D= 18469. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:32:33 2008, MaxMem= 1009254400 cpu: 31.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:32:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:33:48 2008, MaxMem= 1009254400 cpu: 214.1 (Enter /share/apps//g03/l716.exe) Dipole =-9.16269699D+00-6.23123376D-01 7.28712168D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255489 -0.000239399 -0.000141222 2 6 -0.000261558 -0.000141268 -0.000299125 3 6 0.000223046 0.000297443 0.000353407 4 6 0.000398801 -0.000160182 -0.000397868 5 6 0.000186588 -0.000042501 0.000576756 6 7 0.000087642 0.000546362 -0.000709942 7 1 0.000043104 -0.000078825 0.000093787 8 1 -0.000229119 0.000017698 -0.000110586 9 1 -0.000032451 0.000041171 0.000077030 10 1 -0.000203438 0.000031500 0.000432407 11 1 -0.000032612 -0.000005674 -0.000361610 12 47 0.000456774 -0.000584109 0.000324150 13 47 -0.000588251 0.000142111 0.000182027 14 47 0.000325702 -0.000023725 -0.000091727 15 47 -0.000562958 0.000495732 0.000050314 16 47 0.000548644 -0.000088135 0.000268013 17 47 -0.000137352 -0.000349874 -0.000299096 18 47 0.000032928 0.000141675 0.000053285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709942 RMS 0.000302081 Leave Link 716 at Wed Jul 16 03:33:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626986 RMS 0.000204612 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 Trust test= 1.54D+00 RLast= 1.25D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00035 0.00156 0.00268 0.00419 0.00887 Eigenvalues --- 0.00996 0.01229 0.01905 0.01944 0.01958 Eigenvalues --- 0.02012 0.02032 0.02053 0.02092 0.02214 Eigenvalues --- 0.02777 0.03183 0.04499 0.05497 0.07091 Eigenvalues --- 0.07768 0.08746 0.09145 0.09284 0.10900 Eigenvalues --- 0.11705 0.14099 0.16008 0.16020 0.16045 Eigenvalues --- 0.16325 0.19597 0.22035 0.22802 0.24239 Eigenvalues --- 0.25108 0.25613 0.34958 0.35001 0.35205 Eigenvalues --- 0.35409 0.35711 0.41264 0.42248 0.44572 Eigenvalues --- 0.45655 0.51612 0.579271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.15253427D-05. Quartic linear search produced a step of 1.37863. Iteration 1 RMS(Cart)= 0.04723589 RMS(Int)= 0.00459124 Iteration 2 RMS(Cart)= 0.01554192 RMS(Int)= 0.00123883 Iteration 3 RMS(Cart)= 0.00022334 RMS(Int)= 0.00123101 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00123101 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65343 0.00008 0.00000 0.00003 0.00003 2.65346 R2 2.57204 0.00029 -0.00009 0.00014 0.00005 2.57210 R3 2.05098 0.00023 -0.00006 0.00013 0.00007 2.05105 R4 2.66268 0.00049 -0.00021 0.00018 -0.00003 2.66265 R5 2.05231 0.00006 -0.00005 0.00002 -0.00003 2.05229 R6 2.65657 0.00015 -0.00012 0.00012 0.00000 2.65657 R7 2.05460 0.00008 -0.00002 0.00004 0.00002 2.05462 R8 2.65600 0.00017 0.00040 0.00013 0.00053 2.65653 R9 2.05255 0.00004 -0.00011 -0.00006 -0.00017 2.05239 R10 2.57077 0.00038 -0.00044 0.00000 -0.00044 2.57033 R11 2.05184 0.00015 0.00031 0.00019 0.00050 2.05234 R12 4.31084 -0.00044 0.00128 -0.00163 -0.00035 4.31049 R13 5.38742 0.00007 0.02295 0.00728 0.03005 5.41746 R14 5.01187 -0.00012 -0.00450 -0.00173 -0.00657 5.00530 R15 5.68759 -0.00023 -0.03088 -0.00905 -0.03982 5.64777 R16 5.50535 0.00050 -0.02226 -0.00054 -0.02258 5.48277 R17 5.24392 0.00008 0.00207 0.00035 0.00258 5.24650 R18 5.34800 0.00063 -0.01197 0.00513 -0.00711 5.34088 R19 5.66273 -0.00019 0.00033 -0.00070 -0.00076 5.66197 R20 5.17648 -0.00019 -0.00544 -0.00253 -0.00726 5.16922 R21 5.10614 0.00013 0.00315 0.00130 0.00445 5.11059 A1 2.13239 -0.00017 -0.00024 -0.00032 -0.00056 2.13183 A2 2.12491 0.00004 0.00074 0.00034 0.00108 2.12600 A3 2.02587 0.00013 -0.00051 -0.00002 -0.00053 2.02534 A4 2.07521 0.00007 -0.00001 0.00004 0.00002 2.07524 A5 2.08821 0.00004 -0.00015 0.00012 -0.00004 2.08818 A6 2.11975 -0.00010 0.00017 -0.00016 0.00001 2.11976 A7 2.07460 0.00005 0.00006 0.00013 0.00019 2.07479 A8 2.10381 0.00000 -0.00020 -0.00006 -0.00026 2.10355 A9 2.10477 -0.00005 0.00014 -0.00007 0.00007 2.10484 A10 2.07683 -0.00006 0.00014 -0.00008 0.00006 2.07689 A11 2.13979 -0.00046 -0.00029 -0.00115 -0.00144 2.13836 A12 2.06656 0.00052 0.00015 0.00123 0.00138 2.06794 A13 2.13126 -0.00002 -0.00052 -0.00020 -0.00072 2.13054 A14 2.10035 0.00034 -0.00018 0.00104 0.00086 2.10121 A15 2.05158 -0.00032 0.00070 -0.00084 -0.00014 2.05144 A16 2.07604 0.00014 0.00057 0.00042 0.00099 2.07703 A17 2.11585 -0.00050 -0.00400 -0.00210 -0.00610 2.10975 A18 2.09106 0.00036 0.00346 0.00173 0.00519 2.09625 A19 2.16518 -0.00045 -0.03226 -0.01030 -0.04197 2.12322 A20 3.00385 0.00033 0.03921 0.01102 0.04896 3.05282 A21 1.98658 0.00027 0.03361 0.00961 0.04324 2.02982 A22 2.12655 0.00019 -0.00253 0.00073 -0.00197 2.12457 A23 2.24172 -0.00006 0.00178 0.00020 0.00164 2.24336 A24 2.60451 -0.00011 0.01951 -0.00008 0.02001 2.62452 A25 1.88484 0.00010 -0.01190 -0.00318 -0.01519 1.86965 A26 2.59309 0.00004 -0.00877 -0.00050 -0.00744 2.58565 A27 2.69533 0.00003 0.01114 0.00304 0.01155 2.70688 A28 2.35985 -0.00006 0.00203 -0.00025 0.00192 2.36177 A29 2.89013 -0.00010 0.00005 -0.00072 -0.00053 2.88960 D1 0.00815 -0.00005 -0.00017 0.00063 0.00047 0.00862 D2 -3.13800 -0.00003 -0.00006 0.00012 0.00006 -3.13794 D3 -3.12716 -0.00001 0.00022 0.00034 0.00056 -3.12659 D4 0.00988 0.00001 0.00033 -0.00018 0.00015 0.01003 D5 -0.00523 0.00002 0.00017 -0.00032 -0.00015 -0.00538 D6 -3.12360 -0.00012 -0.00150 -0.00299 -0.00448 -3.12808 D7 3.13042 -0.00001 -0.00019 -0.00004 -0.00023 3.13019 D8 0.01204 -0.00015 -0.00187 -0.00270 -0.00456 0.00748 D9 -0.00282 0.00002 0.00055 -0.00063 -0.00008 -0.00290 D10 3.13593 0.00007 -0.00084 0.00021 -0.00063 3.13529 D11 -3.13977 0.00000 0.00045 -0.00011 0.00033 -3.13943 D12 -0.00102 0.00005 -0.00095 0.00073 -0.00022 -0.00124 D13 -0.00492 0.00003 -0.00094 0.00035 -0.00060 -0.00552 D14 3.13952 0.00000 -0.00155 -0.00064 -0.00219 3.13733 D15 3.13952 -0.00002 0.00045 -0.00049 -0.00004 3.13948 D16 0.00077 -0.00005 -0.00016 -0.00148 -0.00163 -0.00086 D17 0.00811 -0.00006 0.00098 -0.00004 0.00095 0.00906 D18 -3.13205 -0.00001 0.00024 -0.00137 -0.00113 -3.13318 D19 -3.13620 -0.00003 0.00156 0.00090 0.00247 -3.13374 D20 0.00681 0.00001 0.00081 -0.00043 0.00039 0.00720 D21 -0.00304 0.00003 -0.00059 0.00002 -0.00057 -0.00361 D22 3.11567 0.00016 0.00096 0.00259 0.00357 3.11924 D23 3.13716 -0.00001 0.00014 0.00131 0.00145 3.13861 D24 -0.02731 0.00011 0.00169 0.00389 0.00559 -0.02172 D25 0.32128 0.00001 -0.02697 -0.01198 -0.03667 0.28461 D26 -2.73497 0.00006 0.07868 0.00616 0.08554 -2.64942 D27 -2.71587 -0.00019 -0.01412 -0.01258 -0.02970 -2.74556 D28 -2.79689 -0.00013 -0.02862 -0.01465 -0.04099 -2.83788 D29 0.43004 -0.00008 0.07703 0.00349 0.08122 0.51127 D30 0.44914 -0.00033 -0.01577 -0.01526 -0.03402 0.41513 D31 0.56019 0.00002 -0.02811 -0.00319 -0.02943 0.53075 D32 -0.36235 -0.00010 0.00942 0.00456 0.02124 -0.34111 D33 -2.47956 -0.00013 -0.01366 -0.00302 -0.01977 -2.49933 D34 2.88109 -0.00026 0.02387 0.00473 0.03090 2.91199 D35 2.48473 0.00003 0.04186 0.00351 0.04461 2.52934 D36 -1.01811 0.00001 0.06354 0.01991 0.07923 -0.93888 D37 -0.45176 -0.00024 0.03507 0.00017 0.03600 -0.41576 D38 0.28675 -0.00005 -0.00934 -0.01231 -0.02238 0.26437 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.283044 0.001800 NO RMS Displacement 0.062411 0.001200 NO Predicted change in Energy=-3.096811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:34:10 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928518 0.265872 -0.299900 2 6 0 0.776627 0.454741 1.083174 3 6 0 1.895167 0.849985 1.843418 4 6 0 3.126550 1.038496 1.191939 5 6 0 3.204340 0.820421 -0.194638 6 7 0 2.122977 0.442602 -0.928082 7 1 0 1.805988 1.009414 2.915219 8 1 0 0.095834 -0.024824 -0.932480 9 1 0 -0.194830 0.299148 1.543074 10 1 0 4.024888 1.346174 1.719087 11 1 0 4.146024 0.951807 -0.719502 12 47 0 2.315020 0.149369 -3.182002 13 47 0 0.014845 0.082878 -4.891771 14 47 0 2.762596 -0.249661 -5.761926 15 47 0 5.055594 -0.454341 -4.210072 16 47 0 7.618797 -1.590065 -3.852372 17 47 0 7.000050 0.422233 -2.105829 18 47 0 6.959740 2.206275 -0.073737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404149 0.000000 3 C 2.422686 1.409014 0.000000 4 C 2.766564 2.423787 1.405797 0.000000 5 C 2.344776 2.767728 2.422495 1.405775 0.000000 6 N 1.361095 2.420322 2.810529 2.420070 1.360159 7 H 3.414645 2.173393 1.087257 2.171273 3.415014 8 H 1.085368 2.180899 3.421768 3.850850 3.304793 9 H 2.158604 1.086023 2.182136 3.420745 3.853016 10 H 3.851087 3.427863 2.190291 1.086076 2.147570 11 H 3.316461 3.853512 3.412519 2.168052 1.086053 12 Ag 3.200386 4.544406 5.091363 4.536572 3.188345 13 Ag 4.685464 6.034780 7.034688 6.899815 5.725374 14 Ag 5.784751 7.162098 7.733234 7.081529 5.686379 15 Ag 5.730699 6.866909 6.952288 5.927183 4.601724 16 Ag 7.798999 8.680791 8.435390 7.248081 6.219074 17 Ag 6.336350 6.992982 6.468335 5.124359 4.268327 18 Ag 6.339712 6.529717 5.582553 4.202259 4.004776 6 7 8 9 10 6 N 0.000000 7 H 3.897784 0.000000 8 H 2.080340 4.335789 0.000000 9 H 3.391080 2.527951 2.513526 0.000000 10 H 3.382486 2.543159 4.934360 4.351238 0.000000 11 H 2.096548 4.323226 4.171715 4.938444 2.473239 12 Ag 2.281013 6.178583 3.164723 5.352394 5.326975 13 Ag 4.503827 8.063235 3.961584 6.441892 7.834527 14 Ag 4.924874 8.820046 5.521387 7.900037 7.752781 15 Ag 4.491793 7.966950 5.960395 7.825177 6.281650 16 Ag 6.548835 9.292272 8.220141 9.681566 7.251126 17 Ag 5.017305 7.248033 7.017464 8.068206 4.933075 18 Ag 5.218690 6.076799 7.268317 7.578857 3.545045 11 12 13 14 15 11 H 0.000000 12 Ag 3.171811 0.000000 13 Ag 5.935445 2.866799 0.000000 14 Ag 5.365020 2.648690 2.901359 0.000000 15 Ag 3.871517 2.988669 5.114926 2.776326 0.000000 16 Ag 5.323170 5.621840 7.854882 5.387556 2.826274 17 Ag 3.216802 4.814781 7.527930 5.636888 2.996186 18 Ag 3.147650 5.955300 8.715150 7.483524 5.273890 16 17 18 16 Ag 0.000000 17 Ag 2.735435 0.000000 18 Ag 5.396725 2.704409 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1395556 0.0725555 0.0511950 Leave Link 202 at Wed Jul 16 03:34:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1747.3380733264 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:34:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18459. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:34:48 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:34:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10239.6566262163 Leave Link 401 at Wed Jul 16 03:35:19 2008, MaxMem= 1009254400 cpu: 37.3 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91600158416 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91600158416 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 8.09D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.63D-04 MaxDP=7.79D-03 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91702706716 Delta-E= -0.001025482996 Rises=F Damp=T DIIS: error= 8.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91702706716 IErMin= 2 ErrMin= 8.40D-04 ErrMax= 8.40D-04 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 8.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.40D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=5.10D-03 DE=-1.03D-03 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91814132982 Delta-E= -0.001114262666 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91814132982 IErMin= 3 ErrMin= 3.09D-04 ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.677D+00 0.126D+01 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.675D+00 0.126D+01 0.417D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=1.39D-03 DE=-1.11D-03 OVMax= 2.76D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91817135217 Delta-E= -0.000030022344 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91817135217 IErMin= 4 ErrMin= 9.33D-05 ErrMax= 9.33D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D+00 0.344D+00 0.209D+00 0.634D+00 Coeff: -0.187D+00 0.344D+00 0.209D+00 0.634D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=3.66D-04 DE=-3.00D-05 OVMax= 1.02D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91817269408 Delta-E= -0.000001341914 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91817269408 IErMin= 5 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.586D-01 0.825D-01 0.412D+00 0.479D+00 Coeff: -0.328D-01 0.586D-01 0.825D-01 0.412D+00 0.479D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=1.80D-04 DE=-1.34D-06 OVMax= 2.67D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91817310131 Delta-E= -0.000000407233 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91817310131 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.222D-01 0.189D-01 0.156D+00 0.274D+00 0.563D+00 Coeff: 0.114D-01-0.222D-01 0.189D-01 0.156D+00 0.274D+00 0.563D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=4.25D-05 DE=-4.07D-07 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91817313844 Delta-E= -0.000000037126 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91817313844 IErMin= 7 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.220D-01 0.535D-03 0.365D-01 0.968D-01 0.336D+00 Coeff-Com: 0.541D+00 Coeff: 0.117D-01-0.220D-01 0.535D-03 0.365D-01 0.968D-01 0.336D+00 Coeff: 0.541D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=2.07D-05 DE=-3.71D-08 OVMax= 7.31D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91817314553 Delta-E= -0.000000007089 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91817314553 IErMin= 8 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-02-0.769D-02-0.169D-02-0.574D-03 0.119D-01 0.843D-01 Coeff-Com: 0.249D+00 0.660D+00 Coeff: 0.412D-02-0.769D-02-0.169D-02-0.574D-03 0.119D-01 0.843D-01 Coeff: 0.249D+00 0.660D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=7.01D-06 DE=-7.09D-09 OVMax= 3.60D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91817314623 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91817314623 IErMin= 9 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.706D-03-0.611D-03-0.351D-02-0.700D-02-0.607D-02 Coeff-Com: 0.434D-01 0.333D+00 0.641D+00 Coeff: 0.392D-03-0.706D-03-0.611D-03-0.351D-02-0.700D-02-0.607D-02 Coeff: 0.434D-01 0.333D+00 0.641D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.26D-06 DE=-7.04D-10 OVMax= 1.90D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91817314634 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91817314634 IErMin=10 ErrMin= 9.62D-08 ErrMax= 9.62D-08 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-03 0.848D-03-0.207D-04-0.155D-02-0.551D-02-0.169D-01 Coeff-Com: -0.215D-01 0.489D-01 0.299D+00 0.697D+00 Coeff: -0.446D-03 0.848D-03-0.207D-04-0.155D-02-0.551D-02-0.169D-01 Coeff: -0.215D-01 0.489D-01 0.299D+00 0.697D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=1.22D-06 DE=-1.12D-10 OVMax= 8.78D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91817314637 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91817314637 IErMin=11 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 6.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.483D-03 0.837D-04-0.270D-03-0.174D-02-0.742D-02 Coeff-Com: -0.160D-01-0.191D-01 0.574D-01 0.313D+00 0.674D+00 Coeff: -0.257D-03 0.483D-03 0.837D-04-0.270D-03-0.174D-02-0.742D-02 Coeff: -0.160D-01-0.191D-01 0.574D-01 0.313D+00 0.674D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=4.35D-07 DE=-2.23D-11 OVMax= 3.38D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91817314637 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91817314637 IErMin=12 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 7.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-04 0.139D-03 0.376D-04 0.282D-04-0.252D-03-0.165D-02 Coeff-Com: -0.555D-02-0.160D-01-0.507D-02 0.675D-01 0.311D+00 0.650D+00 Coeff: -0.744D-04 0.139D-03 0.376D-04 0.282D-04-0.252D-03-0.165D-02 Coeff: -0.555D-02-0.160D-01-0.507D-02 0.675D-01 0.311D+00 0.650D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=1.64D-07 DE=-4.09D-12 OVMax= 8.90D-07 SCF Done: E(RB+HF-LYP) = -1268.91817315 A.U. after 12 cycles Convg = 0.6850D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244895797054D+02 PE=-6.283913468122D+03 EE= 2.643167641944D+03 Leave Link 502 at Wed Jul 16 03:37:34 2008, MaxMem= 1009254400 cpu: 496.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18459. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:37:53 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:38:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:39:09 2008, MaxMem= 1009254400 cpu: 214.4 (Enter /share/apps//g03/l716.exe) Dipole =-9.19325516D+00-5.45603504D-01 7.29884140D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229667 -0.000214882 -0.000067029 2 6 -0.000260680 -0.000119985 -0.000285026 3 6 0.000161118 0.000284709 0.000317521 4 6 0.000361676 -0.000168357 -0.000498651 5 6 0.000173528 0.000068799 0.000689109 6 7 0.000094648 0.000387329 -0.000905692 7 1 0.000053059 -0.000067654 0.000097145 8 1 -0.000225469 0.000006138 -0.000107366 9 1 -0.000039316 0.000042433 0.000072714 10 1 -0.000118729 -0.000002930 0.000394372 11 1 -0.000056453 -0.000018120 -0.000313832 12 47 0.000344901 -0.000502811 0.000502988 13 47 -0.000639135 0.000130975 0.000157924 14 47 0.000180001 0.000003886 -0.000320929 15 47 -0.000539414 0.000536504 0.000239834 16 47 0.000893061 -0.000378982 0.000084299 17 47 -0.000282352 -0.000038233 0.000012445 18 47 0.000129222 0.000051181 -0.000069827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905692 RMS 0.000322951 Leave Link 716 at Wed Jul 16 03:39:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000890059 RMS 0.000211592 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 Trust test= 1.40D+00 RLast= 2.05D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00035 0.00160 0.00257 0.00379 0.00866 Eigenvalues --- 0.00920 0.01139 0.01901 0.01949 0.01960 Eigenvalues --- 0.02015 0.02032 0.02070 0.02092 0.02214 Eigenvalues --- 0.02757 0.03248 0.04116 0.05586 0.07122 Eigenvalues --- 0.08089 0.08784 0.09126 0.09263 0.11236 Eigenvalues --- 0.11814 0.14389 0.16013 0.16027 0.16058 Eigenvalues --- 0.16322 0.19037 0.22035 0.22804 0.23937 Eigenvalues --- 0.24909 0.25953 0.34955 0.34993 0.35204 Eigenvalues --- 0.35403 0.35691 0.41329 0.42262 0.44572 Eigenvalues --- 0.45661 0.51585 0.573771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.01583127D-05. Quartic linear search produced a step of 0.81909. Iteration 1 RMS(Cart)= 0.03657466 RMS(Int)= 0.00808123 Iteration 2 RMS(Cart)= 0.02692442 RMS(Int)= 0.00191145 Iteration 3 RMS(Cart)= 0.00115137 RMS(Int)= 0.00154838 Iteration 4 RMS(Cart)= 0.00006389 RMS(Int)= 0.00154834 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00154834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65346 0.00009 0.00002 0.00006 0.00008 2.65354 R2 2.57210 0.00033 0.00004 0.00016 0.00020 2.57230 R3 2.05105 0.00023 0.00005 0.00011 0.00016 2.05121 R4 2.66265 0.00048 -0.00002 0.00015 0.00013 2.66278 R5 2.05229 0.00006 -0.00002 0.00002 0.00000 2.05229 R6 2.65657 0.00016 0.00000 0.00013 0.00013 2.65670 R7 2.05462 0.00008 0.00002 0.00004 0.00005 2.05467 R8 2.65653 0.00000 0.00044 -0.00015 0.00029 2.65682 R9 2.05239 0.00009 -0.00014 0.00001 -0.00012 2.05226 R10 2.57033 0.00039 -0.00036 -0.00004 -0.00040 2.56993 R11 2.05234 0.00010 0.00041 0.00006 0.00047 2.05281 R12 4.31049 -0.00055 -0.00029 -0.00202 -0.00231 4.30818 R13 5.41746 0.00013 0.02461 0.00705 0.03125 5.44871 R14 5.00530 -0.00009 -0.00538 -0.00073 -0.00657 4.99873 R15 5.64777 -0.00009 -0.03262 -0.00662 -0.03892 5.60885 R16 5.48277 0.00051 -0.01849 0.00144 -0.01647 5.46630 R17 5.24650 0.00033 0.00211 0.00258 0.00461 5.25111 R18 5.34088 0.00089 -0.00582 0.00637 0.00020 5.34108 R19 5.66197 -0.00012 -0.00062 0.00058 -0.00050 5.66147 R20 5.16922 0.00006 -0.00594 -0.00030 -0.00539 5.16383 R21 5.11059 -0.00002 0.00364 0.00002 0.00367 5.11426 A1 2.13183 -0.00017 -0.00046 -0.00029 -0.00074 2.13109 A2 2.12600 0.00003 0.00089 0.00032 0.00120 2.12720 A3 2.02534 0.00014 -0.00043 -0.00003 -0.00047 2.02487 A4 2.07524 0.00005 0.00002 0.00002 0.00004 2.07527 A5 2.08818 0.00004 -0.00003 0.00012 0.00009 2.08827 A6 2.11976 -0.00009 0.00001 -0.00013 -0.00012 2.11963 A7 2.07479 0.00005 0.00016 0.00013 0.00028 2.07507 A8 2.10355 0.00002 -0.00022 0.00001 -0.00021 2.10334 A9 2.10484 -0.00007 0.00006 -0.00013 -0.00008 2.10476 A10 2.07689 -0.00006 0.00005 -0.00012 -0.00007 2.07682 A11 2.13836 -0.00038 -0.00118 -0.00079 -0.00197 2.13639 A12 2.06794 0.00044 0.00113 0.00092 0.00204 2.06998 A13 2.13054 0.00004 -0.00059 0.00000 -0.00059 2.12995 A14 2.10121 0.00029 0.00071 0.00097 0.00167 2.10288 A15 2.05144 -0.00033 -0.00012 -0.00097 -0.00109 2.05035 A16 2.07703 0.00009 0.00081 0.00027 0.00108 2.07812 A17 2.10975 -0.00032 -0.00500 -0.00137 -0.00638 2.10337 A18 2.09625 0.00023 0.00425 0.00112 0.00536 2.10161 A19 2.12322 -0.00039 -0.03437 -0.00942 -0.04171 2.08151 A20 3.05282 0.00029 0.04011 0.00993 0.04869 3.10150 A21 2.02982 0.00020 0.03541 0.00857 0.04268 2.07250 A22 2.12457 0.00021 -0.00162 0.00132 -0.00046 2.12411 A23 2.24336 -0.00007 0.00134 0.00011 0.00108 2.24444 A24 2.62452 0.00001 0.01639 0.00150 0.01829 2.64282 A25 1.86965 0.00016 -0.01245 -0.00217 -0.01475 1.85489 A26 2.58565 -0.00001 -0.00610 -0.00103 -0.00504 2.58061 A27 2.70688 0.00004 0.00946 0.00283 0.00918 2.71606 A28 2.36177 0.00016 0.00157 0.00111 0.00275 2.36452 A29 2.88960 -0.00031 -0.00043 -0.00124 -0.00160 2.88800 D1 0.00862 -0.00006 0.00038 -0.00107 -0.00068 0.00794 D2 -3.13794 -0.00003 0.00005 -0.00065 -0.00060 -3.13854 D3 -3.12659 -0.00002 0.00046 -0.00029 0.00018 -3.12642 D4 0.01003 0.00001 0.00013 0.00012 0.00026 0.01029 D5 -0.00538 0.00003 -0.00012 0.00029 0.00017 -0.00521 D6 -3.12808 -0.00009 -0.00367 -0.00124 -0.00488 -3.13296 D7 3.13019 -0.00001 -0.00019 -0.00044 -0.00064 3.12955 D8 0.00748 -0.00013 -0.00374 -0.00197 -0.00569 0.00180 D9 -0.00290 0.00002 -0.00007 0.00096 0.00089 -0.00201 D10 3.13529 0.00008 -0.00052 0.00062 0.00010 3.13539 D11 -3.13943 -0.00001 0.00027 0.00053 0.00081 -3.13862 D12 -0.00124 0.00005 -0.00018 0.00020 0.00002 -0.00122 D13 -0.00552 0.00005 -0.00049 -0.00014 -0.00063 -0.00615 D14 3.13733 0.00003 -0.00179 -0.00087 -0.00266 3.13467 D15 3.13948 -0.00001 -0.00003 0.00020 0.00016 3.13964 D16 -0.00086 -0.00003 -0.00134 -0.00054 -0.00187 -0.00273 D17 0.00906 -0.00008 0.00077 -0.00066 0.00012 0.00918 D18 -3.13318 -0.00001 -0.00092 -0.00122 -0.00214 -3.13533 D19 -3.13374 -0.00007 0.00202 0.00004 0.00207 -3.13167 D20 0.00720 0.00000 0.00032 -0.00052 -0.00019 0.00701 D21 -0.00361 0.00004 -0.00047 0.00059 0.00012 -0.00349 D22 3.11924 0.00016 0.00292 0.00208 0.00503 3.12427 D23 3.13861 -0.00002 0.00119 0.00114 0.00232 3.14093 D24 -0.02172 0.00009 0.00458 0.00263 0.00723 -0.01449 D25 0.28461 0.00001 -0.03004 -0.00818 -0.03535 0.24927 D26 -2.64942 0.00006 0.07007 0.00335 0.07383 -2.57559 D27 -2.74556 -0.00021 -0.02432 -0.01304 -0.04066 -2.78622 D28 -2.83788 -0.00011 -0.03357 -0.00972 -0.04042 -2.87830 D29 0.51127 -0.00006 0.06653 0.00181 0.06876 0.58003 D30 0.41513 -0.00033 -0.02786 -0.01458 -0.04572 0.36940 D31 0.53075 0.00010 -0.02411 -0.00105 -0.02264 0.50812 D32 -0.34111 -0.00010 0.01740 0.00654 0.03334 -0.30777 D33 -2.49933 -0.00008 -0.01620 -0.00517 -0.02533 -2.52466 D34 2.91199 -0.00028 0.02531 0.00242 0.03064 2.94263 D35 2.52934 0.00015 0.03654 0.00782 0.04346 2.57280 D36 -0.93888 -0.00014 0.06490 0.02024 0.07989 -0.85899 D37 -0.41576 -0.00039 0.02949 -0.00369 0.02653 -0.38923 D38 0.26437 -0.00011 -0.01834 -0.01530 -0.03436 0.23000 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.283679 0.001800 NO RMS Displacement 0.064319 0.001200 NO Predicted change in Energy=-2.853278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:39:31 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930741 0.291624 -0.312568 2 6 0 0.751369 0.491935 1.065639 3 6 0 1.859968 0.870196 1.848865 4 6 0 3.109191 1.032023 1.224599 5 6 0 3.214294 0.804257 -0.158770 6 7 0 2.142638 0.442362 -0.913781 7 1 0 1.749497 1.037786 2.917462 8 1 0 0.107762 0.013297 -0.963301 9 1 0 -0.233014 0.357938 1.504365 10 1 0 3.999314 1.328007 1.771859 11 1 0 4.168936 0.916563 -0.664830 12 47 0 2.368995 0.119723 -3.159248 13 47 0 0.008804 0.003640 -4.811410 14 47 0 2.729985 -0.290338 -5.747430 15 47 0 5.069575 -0.440733 -4.255709 16 47 0 7.683358 -1.485933 -4.002488 17 47 0 7.023944 0.413249 -2.151737 18 47 0 6.973368 2.114927 -0.047917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404192 0.000000 3 C 2.422808 1.409083 0.000000 4 C 2.767077 2.424105 1.405864 0.000000 5 C 2.345434 2.768163 2.422632 1.405929 0.000000 6 N 1.361203 2.419957 2.809832 2.419627 1.359947 7 H 3.414705 2.173352 1.087286 2.171310 3.415168 8 H 1.085455 2.181724 3.422393 3.851400 3.305061 9 H 2.158696 1.086023 2.182122 3.420963 3.853460 10 H 3.851632 3.427377 2.189138 1.086011 2.148930 11 H 3.316707 3.854166 3.413524 2.169408 1.086301 12 Ag 3.194012 4.539265 5.089550 4.538535 3.191549 13 Ag 4.601357 5.943866 6.966850 6.863190 5.706419 14 Ag 5.754449 7.137562 7.733529 7.106450 5.715401 15 Ag 5.763215 6.916178 7.020394 6.003823 4.666580 16 Ag 7.897661 8.811943 8.584960 7.388203 6.323896 17 Ag 6.365882 7.050028 6.548303 5.206517 4.317202 18 Ag 6.317263 6.525901 5.594104 4.209970 3.982559 6 7 8 9 10 6 N 0.000000 7 H 3.897116 0.000000 8 H 2.080208 4.336495 0.000000 9 H 3.390911 2.527723 2.514812 0.000000 10 H 3.382939 2.541322 4.934951 4.350309 0.000000 11 H 2.095883 4.324488 4.171104 4.939092 2.476996 12 Ag 2.279793 6.176814 3.153837 5.345698 5.332327 13 Ag 4.465113 7.989677 3.849394 6.330326 7.811373 14 Ag 4.924022 8.820750 5.464077 7.860544 7.795508 15 Ag 4.529382 8.041351 5.972075 7.869801 6.372242 16 Ag 6.630084 9.458625 8.299036 9.818056 7.404966 17 Ag 5.035924 7.342113 7.028934 8.126105 5.037834 18 Ag 5.184896 6.102666 7.238184 7.578161 3.574328 11 12 13 14 15 11 H 0.000000 12 Ag 3.177556 0.000000 13 Ag 5.944263 2.883334 0.000000 14 Ag 5.418489 2.645213 2.892642 0.000000 15 Ag 3.943072 2.968075 5.110545 2.778765 0.000000 16 Ag 5.409539 5.615304 7.859514 5.386110 2.826380 17 Ag 3.258111 4.771770 7.513577 5.644656 2.995921 18 Ag 3.111510 5.904360 8.697905 7.501737 5.278384 16 17 18 16 Ag 0.000000 17 Ag 2.732581 0.000000 18 Ag 5.395268 2.706349 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1388646 0.0733296 0.0508528 Leave Link 202 at Wed Jul 16 03:39:42 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1746.9936479412 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:39:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4468 LenP2D= 18439. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:40:08 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:40:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10239.1823848416 Leave Link 401 at Wed Jul 16 03:40:39 2008, MaxMem= 1009254400 cpu: 37.3 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91580903978 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91580903978 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 8.66D-04 BMatP= 8.66D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.82D-04 MaxDP=8.43D-03 OVMax= 1.51D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91694281762 Delta-E= -0.001133777839 Rises=F Damp=T DIIS: error= 8.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91694281762 IErMin= 2 ErrMin= 8.83D-04 ErrMax= 8.83D-04 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 8.66D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=5.51D-03 DE=-1.13D-03 OVMax= 3.88D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91818362698 Delta-E= -0.001240809358 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91818362698 IErMin= 3 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.666D+00 0.124D+01 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.664D+00 0.124D+01 0.429D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=1.42D-03 DE=-1.24D-03 OVMax= 2.60D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91821158427 Delta-E= -0.000027957288 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91821158427 IErMin= 4 ErrMin= 8.94D-05 ErrMax= 8.94D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.318D+00 0.221D+00 0.634D+00 Coeff: -0.173D+00 0.318D+00 0.221D+00 0.634D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=3.69D-04 DE=-2.80D-05 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91821319466 Delta-E= -0.000001610390 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91821319466 IErMin= 5 ErrMin= 5.77D-05 ErrMax= 5.77D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.539D-01 0.906D-01 0.402D+00 0.484D+00 Coeff: -0.304D-01 0.539D-01 0.906D-01 0.402D+00 0.484D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.80D-04 DE=-1.61D-06 OVMax= 2.72D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91821359982 Delta-E= -0.000000405164 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91821359982 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.223D-01 0.219D-01 0.151D+00 0.282D+00 0.555D+00 Coeff: 0.115D-01-0.223D-01 0.219D-01 0.151D+00 0.282D+00 0.555D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.81D-05 DE=-4.05D-07 OVMax= 1.45D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91821364137 Delta-E= -0.000000041551 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91821364137 IErMin= 7 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.213D-01 0.124D-02 0.351D-01 0.101D+00 0.330D+00 Coeff-Com: 0.543D+00 Coeff: 0.113D-01-0.213D-01 0.124D-02 0.351D-01 0.101D+00 0.330D+00 Coeff: 0.543D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=2.18D-05 DE=-4.16D-08 OVMax= 7.68D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91821364892 Delta-E= -0.000000007546 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91821364892 IErMin= 8 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-02-0.760D-02-0.172D-02-0.607D-03 0.138D-01 0.872D-01 Coeff-Com: 0.262D+00 0.643D+00 Coeff: 0.408D-02-0.760D-02-0.172D-02-0.607D-03 0.138D-01 0.872D-01 Coeff: 0.262D+00 0.643D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=7.06D-06 DE=-7.55D-09 OVMax= 3.87D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91821364972 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91821364972 IErMin= 9 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.724D-03-0.666D-03-0.333D-02-0.668D-02-0.354D-02 Coeff-Com: 0.477D-01 0.313D+00 0.653D+00 Coeff: 0.401D-03-0.724D-03-0.666D-03-0.333D-02-0.668D-02-0.354D-02 Coeff: 0.477D-01 0.313D+00 0.653D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.74D-06 DE=-8.02D-10 OVMax= 2.08D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91821364986 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91821364986 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.866D-03-0.386D-04-0.151D-02-0.575D-02-0.165D-01 Coeff-Com: -0.225D-01 0.400D-01 0.305D+00 0.700D+00 Coeff: -0.457D-03 0.866D-03-0.386D-04-0.151D-02-0.575D-02-0.165D-01 Coeff: -0.225D-01 0.400D-01 0.305D+00 0.700D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.51D-06 DE=-1.41D-10 OVMax= 1.01D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.91821364989 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91821364989 IErMin=11 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 9.10D-13 BMatP= 7.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.505D-03 0.813D-04-0.297D-03-0.196D-02-0.771D-02 Coeff-Com: -0.174D-01-0.220D-01 0.585D-01 0.325D+00 0.665D+00 Coeff: -0.269D-03 0.505D-03 0.813D-04-0.297D-03-0.196D-02-0.771D-02 Coeff: -0.174D-01-0.220D-01 0.585D-01 0.325D+00 0.665D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=5.42D-07 DE=-3.05D-11 OVMax= 3.80D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91821364987 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91821364989 IErMin=12 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 9.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.109D-03 0.341D-04 0.437D-04-0.164D-03-0.120D-02 Coeff-Com: -0.475D-02-0.147D-01-0.102D-01 0.483D-01 0.263D+00 0.719D+00 Coeff: -0.586D-04 0.109D-03 0.341D-04 0.437D-04-0.164D-03-0.120D-02 Coeff: -0.475D-02-0.147D-01-0.102D-01 0.483D-01 0.263D+00 0.719D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=1.81D-07 DE= 1.82D-11 OVMax= 1.09D-06 SCF Done: E(RB+HF-LYP) = -1268.91821365 A.U. after 12 cycles Convg = 0.7519D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244890755371D+02 PE=-6.283222894938D+03 EE= 2.642821957810D+03 Leave Link 502 at Wed Jul 16 03:42:55 2008, MaxMem= 1009254400 cpu: 496.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4468 LenP2D= 18439. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:43:14 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:43:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:44:29 2008, MaxMem= 1009254400 cpu: 213.7 (Enter /share/apps//g03/l716.exe) Dipole =-9.22336108D+00-4.59645936D-01 7.30154922D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153024 -0.000077514 0.000025017 2 6 -0.000209103 -0.000136882 -0.000215119 3 6 0.000064555 0.000282776 0.000225140 4 6 0.000253703 -0.000143733 -0.000473362 5 6 0.000160617 0.000141926 0.000625820 6 7 -0.000030672 0.000120398 -0.000906174 7 1 0.000053424 -0.000055450 0.000087701 8 1 -0.000192045 -0.000018743 -0.000080310 9 1 -0.000039956 0.000033732 0.000053613 10 1 -0.000003520 -0.000053877 0.000289103 11 1 -0.000067021 -0.000008912 -0.000178958 12 47 0.000227982 -0.000306458 0.000605568 13 47 -0.000589869 0.000106986 0.000090788 14 47 0.000016520 -0.000030256 -0.000533735 15 47 -0.000319871 0.000481491 0.000415791 16 47 0.000971954 -0.000497398 -0.000106546 17 47 -0.000368601 0.000247295 0.000254572 18 47 0.000224926 -0.000085380 -0.000178908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971954 RMS 0.000312439 Leave Link 716 at Wed Jul 16 03:44:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000891432 RMS 0.000206214 Search for a local minimum. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 Trust test= 1.42D+00 RLast= 2.00D-01 DXMaxT set to 8.96D-01 Eigenvalues --- 0.00032 0.00165 0.00250 0.00348 0.00744 Eigenvalues --- 0.00891 0.01143 0.01899 0.01951 0.01967 Eigenvalues --- 0.02020 0.02047 0.02075 0.02098 0.02213 Eigenvalues --- 0.02742 0.03328 0.03872 0.05658 0.07182 Eigenvalues --- 0.08218 0.08805 0.09199 0.09277 0.11247 Eigenvalues --- 0.11700 0.14178 0.16011 0.16028 0.16083 Eigenvalues --- 0.16319 0.17798 0.22036 0.22798 0.23722 Eigenvalues --- 0.25007 0.27406 0.34955 0.34993 0.35202 Eigenvalues --- 0.35434 0.35661 0.41439 0.42194 0.44570 Eigenvalues --- 0.45770 0.51497 0.564701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82868439D-05. Quartic linear search produced a step of 0.93099. Iteration 1 RMS(Cart)= 0.00857443 RMS(Int)= 0.02406809 Iteration 2 RMS(Cart)= 0.00198696 RMS(Int)= 0.02344319 Iteration 3 RMS(Cart)= 0.00187271 RMS(Int)= 0.02285484 Iteration 4 RMS(Cart)= 0.00176892 RMS(Int)= 0.02229965 Iteration 5 RMS(Cart)= 0.00167429 RMS(Int)= 0.02177464 Iteration 6 RMS(Cart)= 0.00158769 RMS(Int)= 0.02127724 Iteration 7 RMS(Cart)= 0.00150820 RMS(Int)= 0.02080514 Iteration 8 RMS(Cart)= 0.00143500 RMS(Int)= 0.02035631 Iteration 9 RMS(Cart)= 0.00136741 RMS(Int)= 0.01992896 Iteration 10 RMS(Cart)= 0.00130484 RMS(Int)= 0.01952146 Iteration 11 RMS(Cart)= 0.00124677 RMS(Int)= 0.01913238 Iteration 12 RMS(Cart)= 0.00119277 RMS(Int)= 0.01876041 Iteration 13 RMS(Cart)= 0.00114243 RMS(Int)= 0.01840437 Iteration 14 RMS(Cart)= 0.00109542 RMS(Int)= 0.01806320 Iteration 15 RMS(Cart)= 0.00105144 RMS(Int)= 0.01773594 Iteration 16 RMS(Cart)= 0.00101022 RMS(Int)= 0.01742169 Iteration 17 RMS(Cart)= 0.00097152 RMS(Int)= 0.01711966 Iteration 18 RMS(Cart)= 0.00093513 RMS(Int)= 0.01682911 Iteration 19 RMS(Cart)= 0.00090087 RMS(Int)= 0.01654937 Iteration 20 RMS(Cart)= 0.00086855 RMS(Int)= 0.01627981 Iteration 21 RMS(Cart)= 0.00083804 RMS(Int)= 0.01601985 Iteration 22 RMS(Cart)= 0.00080918 RMS(Int)= 0.01576898 Iteration 23 RMS(Cart)= 0.00078187 RMS(Int)= 0.01552669 Iteration 24 RMS(Cart)= 0.00075599 RMS(Int)= 0.01529254 Iteration 25 RMS(Cart)= 0.00073142 RMS(Int)= 0.01506611 Iteration 26 RMS(Cart)= 0.00070810 RMS(Int)= 0.01484701 Iteration 27 RMS(Cart)= 0.00068592 RMS(Int)= 0.01463486 Iteration 28 RMS(Cart)= 0.00066481 RMS(Int)= 0.01442934 Iteration 29 RMS(Cart)= 0.00064470 RMS(Int)= 0.01423012 Iteration 30 RMS(Cart)= 0.00062552 RMS(Int)= 0.01403691 Iteration 31 RMS(Cart)= 0.00060723 RMS(Int)= 0.01384943 Iteration 32 RMS(Cart)= 0.00058975 RMS(Int)= 0.01366742 Iteration 33 RMS(Cart)= 0.00057304 RMS(Int)= 0.01349063 Iteration 34 RMS(Cart)= 0.00055707 RMS(Int)= 0.01331884 Iteration 35 RMS(Cart)= 0.00054176 RMS(Int)= 0.01315183 Iteration 36 RMS(Cart)= 0.00052710 RMS(Int)= 0.01298939 Iteration 37 RMS(Cart)= 0.00051305 RMS(Int)= 0.01283134 Iteration 38 RMS(Cart)= 0.00049957 RMS(Int)= 0.01267749 Iteration 39 RMS(Cart)= 0.00048662 RMS(Int)= 0.01252767 Iteration 40 RMS(Cart)= 0.00047419 RMS(Int)= 0.01238173 Iteration 41 RMS(Cart)= 0.00046223 RMS(Int)= 0.01223950 Iteration 42 RMS(Cart)= 0.00045074 RMS(Int)= 0.01210084 Iteration 43 RMS(Cart)= 0.00043967 RMS(Int)= 0.01196562 Iteration 44 RMS(Cart)= 0.00042901 RMS(Int)= 0.01183370 Iteration 45 RMS(Cart)= 0.00041874 RMS(Int)= 0.01170495 Iteration 46 RMS(Cart)= 0.00040884 RMS(Int)= 0.01157927 Iteration 47 RMS(Cart)= 0.00039929 RMS(Int)= 0.01145653 Iteration 48 RMS(Cart)= 0.00039007 RMS(Int)= 0.01133663 Iteration 49 RMS(Cart)= 0.00038116 RMS(Int)= 0.01121946 Iteration 50 RMS(Cart)= 0.00037255 RMS(Int)= 0.01110493 Iteration 51 RMS(Cart)= 0.00036423 RMS(Int)= 0.01099293 Iteration 52 RMS(Cart)= 0.00035618 RMS(Int)= 0.01088338 Iteration 53 RMS(Cart)= 0.00034838 RMS(Int)= 0.01077619 Iteration 54 RMS(Cart)= 0.00034083 RMS(Int)= 0.01067126 Iteration 55 RMS(Cart)= 0.00033351 RMS(Int)= 0.01056851 Iteration 56 RMS(Cart)= 0.00032640 RMS(Int)= 0.01046786 Iteration 57 RMS(Cart)= 0.00031950 RMS(Int)= 0.01036921 Iteration 58 RMS(Cart)= 0.00031280 RMS(Int)= 0.01027248 Iteration 59 RMS(Cart)= 0.00030627 RMS(Int)= 0.01017756 Iteration 60 RMS(Cart)= 0.00029990 RMS(Int)= 0.01008435 Iteration 61 RMS(Cart)= 0.00029369 RMS(Int)= 0.00999270 Iteration 62 RMS(Cart)= 0.00028760 RMS(Int)= 0.00990245 Iteration 63 RMS(Cart)= 0.00028161 RMS(Int)= 0.00981332 Iteration 64 RMS(Cart)= 0.00027568 RMS(Int)= 0.00972486 Iteration 65 RMS(Cart)= 0.00026972 RMS(Int)= 0.00963609 Iteration 66 RMS(Cart)= 0.00026359 RMS(Int)= 0.00954386 Iteration 67 RMS(Cart)= 0.00025678 RMS(Int)= 0.00941899 Iteration 68 RMS(Cart)= 0.00024329 RMS(Int)= 0.46997914 Iteration 69 RMS(Cart)= 0.02272902 RMS(Int)= 0.46789310 Iteration 70 RMS(Cart)= 0.00146810 RMS(Int)= 0.43793543 Iteration 71 RMS(Cart)= 0.00237614 RMS(Int)= 0.41395835 Iteration 72 RMS(Cart)= 0.00168844 RMS(Int)= 0.38655955 Iteration 73 RMS(Cart)= 0.00133300 RMS(Int)= 0.35726613 Iteration 74 RMS(Cart)= 0.00141091 RMS(Int)= 0.32716464 Iteration 75 RMS(Cart)= 0.00189873 RMS(Int)= 0.29748591 Iteration 76 RMS(Cart)= 0.00221394 RMS(Int)= 0.26894505 Iteration 77 RMS(Cart)= 0.00212875 RMS(Int)= 0.24330639 Iteration 78 RMS(Cart)= 0.00156417 RMS(Int)= 0.22474427 Iteration 79 RMS(Cart)= 0.00073667 RMS(Int)= 0.21665853 Iteration 80 RMS(Cart)= 0.00035735 RMS(Int)= 0.21289362 Iteration 81 RMS(Cart)= 0.00027231 RMS(Int)= 0.20998929 Iteration 82 RMS(Cart)= 0.00023923 RMS(Int)= 0.20738229 Iteration 83 RMS(Cart)= 0.00022108 RMS(Int)= 0.20491196 Iteration 84 RMS(Cart)= 0.00020919 RMS(Int)= 0.20250946 Iteration 85 RMS(Cart)= 0.00020066 RMS(Int)= 0.20013568 Iteration 86 RMS(Cart)= 0.00019417 RMS(Int)= 0.19776138 Iteration 87 RMS(Cart)= 0.00018910 RMS(Int)= 0.19535725 Iteration 88 RMS(Cart)= 0.00018520 RMS(Int)= 0.19288382 Iteration 89 RMS(Cart)= 0.00018190 RMS(Int)= 0.19027282 Iteration 90 RMS(Cart)= 0.00018005 RMS(Int)= 0.18735735 Iteration 91 RMS(Cart)= 0.00017981 RMS(Int)= 0.18345853 Iteration 92 RMS(Cart)= 0.00018439 RMS(Int)= 0.25589577 Iteration 93 RMS(Cart)= 0.00059617 RMS(Int)= 0.21774627 Iteration 94 RMS(Cart)= 0.00007337 RMS(Int)= 0.21421382 Iteration 95 RMS(Cart)= 0.00006429 RMS(Int)= 0.21181006 Iteration 96 RMS(Cart)= 0.00006977 RMS(Int)= 0.20943622 Iteration 97 RMS(Cart)= 0.00007557 RMS(Int)= 0.20699264 Iteration 98 RMS(Cart)= 0.00008178 RMS(Int)= 0.20436784 Iteration 99 RMS(Cart)= 0.00008849 RMS(Int)= 0.20127318 Iteration100 RMS(Cart)= 0.00009240 RMS(Int)= 0.19613789 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00831928 RMS(Int)= 0.02342536 Iteration 2 RMS(Cart)= 0.00189693 RMS(Int)= 0.02282716 Iteration 3 RMS(Cart)= 0.00178959 RMS(Int)= 0.02226338 Iteration 4 RMS(Cart)= 0.00169195 RMS(Int)= 0.02173088 Iteration 5 RMS(Cart)= 0.00160279 RMS(Int)= 0.02122690 Iteration 6 RMS(Cart)= 0.00152111 RMS(Int)= 0.02074902 Iteration 7 RMS(Cart)= 0.00144604 RMS(Int)= 0.02029510 Iteration 8 RMS(Cart)= 0.00137683 RMS(Int)= 0.01986325 Iteration 9 RMS(Cart)= 0.00131287 RMS(Int)= 0.01945178 Iteration 10 RMS(Cart)= 0.00125360 RMS(Int)= 0.01905918 Iteration 11 RMS(Cart)= 0.00119854 RMS(Int)= 0.01868408 Iteration 12 RMS(Cart)= 0.00114729 RMS(Int)= 0.01832526 Iteration 13 RMS(Cart)= 0.00109948 RMS(Int)= 0.01798163 Iteration 14 RMS(Cart)= 0.00105480 RMS(Int)= 0.01765217 Iteration 15 RMS(Cart)= 0.00101297 RMS(Int)= 0.01733598 Iteration 16 RMS(Cart)= 0.00097373 RMS(Int)= 0.01703222 Iteration 17 RMS(Cart)= 0.00093687 RMS(Int)= 0.01674013 Iteration 18 RMS(Cart)= 0.00090218 RMS(Int)= 0.01645902 Iteration 19 RMS(Cart)= 0.00086950 RMS(Int)= 0.01618824 Iteration 20 RMS(Cart)= 0.00083866 RMS(Int)= 0.01592721 Iteration 21 RMS(Cart)= 0.00080952 RMS(Int)= 0.01567538 Iteration 22 RMS(Cart)= 0.00078196 RMS(Int)= 0.01543225 Iteration 23 RMS(Cart)= 0.00075585 RMS(Int)= 0.01519737 Iteration 24 RMS(Cart)= 0.00073110 RMS(Int)= 0.01497029 Iteration 25 RMS(Cart)= 0.00070760 RMS(Int)= 0.01475062 Iteration 26 RMS(Cart)= 0.00068527 RMS(Int)= 0.01453798 Iteration 27 RMS(Cart)= 0.00066403 RMS(Int)= 0.01433204 Iteration 28 RMS(Cart)= 0.00064380 RMS(Int)= 0.01413246 Iteration 29 RMS(Cart)= 0.00062453 RMS(Int)= 0.01393894 Iteration 30 RMS(Cart)= 0.00060615 RMS(Int)= 0.01375121 Iteration 31 RMS(Cart)= 0.00058860 RMS(Int)= 0.01356899 Iteration 32 RMS(Cart)= 0.00057183 RMS(Int)= 0.01339204 Iteration 33 RMS(Cart)= 0.00055580 RMS(Int)= 0.01322012 Iteration 34 RMS(Cart)= 0.00054045 RMS(Int)= 0.01305302 Iteration 35 RMS(Cart)= 0.00052576 RMS(Int)= 0.01289053 Iteration 36 RMS(Cart)= 0.00051168 RMS(Int)= 0.01273246 Iteration 37 RMS(Cart)= 0.00049818 RMS(Int)= 0.01257862 Iteration 38 RMS(Cart)= 0.00048522 RMS(Int)= 0.01242883 Iteration 39 RMS(Cart)= 0.00047278 RMS(Int)= 0.01228295 Iteration 40 RMS(Cart)= 0.00046082 RMS(Int)= 0.01214080 Iteration 41 RMS(Cart)= 0.00044933 RMS(Int)= 0.01200225 Iteration 42 RMS(Cart)= 0.00043827 RMS(Int)= 0.01186716 Iteration 43 RMS(Cart)= 0.00042762 RMS(Int)= 0.01173539 Iteration 44 RMS(Cart)= 0.00041737 RMS(Int)= 0.01160682 Iteration 45 RMS(Cart)= 0.00040750 RMS(Int)= 0.01148133 Iteration 46 RMS(Cart)= 0.00039797 RMS(Int)= 0.01135881 Iteration 47 RMS(Cart)= 0.00038878 RMS(Int)= 0.01123915 Iteration 48 RMS(Cart)= 0.00037992 RMS(Int)= 0.01112225 Iteration 49 RMS(Cart)= 0.00037135 RMS(Int)= 0.01100801 Iteration 50 RMS(Cart)= 0.00036308 RMS(Int)= 0.01089634 Iteration 51 RMS(Cart)= 0.00035508 RMS(Int)= 0.01078714 Iteration 52 RMS(Cart)= 0.00034735 RMS(Int)= 0.01068034 Iteration 53 RMS(Cart)= 0.00033987 RMS(Int)= 0.01057586 Iteration 54 RMS(Cart)= 0.00033263 RMS(Int)= 0.01047361 Iteration 55 RMS(Cart)= 0.00032562 RMS(Int)= 0.01037351 Iteration 56 RMS(Cart)= 0.00031882 RMS(Int)= 0.01027551 Iteration 57 RMS(Cart)= 0.00031223 RMS(Int)= 0.01017952 Iteration 58 RMS(Cart)= 0.00030584 RMS(Int)= 0.01008548 Iteration 59 RMS(Cart)= 0.00029964 RMS(Int)= 0.00999332 Iteration 60 RMS(Cart)= 0.00029362 RMS(Int)= 0.00990298 Iteration 61 RMS(Cart)= 0.00028778 RMS(Int)= 0.00981440 Iteration 62 RMS(Cart)= 0.00028209 RMS(Int)= 0.00972751 Iteration 63 RMS(Cart)= 0.00027656 RMS(Int)= 0.00964225 Iteration 64 RMS(Cart)= 0.00027118 RMS(Int)= 0.00955857 Iteration 65 RMS(Cart)= 0.00026594 RMS(Int)= 0.00947638 Iteration 66 RMS(Cart)= 0.00026082 RMS(Int)= 0.00939562 Iteration 67 RMS(Cart)= 0.00025583 RMS(Int)= 0.00931621 Iteration 68 RMS(Cart)= 0.00025094 RMS(Int)= 0.00923805 Iteration 69 RMS(Cart)= 0.00024615 RMS(Int)= 0.00916103 Iteration 70 RMS(Cart)= 0.00024144 RMS(Int)= 0.00908496 Iteration 71 RMS(Cart)= 0.00023678 RMS(Int)= 0.00900959 Iteration 72 RMS(Cart)= 0.00023213 RMS(Int)= 0.00893437 Iteration 73 RMS(Cart)= 0.00022742 RMS(Int)= 0.00885803 Iteration 74 RMS(Cart)= 0.00022246 RMS(Int)= 0.00877527 Iteration 75 RMS(Cart)= 0.00021646 RMS(Int)= 0.46933218 Iteration 76 RMS(Cart)= 0.02101630 RMS(Int)= 0.46788542 Iteration 77 RMS(Cart)= 0.00131377 RMS(Int)= 0.43777124 Iteration 78 RMS(Cart)= 0.00228475 RMS(Int)= 0.41418932 Iteration 79 RMS(Cart)= 0.00163284 RMS(Int)= 0.38702311 Iteration 80 RMS(Cart)= 0.00129051 RMS(Int)= 0.35808717 Iteration 81 RMS(Cart)= 0.00130458 RMS(Int)= 0.32796169 Iteration 82 RMS(Cart)= 0.00174532 RMS(Int)= 0.29816763 Iteration 83 RMS(Cart)= 0.00207559 RMS(Int)= 0.26930940 Iteration 84 RMS(Cart)= 0.00205766 RMS(Int)= 0.24280613 Iteration 85 RMS(Cart)= 0.00160505 RMS(Int)= 0.22222785 Iteration 86 RMS(Cart)= 0.00083451 RMS(Int)= 0.21212965 Iteration 87 RMS(Cart)= 0.00036540 RMS(Int)= 0.20795919 Iteration 88 RMS(Cart)= 0.00026156 RMS(Int)= 0.20494690 Iteration 89 RMS(Cart)= 0.00022536 RMS(Int)= 0.20229483 Iteration 90 RMS(Cart)= 0.00020659 RMS(Int)= 0.19980257 Iteration 91 RMS(Cart)= 0.00019471 RMS(Int)= 0.19738941 Iteration 92 RMS(Cart)= 0.00018631 RMS(Int)= 0.19501209 Iteration 93 RMS(Cart)= 0.00017996 RMS(Int)= 0.19264017 Iteration 94 RMS(Cart)= 0.00017500 RMS(Int)= 0.19024508 Iteration 95 RMS(Cart)= 0.00017114 RMS(Int)= 0.18779062 Iteration 96 RMS(Cart)= 0.00016829 RMS(Int)= 0.18521719 Iteration 97 RMS(Cart)= 0.00016640 RMS(Int)= 0.18239027 Iteration 98 RMS(Cart)= 0.00016593 RMS(Int)= 0.17883910 Iteration 99 RMS(Cart)= 0.00016876 RMS(Int)= 0.16523860 Iteration100 RMS(Cart)= 0.00009850 RMS(Int)= 0.30774169 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00806436 RMS(Int)= 0.02278469 Iteration 2 RMS(Cart)= 0.00180993 RMS(Int)= 0.02221222 Iteration 3 RMS(Cart)= 0.00170906 RMS(Int)= 0.02167220 Iteration 4 RMS(Cart)= 0.00161718 RMS(Int)= 0.02116169 Iteration 5 RMS(Cart)= 0.00153318 RMS(Int)= 0.02067813 Iteration 6 RMS(Cart)= 0.00145614 RMS(Int)= 0.02021927 Iteration 7 RMS(Cart)= 0.00138525 RMS(Int)= 0.01978310 Iteration 8 RMS(Cart)= 0.00131984 RMS(Int)= 0.01936785 Iteration 9 RMS(Cart)= 0.00125933 RMS(Int)= 0.01897194 Iteration 10 RMS(Cart)= 0.00120320 RMS(Int)= 0.01859395 Iteration 11 RMS(Cart)= 0.00115102 RMS(Int)= 0.01823260 Iteration 12 RMS(Cart)= 0.00110241 RMS(Int)= 0.01788675 Iteration 13 RMS(Cart)= 0.00105703 RMS(Int)= 0.01755535 Iteration 14 RMS(Cart)= 0.00101459 RMS(Int)= 0.01723746 Iteration 15 RMS(Cart)= 0.00097482 RMS(Int)= 0.01693222 Iteration 16 RMS(Cart)= 0.00093750 RMS(Int)= 0.01663885 Iteration 17 RMS(Cart)= 0.00090241 RMS(Int)= 0.01635662 Iteration 18 RMS(Cart)= 0.00086938 RMS(Int)= 0.01608487 Iteration 19 RMS(Cart)= 0.00083821 RMS(Int)= 0.01582302 Iteration 20 RMS(Cart)= 0.00080883 RMS(Int)= 0.01557048 Iteration 21 RMS(Cart)= 0.00078101 RMS(Int)= 0.01532676 Iteration 22 RMS(Cart)= 0.00075470 RMS(Int)= 0.01509138 Iteration 23 RMS(Cart)= 0.00072980 RMS(Int)= 0.01486388 Iteration 24 RMS(Cart)= 0.00070612 RMS(Int)= 0.01464387 Iteration 25 RMS(Cart)= 0.00068366 RMS(Int)= 0.01443097 Iteration 26 RMS(Cart)= 0.00066233 RMS(Int)= 0.01422481 Iteration 27 RMS(Cart)= 0.00064201 RMS(Int)= 0.01402507 Iteration 28 RMS(Cart)= 0.00062263 RMS(Int)= 0.01383146 Iteration 29 RMS(Cart)= 0.00060417 RMS(Int)= 0.01364368 Iteration 30 RMS(Cart)= 0.00058659 RMS(Int)= 0.01346144 Iteration 31 RMS(Cart)= 0.00056978 RMS(Int)= 0.01328451 Iteration 32 RMS(Cart)= 0.00055370 RMS(Int)= 0.01311265 Iteration 33 RMS(Cart)= 0.00053833 RMS(Int)= 0.01294564 Iteration 34 RMS(Cart)= 0.00052361 RMS(Int)= 0.01278326 Iteration 35 RMS(Cart)= 0.00050952 RMS(Int)= 0.01262532 Iteration 36 RMS(Cart)= 0.00049600 RMS(Int)= 0.01247164 Iteration 37 RMS(Cart)= 0.00048304 RMS(Int)= 0.01232204 Iteration 38 RMS(Cart)= 0.00047060 RMS(Int)= 0.01217635 Iteration 39 RMS(Cart)= 0.00045864 RMS(Int)= 0.01203442 Iteration 40 RMS(Cart)= 0.00044716 RMS(Int)= 0.01189611 Iteration 41 RMS(Cart)= 0.00043611 RMS(Int)= 0.01176126 Iteration 42 RMS(Cart)= 0.00042548 RMS(Int)= 0.01162975 Iteration 43 RMS(Cart)= 0.00041525 RMS(Int)= 0.01150146 Iteration 44 RMS(Cart)= 0.00040540 RMS(Int)= 0.01137626 Iteration 45 RMS(Cart)= 0.00039590 RMS(Int)= 0.01125403 Iteration 46 RMS(Cart)= 0.00038674 RMS(Int)= 0.01113468 Iteration 47 RMS(Cart)= 0.00037790 RMS(Int)= 0.01101810 Iteration 48 RMS(Cart)= 0.00036937 RMS(Int)= 0.01090419 Iteration 49 RMS(Cart)= 0.00036113 RMS(Int)= 0.01079286 Iteration 50 RMS(Cart)= 0.00035317 RMS(Int)= 0.01068402 Iteration 51 RMS(Cart)= 0.00034548 RMS(Int)= 0.01057759 Iteration 52 RMS(Cart)= 0.00033804 RMS(Int)= 0.01047348 Iteration 53 RMS(Cart)= 0.00033085 RMS(Int)= 0.01037161 Iteration 54 RMS(Cart)= 0.00032388 RMS(Int)= 0.01027192 Iteration 55 RMS(Cart)= 0.00031714 RMS(Int)= 0.01017433 Iteration 56 RMS(Cart)= 0.00031060 RMS(Int)= 0.01007878 Iteration 57 RMS(Cart)= 0.00030427 RMS(Int)= 0.00998519 Iteration 58 RMS(Cart)= 0.00029814 RMS(Int)= 0.00989352 Iteration 59 RMS(Cart)= 0.00029219 RMS(Int)= 0.00980369 Iteration 60 RMS(Cart)= 0.00028641 RMS(Int)= 0.00971565 Iteration 61 RMS(Cart)= 0.00028081 RMS(Int)= 0.00962934 Iteration 62 RMS(Cart)= 0.00027536 RMS(Int)= 0.00954472 Iteration 63 RMS(Cart)= 0.00027008 RMS(Int)= 0.00946173 Iteration 64 RMS(Cart)= 0.00026494 RMS(Int)= 0.00938031 Iteration 65 RMS(Cart)= 0.00025995 RMS(Int)= 0.00930043 Iteration 66 RMS(Cart)= 0.00025509 RMS(Int)= 0.00922203 Iteration 67 RMS(Cart)= 0.00025037 RMS(Int)= 0.00914507 Iteration 68 RMS(Cart)= 0.00024577 RMS(Int)= 0.00906951 Iteration 69 RMS(Cart)= 0.00024129 RMS(Int)= 0.00899529 Iteration 70 RMS(Cart)= 0.00023692 RMS(Int)= 0.00892238 Iteration 71 RMS(Cart)= 0.00023267 RMS(Int)= 0.00885074 Iteration 72 RMS(Cart)= 0.00022852 RMS(Int)= 0.00878031 Iteration 73 RMS(Cart)= 0.00022447 RMS(Int)= 0.00871105 Iteration 74 RMS(Cart)= 0.00022051 RMS(Int)= 0.00864292 Iteration 75 RMS(Cart)= 0.00021664 RMS(Int)= 0.00857586 Iteration 76 RMS(Cart)= 0.00021285 RMS(Int)= 0.00850980 Iteration 77 RMS(Cart)= 0.00020913 RMS(Int)= 0.00844469 Iteration 78 RMS(Cart)= 0.00020548 RMS(Int)= 0.00838041 Iteration 79 RMS(Cart)= 0.00020188 RMS(Int)= 0.00831684 Iteration 80 RMS(Cart)= 0.00019832 RMS(Int)= 0.00825377 Iteration 81 RMS(Cart)= 0.00019475 RMS(Int)= 0.00819078 Iteration 82 RMS(Cart)= 0.00019115 RMS(Int)= 0.00812690 Iteration 83 RMS(Cart)= 0.00018735 RMS(Int)= 0.00805852 Iteration 84 RMS(Cart)= 0.00018289 RMS(Int)= 0.00785711 Iteration 85 RMS(Cart)= 0.00015986 RMS(Int)= 0.47076281 Iteration 86 RMS(Cart)= 0.01906538 RMS(Int)= 0.46884199 Iteration 87 RMS(Cart)= 0.00117154 RMS(Int)= 0.43895403 Iteration 88 RMS(Cart)= 0.00221273 RMS(Int)= 0.41595223 Iteration 89 RMS(Cart)= 0.00158453 RMS(Int)= 0.38913028 Iteration 90 RMS(Cart)= 0.00126875 RMS(Int)= 0.36064584 Iteration 91 RMS(Cart)= 0.00119038 RMS(Int)= 0.33050090 Iteration 92 RMS(Cart)= 0.00155923 RMS(Int)= 0.30057584 Iteration 93 RMS(Cart)= 0.00192020 RMS(Int)= 0.27135648 Iteration 94 RMS(Cart)= 0.00197760 RMS(Int)= 0.24389955 Iteration 95 RMS(Cart)= 0.00166598 RMS(Int)= 0.22094959 Iteration 96 RMS(Cart)= 0.00099390 RMS(Int)= 0.20754272 Iteration 97 RMS(Cart)= 0.00040751 RMS(Int)= 0.20245784 Iteration 98 RMS(Cart)= 0.00025838 RMS(Int)= 0.19923566 Iteration 99 RMS(Cart)= 0.00021458 RMS(Int)= 0.19650515 Iteration100 RMS(Cart)= 0.00019397 RMS(Int)= 0.19397564 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00780968 RMS(Int)= 0.02214625 Iteration 2 RMS(Cart)= 0.00172613 RMS(Int)= 0.02159851 Iteration 3 RMS(Cart)= 0.00163126 RMS(Int)= 0.02108137 Iteration 4 RMS(Cart)= 0.00154476 RMS(Int)= 0.02059211 Iteration 5 RMS(Cart)= 0.00146559 RMS(Int)= 0.02012834 Iteration 6 RMS(Cart)= 0.00139290 RMS(Int)= 0.01968794 Iteration 7 RMS(Cart)= 0.00132596 RMS(Int)= 0.01926904 Iteration 8 RMS(Cart)= 0.00126413 RMS(Int)= 0.01886998 Iteration 9 RMS(Cart)= 0.00120688 RMS(Int)= 0.01848928 Iteration 10 RMS(Cart)= 0.00115374 RMS(Int)= 0.01812560 Iteration 11 RMS(Cart)= 0.00110430 RMS(Int)= 0.01777774 Iteration 12 RMS(Cart)= 0.00105821 RMS(Int)= 0.01744463 Iteration 13 RMS(Cart)= 0.00101515 RMS(Int)= 0.01712528 Iteration 14 RMS(Cart)= 0.00097485 RMS(Int)= 0.01681879 Iteration 15 RMS(Cart)= 0.00093707 RMS(Int)= 0.01652437 Iteration 16 RMS(Cart)= 0.00090159 RMS(Int)= 0.01624126 Iteration 17 RMS(Cart)= 0.00086820 RMS(Int)= 0.01596880 Iteration 18 RMS(Cart)= 0.00083677 RMS(Int)= 0.01570635 Iteration 19 RMS(Cart)= 0.00080710 RMS(Int)= 0.01545335 Iteration 20 RMS(Cart)= 0.00077910 RMS(Int)= 0.01520926 Iteration 21 RMS(Cart)= 0.00075261 RMS(Int)= 0.01497359 Iteration 22 RMS(Cart)= 0.00072752 RMS(Int)= 0.01474591 Iteration 23 RMS(Cart)= 0.00070372 RMS(Int)= 0.01452578 Iteration 24 RMS(Cart)= 0.00068114 RMS(Int)= 0.01431283 Iteration 25 RMS(Cart)= 0.00065969 RMS(Int)= 0.01410669 Iteration 26 RMS(Cart)= 0.00063929 RMS(Int)= 0.01390702 Iteration 27 RMS(Cart)= 0.00061986 RMS(Int)= 0.01371351 Iteration 28 RMS(Cart)= 0.00060136 RMS(Int)= 0.01352587 Iteration 29 RMS(Cart)= 0.00058371 RMS(Int)= 0.01334382 Iteration 30 RMS(Cart)= 0.00056686 RMS(Int)= 0.01316712 Iteration 31 RMS(Cart)= 0.00055076 RMS(Int)= 0.01299551 Iteration 32 RMS(Cart)= 0.00053537 RMS(Int)= 0.01282877 Iteration 33 RMS(Cart)= 0.00052065 RMS(Int)= 0.01266669 Iteration 34 RMS(Cart)= 0.00050654 RMS(Int)= 0.01250908 Iteration 35 RMS(Cart)= 0.00049303 RMS(Int)= 0.01235574 Iteration 36 RMS(Cart)= 0.00048008 RMS(Int)= 0.01220649 Iteration 37 RMS(Cart)= 0.00046764 RMS(Int)= 0.01206117 Iteration 38 RMS(Cart)= 0.00045571 RMS(Int)= 0.01191963 Iteration 39 RMS(Cart)= 0.00044424 RMS(Int)= 0.01178170 Iteration 40 RMS(Cart)= 0.00043322 RMS(Int)= 0.01164726 Iteration 41 RMS(Cart)= 0.00042261 RMS(Int)= 0.01151616 Iteration 42 RMS(Cart)= 0.00041243 RMS(Int)= 0.01138827 Iteration 43 RMS(Cart)= 0.00040258 RMS(Int)= 0.01126350 Iteration 44 RMS(Cart)= 0.00039311 RMS(Int)= 0.01114170 Iteration 45 RMS(Cart)= 0.00038400 RMS(Int)= 0.01102278 Iteration 46 RMS(Cart)= 0.00037518 RMS(Int)= 0.01090664 Iteration 47 RMS(Cart)= 0.00036668 RMS(Int)= 0.01079317 Iteration 48 RMS(Cart)= 0.00035848 RMS(Int)= 0.01068229 Iteration 49 RMS(Cart)= 0.00035059 RMS(Int)= 0.01057389 Iteration 50 RMS(Cart)= 0.00034293 RMS(Int)= 0.01046790 Iteration 51 RMS(Cart)= 0.00033553 RMS(Int)= 0.01036423 Iteration 52 RMS(Cart)= 0.00032838 RMS(Int)= 0.01026282 Iteration 53 RMS(Cart)= 0.00032145 RMS(Int)= 0.01016358 Iteration 54 RMS(Cart)= 0.00031475 RMS(Int)= 0.01006645 Iteration 55 RMS(Cart)= 0.00030827 RMS(Int)= 0.00997135 Iteration 56 RMS(Cart)= 0.00030198 RMS(Int)= 0.00987823 Iteration 57 RMS(Cart)= 0.00029589 RMS(Int)= 0.00978702 Iteration 58 RMS(Cart)= 0.00028998 RMS(Int)= 0.00969766 Iteration 59 RMS(Cart)= 0.00028426 RMS(Int)= 0.00961009 Iteration 60 RMS(Cart)= 0.00027870 RMS(Int)= 0.00952426 Iteration 61 RMS(Cart)= 0.00027331 RMS(Int)= 0.00944013 Iteration 62 RMS(Cart)= 0.00026808 RMS(Int)= 0.00935762 Iteration 63 RMS(Cart)= 0.00026300 RMS(Int)= 0.00927671 Iteration 64 RMS(Cart)= 0.00025806 RMS(Int)= 0.00919734 Iteration 65 RMS(Cart)= 0.00025326 RMS(Int)= 0.00911947 Iteration 66 RMS(Cart)= 0.00024860 RMS(Int)= 0.00904305 Iteration 67 RMS(Cart)= 0.00024406 RMS(Int)= 0.00896804 Iteration 68 RMS(Cart)= 0.00023965 RMS(Int)= 0.00889441 Iteration 69 RMS(Cart)= 0.00023536 RMS(Int)= 0.00882211 Iteration 70 RMS(Cart)= 0.00023118 RMS(Int)= 0.00875111 Iteration 71 RMS(Cart)= 0.00022711 RMS(Int)= 0.00868136 Iteration 72 RMS(Cart)= 0.00022315 RMS(Int)= 0.00861285 Iteration 73 RMS(Cart)= 0.00021929 RMS(Int)= 0.00854552 Iteration 74 RMS(Cart)= 0.00021552 RMS(Int)= 0.00847936 Iteration 75 RMS(Cart)= 0.00021185 RMS(Int)= 0.00841432 Iteration 76 RMS(Cart)= 0.00020828 RMS(Int)= 0.00835038 Iteration 77 RMS(Cart)= 0.00020479 RMS(Int)= 0.00828750 Iteration 78 RMS(Cart)= 0.00020138 RMS(Int)= 0.00822565 Iteration 79 RMS(Cart)= 0.00019806 RMS(Int)= 0.00816482 Iteration 80 RMS(Cart)= 0.00019481 RMS(Int)= 0.00810495 Iteration 81 RMS(Cart)= 0.00019163 RMS(Int)= 0.00804603 Iteration 82 RMS(Cart)= 0.00018853 RMS(Int)= 0.00798803 Iteration 83 RMS(Cart)= 0.00018550 RMS(Int)= 0.00793092 Iteration 84 RMS(Cart)= 0.00018252 RMS(Int)= 0.00787465 Iteration 85 RMS(Cart)= 0.00017962 RMS(Int)= 0.00781920 Iteration 86 RMS(Cart)= 0.00017676 RMS(Int)= 0.00776454 Iteration 87 RMS(Cart)= 0.00017396 RMS(Int)= 0.00771060 Iteration 88 RMS(Cart)= 0.00017121 RMS(Int)= 0.00765735 Iteration 89 RMS(Cart)= 0.00016850 RMS(Int)= 0.00760470 Iteration 90 RMS(Cart)= 0.00016582 RMS(Int)= 0.00755256 Iteration 91 RMS(Cart)= 0.00016316 RMS(Int)= 0.00750075 Iteration 92 RMS(Cart)= 0.00016051 RMS(Int)= 0.00744898 Iteration 93 RMS(Cart)= 0.00015781 RMS(Int)= 0.00739654 Iteration 94 RMS(Cart)= 0.00015502 RMS(Int)= 0.00734100 Iteration 95 RMS(Cart)= 0.00015169 RMS(Int)= 0.00724923 Iteration 96 RMS(Cart)= 0.00014411 RMS(Int)= 0.47073947 Iteration 97 RMS(Cart)= 0.01725803 RMS(Int)= 0.46903849 Iteration 98 RMS(Cart)= 0.00102615 RMS(Int)= 0.43913443 Iteration 99 RMS(Cart)= 0.00213488 RMS(Int)= 0.41672913 Iteration100 RMS(Cart)= 0.00152393 RMS(Int)= 0.39019263 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00755527 RMS(Int)= 0.02151027 Iteration 2 RMS(Cart)= 0.00164579 RMS(Int)= 0.02098615 Iteration 3 RMS(Cart)= 0.00155645 RMS(Int)= 0.02049095 Iteration 4 RMS(Cart)= 0.00147490 RMS(Int)= 0.02002212 Iteration 5 RMS(Cart)= 0.00140021 RMS(Int)= 0.01957742 Iteration 6 RMS(Cart)= 0.00133157 RMS(Int)= 0.01915487 Iteration 7 RMS(Cart)= 0.00126831 RMS(Int)= 0.01875271 Iteration 8 RMS(Cart)= 0.00120984 RMS(Int)= 0.01836939 Iteration 9 RMS(Cart)= 0.00115565 RMS(Int)= 0.01800350 Iteration 10 RMS(Cart)= 0.00110533 RMS(Int)= 0.01765379 Iteration 11 RMS(Cart)= 0.00105848 RMS(Int)= 0.01731913 Iteration 12 RMS(Cart)= 0.00101477 RMS(Int)= 0.01699850 Iteration 13 RMS(Cart)= 0.00097392 RMS(Int)= 0.01669098 Iteration 14 RMS(Cart)= 0.00093567 RMS(Int)= 0.01639571 Iteration 15 RMS(Cart)= 0.00089978 RMS(Int)= 0.01611195 Iteration 16 RMS(Cart)= 0.00086606 RMS(Int)= 0.01583898 Iteration 17 RMS(Cart)= 0.00083432 RMS(Int)= 0.01557617 Iteration 18 RMS(Cart)= 0.00080441 RMS(Int)= 0.01532292 Iteration 19 RMS(Cart)= 0.00077619 RMS(Int)= 0.01507870 Iteration 20 RMS(Cart)= 0.00074951 RMS(Int)= 0.01484299 Iteration 21 RMS(Cart)= 0.00072427 RMS(Int)= 0.01461535 Iteration 22 RMS(Cart)= 0.00070036 RMS(Int)= 0.01439533 Iteration 23 RMS(Cart)= 0.00067768 RMS(Int)= 0.01418255 Iteration 24 RMS(Cart)= 0.00065615 RMS(Int)= 0.01397664 Iteration 25 RMS(Cart)= 0.00063568 RMS(Int)= 0.01377725 Iteration 26 RMS(Cart)= 0.00061620 RMS(Int)= 0.01358406 Iteration 27 RMS(Cart)= 0.00059766 RMS(Int)= 0.01339678 Iteration 28 RMS(Cart)= 0.00057998 RMS(Int)= 0.01321513 Iteration 29 RMS(Cart)= 0.00056311 RMS(Int)= 0.01303884 Iteration 30 RMS(Cart)= 0.00054701 RMS(Int)= 0.01286768 Iteration 31 RMS(Cart)= 0.00053162 RMS(Int)= 0.01270141 Iteration 32 RMS(Cart)= 0.00051690 RMS(Int)= 0.01253982 Iteration 33 RMS(Cart)= 0.00050281 RMS(Int)= 0.01238271 Iteration 34 RMS(Cart)= 0.00048931 RMS(Int)= 0.01222989 Iteration 35 RMS(Cart)= 0.00047638 RMS(Int)= 0.01208117 Iteration 36 RMS(Cart)= 0.00046397 RMS(Int)= 0.01193639 Iteration 37 RMS(Cart)= 0.00045206 RMS(Int)= 0.01179539 Iteration 38 RMS(Cart)= 0.00044061 RMS(Int)= 0.01165802 Iteration 39 RMS(Cart)= 0.00042964 RMS(Int)= 0.01152413 Iteration 40 RMS(Cart)= 0.00041907 RMS(Int)= 0.01139359 Iteration 41 RMS(Cart)= 0.00040890 RMS(Int)= 0.01126628 Iteration 42 RMS(Cart)= 0.00039911 RMS(Int)= 0.01114207 Iteration 43 RMS(Cart)= 0.00038968 RMS(Int)= 0.01102084 Iteration 44 RMS(Cart)= 0.00038059 RMS(Int)= 0.01090250 Iteration 45 RMS(Cart)= 0.00037183 RMS(Int)= 0.01078692 Iteration 46 RMS(Cart)= 0.00036338 RMS(Int)= 0.01067402 Iteration 47 RMS(Cart)= 0.00035522 RMS(Int)= 0.01056371 Iteration 48 RMS(Cart)= 0.00034734 RMS(Int)= 0.01045588 Iteration 49 RMS(Cart)= 0.00033974 RMS(Int)= 0.01035046 Iteration 50 RMS(Cart)= 0.00033238 RMS(Int)= 0.01024737 Iteration 51 RMS(Cart)= 0.00032527 RMS(Int)= 0.01014652 Iteration 52 RMS(Cart)= 0.00031840 RMS(Int)= 0.01004785 Iteration 53 RMS(Cart)= 0.00031174 RMS(Int)= 0.00995128 Iteration 54 RMS(Cart)= 0.00030530 RMS(Int)= 0.00985674 Iteration 55 RMS(Cart)= 0.00029906 RMS(Int)= 0.00976417 Iteration 56 RMS(Cart)= 0.00029301 RMS(Int)= 0.00967351 Iteration 57 RMS(Cart)= 0.00028716 RMS(Int)= 0.00958470 Iteration 58 RMS(Cart)= 0.00028148 RMS(Int)= 0.00949768 Iteration 59 RMS(Cart)= 0.00027597 RMS(Int)= 0.00941240 Iteration 60 RMS(Cart)= 0.00027064 RMS(Int)= 0.00932880 Iteration 61 RMS(Cart)= 0.00026544 RMS(Int)= 0.00924683 Iteration 62 RMS(Cart)= 0.00026042 RMS(Int)= 0.00916645 Iteration 63 RMS(Cart)= 0.00025551 RMS(Int)= 0.00908761 Iteration 64 RMS(Cart)= 0.00025076 RMS(Int)= 0.00901027 Iteration 65 RMS(Cart)= 0.00024614 RMS(Int)= 0.00893439 Iteration 66 RMS(Cart)= 0.00024165 RMS(Int)= 0.00885991 Iteration 67 RMS(Cart)= 0.00023729 RMS(Int)= 0.00878681 Iteration 68 RMS(Cart)= 0.00023304 RMS(Int)= 0.00871504 Iteration 69 RMS(Cart)= 0.00022893 RMS(Int)= 0.00864456 Iteration 70 RMS(Cart)= 0.00022491 RMS(Int)= 0.00857535 Iteration 71 RMS(Cart)= 0.00022100 RMS(Int)= 0.00850736 Iteration 72 RMS(Cart)= 0.00021719 RMS(Int)= 0.00844057 Iteration 73 RMS(Cart)= 0.00021348 RMS(Int)= 0.00837494 Iteration 74 RMS(Cart)= 0.00020986 RMS(Int)= 0.00831044 Iteration 75 RMS(Cart)= 0.00020634 RMS(Int)= 0.00824705 Iteration 76 RMS(Cart)= 0.00020288 RMS(Int)= 0.00818474 Iteration 77 RMS(Cart)= 0.00019956 RMS(Int)= 0.00812347 Iteration 78 RMS(Cart)= 0.00019629 RMS(Int)= 0.00806322 Iteration 79 RMS(Cart)= 0.00019311 RMS(Int)= 0.00800396 Iteration 80 RMS(Cart)= 0.00019000 RMS(Int)= 0.00794567 Iteration 81 RMS(Cart)= 0.00018696 RMS(Int)= 0.00788833 Iteration 82 RMS(Cart)= 0.00018400 RMS(Int)= 0.00783191 Iteration 83 RMS(Cart)= 0.00018111 RMS(Int)= 0.00777639 Iteration 84 RMS(Cart)= 0.00017828 RMS(Int)= 0.00772174 Iteration 85 RMS(Cart)= 0.00017552 RMS(Int)= 0.00766795 Iteration 86 RMS(Cart)= 0.00017282 RMS(Int)= 0.00761499 Iteration 87 RMS(Cart)= 0.00017018 RMS(Int)= 0.00756285 Iteration 88 RMS(Cart)= 0.00016761 RMS(Int)= 0.00751149 Iteration 89 RMS(Cart)= 0.00016508 RMS(Int)= 0.00746091 Iteration 90 RMS(Cart)= 0.00016262 RMS(Int)= 0.00741108 Iteration 91 RMS(Cart)= 0.00016020 RMS(Int)= 0.00736199 Iteration 92 RMS(Cart)= 0.00015784 RMS(Int)= 0.00731361 Iteration 93 RMS(Cart)= 0.00015552 RMS(Int)= 0.00726593 Iteration 94 RMS(Cart)= 0.00015325 RMS(Int)= 0.00721892 Iteration 95 RMS(Cart)= 0.00015103 RMS(Int)= 0.00717257 Iteration 96 RMS(Cart)= 0.00014885 RMS(Int)= 0.00712685 Iteration 97 RMS(Cart)= 0.00014671 RMS(Int)= 0.00708175 Iteration 98 RMS(Cart)= 0.00014462 RMS(Int)= 0.00703725 Iteration 99 RMS(Cart)= 0.00014256 RMS(Int)= 0.00699331 Iteration100 RMS(Cart)= 0.00014054 RMS(Int)= 0.00694991 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00730117 RMS(Int)= 0.02087699 Iteration 2 RMS(Cart)= 0.00156933 RMS(Int)= 0.02037524 Iteration 3 RMS(Cart)= 0.00148498 RMS(Int)= 0.01990091 Iteration 4 RMS(Cart)= 0.00140794 RMS(Int)= 0.01945158 Iteration 5 RMS(Cart)= 0.00133733 RMS(Int)= 0.01902516 Iteration 6 RMS(Cart)= 0.00127241 RMS(Int)= 0.01861976 Iteration 7 RMS(Cart)= 0.00121254 RMS(Int)= 0.01823374 Iteration 8 RMS(Cart)= 0.00115717 RMS(Int)= 0.01786563 Iteration 9 RMS(Cart)= 0.00110584 RMS(Int)= 0.01751409 Iteration 10 RMS(Cart)= 0.00105814 RMS(Int)= 0.01717796 Iteration 11 RMS(Cart)= 0.00101371 RMS(Int)= 0.01685615 Iteration 12 RMS(Cart)= 0.00097225 RMS(Int)= 0.01654771 Iteration 13 RMS(Cart)= 0.00093347 RMS(Int)= 0.01625176 Iteration 14 RMS(Cart)= 0.00089714 RMS(Int)= 0.01596750 Iteration 15 RMS(Cart)= 0.00086305 RMS(Int)= 0.01569421 Iteration 16 RMS(Cart)= 0.00083100 RMS(Int)= 0.01543122 Iteration 17 RMS(Cart)= 0.00080082 RMS(Int)= 0.01517792 Iteration 18 RMS(Cart)= 0.00077238 RMS(Int)= 0.01493376 Iteration 19 RMS(Cart)= 0.00074552 RMS(Int)= 0.01469822 Iteration 20 RMS(Cart)= 0.00072013 RMS(Int)= 0.01447082 Iteration 21 RMS(Cart)= 0.00069609 RMS(Int)= 0.01425113 Iteration 22 RMS(Cart)= 0.00067331 RMS(Int)= 0.01403874 Iteration 23 RMS(Cart)= 0.00065170 RMS(Int)= 0.01383327 Iteration 24 RMS(Cart)= 0.00063118 RMS(Int)= 0.01363438 Iteration 25 RMS(Cart)= 0.00061166 RMS(Int)= 0.01344173 Iteration 26 RMS(Cart)= 0.00059308 RMS(Int)= 0.01325502 Iteration 27 RMS(Cart)= 0.00057539 RMS(Int)= 0.01307397 Iteration 28 RMS(Cart)= 0.00055852 RMS(Int)= 0.01289832 Iteration 29 RMS(Cart)= 0.00054241 RMS(Int)= 0.01272781 Iteration 30 RMS(Cart)= 0.00052703 RMS(Int)= 0.01256221 Iteration 31 RMS(Cart)= 0.00051233 RMS(Int)= 0.01240131 Iteration 32 RMS(Cart)= 0.00049827 RMS(Int)= 0.01224490 Iteration 33 RMS(Cart)= 0.00048480 RMS(Int)= 0.01209279 Iteration 34 RMS(Cart)= 0.00047189 RMS(Int)= 0.01194479 Iteration 35 RMS(Cart)= 0.00045952 RMS(Int)= 0.01180074 Iteration 36 RMS(Cart)= 0.00044765 RMS(Int)= 0.01166047 Iteration 37 RMS(Cart)= 0.00043626 RMS(Int)= 0.01152383 Iteration 38 RMS(Cart)= 0.00042531 RMS(Int)= 0.01139068 Iteration 39 RMS(Cart)= 0.00041479 RMS(Int)= 0.01126089 Iteration 40 RMS(Cart)= 0.00040467 RMS(Int)= 0.01113431 Iteration 41 RMS(Cart)= 0.00039493 RMS(Int)= 0.01101084 Iteration 42 RMS(Cart)= 0.00038555 RMS(Int)= 0.01089035 Iteration 43 RMS(Cart)= 0.00037652 RMS(Int)= 0.01077273 Iteration 44 RMS(Cart)= 0.00036781 RMS(Int)= 0.01065789 Iteration 45 RMS(Cart)= 0.00035941 RMS(Int)= 0.01054572 Iteration 46 RMS(Cart)= 0.00035131 RMS(Int)= 0.01043612 Iteration 47 RMS(Cart)= 0.00034349 RMS(Int)= 0.01032901 Iteration 48 RMS(Cart)= 0.00033593 RMS(Int)= 0.01022430 Iteration 49 RMS(Cart)= 0.00032863 RMS(Int)= 0.01012191 Iteration 50 RMS(Cart)= 0.00032158 RMS(Int)= 0.01002176 Iteration 51 RMS(Cart)= 0.00031476 RMS(Int)= 0.00992378 Iteration 52 RMS(Cart)= 0.00030816 RMS(Int)= 0.00982789 Iteration 53 RMS(Cart)= 0.00030176 RMS(Int)= 0.00973403 Iteration 54 RMS(Cart)= 0.00029557 RMS(Int)= 0.00964214 Iteration 55 RMS(Cart)= 0.00028959 RMS(Int)= 0.00955214 Iteration 56 RMS(Cart)= 0.00028378 RMS(Int)= 0.00946399 Iteration 57 RMS(Cart)= 0.00027815 RMS(Int)= 0.00937762 Iteration 58 RMS(Cart)= 0.00027269 RMS(Int)= 0.00929299 Iteration 59 RMS(Cart)= 0.00026740 RMS(Int)= 0.00921003 Iteration 60 RMS(Cart)= 0.00026227 RMS(Int)= 0.00912869 Iteration 61 RMS(Cart)= 0.00025728 RMS(Int)= 0.00904894 Iteration 62 RMS(Cart)= 0.00025244 RMS(Int)= 0.00897072 Iteration 63 RMS(Cart)= 0.00024774 RMS(Int)= 0.00889399 Iteration 64 RMS(Cart)= 0.00024317 RMS(Int)= 0.00881871 Iteration 65 RMS(Cart)= 0.00023873 RMS(Int)= 0.00874483 Iteration 66 RMS(Cart)= 0.00023441 RMS(Int)= 0.00867232 Iteration 67 RMS(Cart)= 0.00023021 RMS(Int)= 0.00860114 Iteration 68 RMS(Cart)= 0.00022613 RMS(Int)= 0.00853125 Iteration 69 RMS(Cart)= 0.00022216 RMS(Int)= 0.00846261 Iteration 70 RMS(Cart)= 0.00021829 RMS(Int)= 0.00839520 Iteration 71 RMS(Cart)= 0.00021453 RMS(Int)= 0.00832897 Iteration 72 RMS(Cart)= 0.00021086 RMS(Int)= 0.00826391 Iteration 73 RMS(Cart)= 0.00020729 RMS(Int)= 0.00819997 Iteration 74 RMS(Cart)= 0.00020381 RMS(Int)= 0.00813714 Iteration 75 RMS(Cart)= 0.00020042 RMS(Int)= 0.00807537 Iteration 76 RMS(Cart)= 0.00019713 RMS(Int)= 0.00801464 Iteration 77 RMS(Cart)= 0.00019391 RMS(Int)= 0.00795493 Iteration 78 RMS(Cart)= 0.00019075 RMS(Int)= 0.00789622 Iteration 79 RMS(Cart)= 0.00018769 RMS(Int)= 0.00783847 Iteration 80 RMS(Cart)= 0.00018470 RMS(Int)= 0.00778166 Iteration 81 RMS(Cart)= 0.00018178 RMS(Int)= 0.00772577 Iteration 82 RMS(Cart)= 0.00017893 RMS(Int)= 0.00767078 Iteration 83 RMS(Cart)= 0.00017614 RMS(Int)= 0.00761667 Iteration 84 RMS(Cart)= 0.00017343 RMS(Int)= 0.00756341 Iteration 85 RMS(Cart)= 0.00017077 RMS(Int)= 0.00751099 Iteration 86 RMS(Cart)= 0.00016818 RMS(Int)= 0.00745938 Iteration 87 RMS(Cart)= 0.00016565 RMS(Int)= 0.00740857 Iteration 88 RMS(Cart)= 0.00016317 RMS(Int)= 0.00735854 Iteration 89 RMS(Cart)= 0.00016075 RMS(Int)= 0.00730926 Iteration 90 RMS(Cart)= 0.00015838 RMS(Int)= 0.00726073 Iteration 91 RMS(Cart)= 0.00015607 RMS(Int)= 0.00721292 Iteration 92 RMS(Cart)= 0.00015383 RMS(Int)= 0.00716582 Iteration 93 RMS(Cart)= 0.00015161 RMS(Int)= 0.00711941 Iteration 94 RMS(Cart)= 0.00014945 RMS(Int)= 0.00707368 Iteration 95 RMS(Cart)= 0.00014732 RMS(Int)= 0.00702861 Iteration 96 RMS(Cart)= 0.00014525 RMS(Int)= 0.00698419 Iteration 97 RMS(Cart)= 0.00014322 RMS(Int)= 0.00694041 Iteration 98 RMS(Cart)= 0.00014123 RMS(Int)= 0.00689724 Iteration 99 RMS(Cart)= 0.00013928 RMS(Int)= 0.00685468 Iteration100 RMS(Cart)= 0.00013737 RMS(Int)= 0.00681271 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00704740 RMS(Int)= 0.02024667 Iteration 2 RMS(Cart)= 0.00149737 RMS(Int)= 0.01976584 Iteration 3 RMS(Cart)= 0.00141742 RMS(Int)= 0.01931111 Iteration 4 RMS(Cart)= 0.00134437 RMS(Int)= 0.01888020 Iteration 5 RMS(Cart)= 0.00127740 RMS(Int)= 0.01847109 Iteration 6 RMS(Cart)= 0.00121581 RMS(Int)= 0.01808202 Iteration 7 RMS(Cart)= 0.00115899 RMS(Int)= 0.01771142 Iteration 8 RMS(Cart)= 0.00110644 RMS(Int)= 0.01735788 Iteration 9 RMS(Cart)= 0.00105771 RMS(Int)= 0.01702016 Iteration 10 RMS(Cart)= 0.00101240 RMS(Int)= 0.01669712 Iteration 11 RMS(Cart)= 0.00097021 RMS(Int)= 0.01638776 Iteration 12 RMS(Cart)= 0.00093080 RMS(Int)= 0.01609115 Iteration 13 RMS(Cart)= 0.00089395 RMS(Int)= 0.01580646 Iteration 14 RMS(Cart)= 0.00085941 RMS(Int)= 0.01553293 Iteration 15 RMS(Cart)= 0.00082700 RMS(Int)= 0.01526988 Iteration 16 RMS(Cart)= 0.00079651 RMS(Int)= 0.01501668 Iteration 17 RMS(Cart)= 0.00076781 RMS(Int)= 0.01477273 Iteration 18 RMS(Cart)= 0.00074074 RMS(Int)= 0.01453752 Iteration 19 RMS(Cart)= 0.00071517 RMS(Int)= 0.01431055 Iteration 20 RMS(Cart)= 0.00069100 RMS(Int)= 0.01409137 Iteration 21 RMS(Cart)= 0.00066811 RMS(Int)= 0.01387956 Iteration 22 RMS(Cart)= 0.00064641 RMS(Int)= 0.01367473 Iteration 23 RMS(Cart)= 0.00062582 RMS(Int)= 0.01347653 Iteration 24 RMS(Cart)= 0.00060626 RMS(Int)= 0.01328462 Iteration 25 RMS(Cart)= 0.00058766 RMS(Int)= 0.01309870 Iteration 26 RMS(Cart)= 0.00056995 RMS(Int)= 0.01291846 Iteration 27 RMS(Cart)= 0.00055307 RMS(Int)= 0.01274364 Iteration 28 RMS(Cart)= 0.00053698 RMS(Int)= 0.01257400 Iteration 29 RMS(Cart)= 0.00052161 RMS(Int)= 0.01240928 Iteration 30 RMS(Cart)= 0.00050694 RMS(Int)= 0.01224928 Iteration 31 RMS(Cart)= 0.00049290 RMS(Int)= 0.01209377 Iteration 32 RMS(Cart)= 0.00047947 RMS(Int)= 0.01194257 Iteration 33 RMS(Cart)= 0.00046661 RMS(Int)= 0.01179550 Iteration 34 RMS(Cart)= 0.00045428 RMS(Int)= 0.01165238 Iteration 35 RMS(Cart)= 0.00044247 RMS(Int)= 0.01151304 Iteration 36 RMS(Cart)= 0.00043112 RMS(Int)= 0.01137733 Iteration 37 RMS(Cart)= 0.00042023 RMS(Int)= 0.01124512 Iteration 38 RMS(Cart)= 0.00040977 RMS(Int)= 0.01111625 Iteration 39 RMS(Cart)= 0.00039971 RMS(Int)= 0.01099060 Iteration 40 RMS(Cart)= 0.00039003 RMS(Int)= 0.01086805 Iteration 41 RMS(Cart)= 0.00038071 RMS(Int)= 0.01074848 Iteration 42 RMS(Cart)= 0.00037174 RMS(Int)= 0.01063177 Iteration 43 RMS(Cart)= 0.00036309 RMS(Int)= 0.01051783 Iteration 44 RMS(Cart)= 0.00035476 RMS(Int)= 0.01040656 Iteration 45 RMS(Cart)= 0.00034672 RMS(Int)= 0.01029785 Iteration 46 RMS(Cart)= 0.00033896 RMS(Int)= 0.01019162 Iteration 47 RMS(Cart)= 0.00033148 RMS(Int)= 0.01008778 Iteration 48 RMS(Cart)= 0.00032423 RMS(Int)= 0.00998626 Iteration 49 RMS(Cart)= 0.00031725 RMS(Int)= 0.00988696 Iteration 50 RMS(Cart)= 0.00031048 RMS(Int)= 0.00978983 Iteration 51 RMS(Cart)= 0.00030394 RMS(Int)= 0.00969478 Iteration 52 RMS(Cart)= 0.00029762 RMS(Int)= 0.00960175 Iteration 53 RMS(Cart)= 0.00029149 RMS(Int)= 0.00951067 Iteration 54 RMS(Cart)= 0.00028556 RMS(Int)= 0.00942149 Iteration 55 RMS(Cart)= 0.00027981 RMS(Int)= 0.00933413 Iteration 56 RMS(Cart)= 0.00027425 RMS(Int)= 0.00924856 Iteration 57 RMS(Cart)= 0.00026885 RMS(Int)= 0.00916470 Iteration 58 RMS(Cart)= 0.00026361 RMS(Int)= 0.00908251 Iteration 59 RMS(Cart)= 0.00025853 RMS(Int)= 0.00900194 Iteration 60 RMS(Cart)= 0.00025360 RMS(Int)= 0.00892294 Iteration 61 RMS(Cart)= 0.00024882 RMS(Int)= 0.00884546 Iteration 62 RMS(Cart)= 0.00024417 RMS(Int)= 0.00876946 Iteration 63 RMS(Cart)= 0.00023966 RMS(Int)= 0.00869490 Iteration 64 RMS(Cart)= 0.00023527 RMS(Int)= 0.00862173 Iteration 65 RMS(Cart)= 0.00023101 RMS(Int)= 0.00854993 Iteration 66 RMS(Cart)= 0.00022686 RMS(Int)= 0.00847944 Iteration 67 RMS(Cart)= 0.00022283 RMS(Int)= 0.00841023 Iteration 68 RMS(Cart)= 0.00021891 RMS(Int)= 0.00834227 Iteration 69 RMS(Cart)= 0.00021509 RMS(Int)= 0.00827553 Iteration 70 RMS(Cart)= 0.00021138 RMS(Int)= 0.00820996 Iteration 71 RMS(Cart)= 0.00020776 RMS(Int)= 0.00814555 Iteration 72 RMS(Cart)= 0.00020424 RMS(Int)= 0.00808225 Iteration 73 RMS(Cart)= 0.00020081 RMS(Int)= 0.00802005 Iteration 74 RMS(Cart)= 0.00019746 RMS(Int)= 0.00795891 Iteration 75 RMS(Cart)= 0.00019420 RMS(Int)= 0.00789880 Iteration 76 RMS(Cart)= 0.00019103 RMS(Int)= 0.00783970 Iteration 77 RMS(Cart)= 0.00018792 RMS(Int)= 0.00778159 Iteration 78 RMS(Cart)= 0.00018491 RMS(Int)= 0.00772444 Iteration 79 RMS(Cart)= 0.00018196 RMS(Int)= 0.00766822 Iteration 80 RMS(Cart)= 0.00017908 RMS(Int)= 0.00761291 Iteration 81 RMS(Cart)= 0.00017628 RMS(Int)= 0.00755849 Iteration 82 RMS(Cart)= 0.00017354 RMS(Int)= 0.00750495 Iteration 83 RMS(Cart)= 0.00017086 RMS(Int)= 0.00745225 Iteration 84 RMS(Cart)= 0.00016825 RMS(Int)= 0.00740038 Iteration 85 RMS(Cart)= 0.00016570 RMS(Int)= 0.00734932 Iteration 86 RMS(Cart)= 0.00016320 RMS(Int)= 0.00729905 Iteration 87 RMS(Cart)= 0.00016077 RMS(Int)= 0.00724955 Iteration 88 RMS(Cart)= 0.00015839 RMS(Int)= 0.00720081 Iteration 89 RMS(Cart)= 0.00015606 RMS(Int)= 0.00715280 Iteration 90 RMS(Cart)= 0.00015378 RMS(Int)= 0.00710551 Iteration 91 RMS(Cart)= 0.00015156 RMS(Int)= 0.00705893 Iteration 92 RMS(Cart)= 0.00014938 RMS(Int)= 0.00701304 Iteration 93 RMS(Cart)= 0.00014725 RMS(Int)= 0.00696782 Iteration 94 RMS(Cart)= 0.00014517 RMS(Int)= 0.00692326 Iteration 95 RMS(Cart)= 0.00014313 RMS(Int)= 0.00687935 Iteration 96 RMS(Cart)= 0.00014113 RMS(Int)= 0.00683607 Iteration 97 RMS(Cart)= 0.00013918 RMS(Int)= 0.00679340 Iteration 98 RMS(Cart)= 0.00013727 RMS(Int)= 0.00675134 Iteration 99 RMS(Cart)= 0.00013539 RMS(Int)= 0.00670987 Iteration100 RMS(Cart)= 0.00013356 RMS(Int)= 0.00666898 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00679400 RMS(Int)= 0.01961963 Iteration 2 RMS(Cart)= 0.00143104 RMS(Int)= 0.01915788 Iteration 3 RMS(Cart)= 0.00135474 RMS(Int)= 0.01872116 Iteration 4 RMS(Cart)= 0.00128504 RMS(Int)= 0.01830726 Iteration 5 RMS(Cart)= 0.00122116 RMS(Int)= 0.01791427 Iteration 6 RMS(Cart)= 0.00116243 RMS(Int)= 0.01754048 Iteration 7 RMS(Cart)= 0.00110825 RMS(Int)= 0.01718439 Iteration 8 RMS(Cart)= 0.00105815 RMS(Int)= 0.01684463 Iteration 9 RMS(Cart)= 0.00101169 RMS(Int)= 0.01652003 Iteration 10 RMS(Cart)= 0.00096851 RMS(Int)= 0.01620949 Iteration 11 RMS(Cart)= 0.00092829 RMS(Int)= 0.01591204 Iteration 12 RMS(Cart)= 0.00089075 RMS(Int)= 0.01562681 Iteration 13 RMS(Cart)= 0.00085562 RMS(Int)= 0.01535299 Iteration 14 RMS(Cart)= 0.00082271 RMS(Int)= 0.01508986 Iteration 15 RMS(Cart)= 0.00079182 RMS(Int)= 0.01483677 Iteration 16 RMS(Cart)= 0.00076277 RMS(Int)= 0.01459310 Iteration 17 RMS(Cart)= 0.00073542 RMS(Int)= 0.01435829 Iteration 18 RMS(Cart)= 0.00070962 RMS(Int)= 0.01413185 Iteration 19 RMS(Cart)= 0.00068525 RMS(Int)= 0.01391331 Iteration 20 RMS(Cart)= 0.00066221 RMS(Int)= 0.01370222 Iteration 21 RMS(Cart)= 0.00064040 RMS(Int)= 0.01349819 Iteration 22 RMS(Cart)= 0.00061971 RMS(Int)= 0.01330086 Iteration 23 RMS(Cart)= 0.00060009 RMS(Int)= 0.01310987 Iteration 24 RMS(Cart)= 0.00058144 RMS(Int)= 0.01292490 Iteration 25 RMS(Cart)= 0.00056370 RMS(Int)= 0.01274567 Iteration 26 RMS(Cart)= 0.00054681 RMS(Int)= 0.01257189 Iteration 27 RMS(Cart)= 0.00053071 RMS(Int)= 0.01240331 Iteration 28 RMS(Cart)= 0.00051536 RMS(Int)= 0.01223968 Iteration 29 RMS(Cart)= 0.00050071 RMS(Int)= 0.01208078 Iteration 30 RMS(Cart)= 0.00048670 RMS(Int)= 0.01192640 Iteration 31 RMS(Cart)= 0.00047331 RMS(Int)= 0.01177633 Iteration 32 RMS(Cart)= 0.00046050 RMS(Int)= 0.01163039 Iteration 33 RMS(Cart)= 0.00044822 RMS(Int)= 0.01148841 Iteration 34 RMS(Cart)= 0.00043646 RMS(Int)= 0.01135021 Iteration 35 RMS(Cart)= 0.00042518 RMS(Int)= 0.01121565 Iteration 36 RMS(Cart)= 0.00041435 RMS(Int)= 0.01108458 Iteration 37 RMS(Cart)= 0.00040395 RMS(Int)= 0.01095684 Iteration 38 RMS(Cart)= 0.00039396 RMS(Int)= 0.01083233 Iteration 39 RMS(Cart)= 0.00038435 RMS(Int)= 0.01071090 Iteration 40 RMS(Cart)= 0.00037510 RMS(Int)= 0.01059245 Iteration 41 RMS(Cart)= 0.00036620 RMS(Int)= 0.01047686 Iteration 42 RMS(Cart)= 0.00035763 RMS(Int)= 0.01036402 Iteration 43 RMS(Cart)= 0.00034937 RMS(Int)= 0.01025384 Iteration 44 RMS(Cart)= 0.00034140 RMS(Int)= 0.01014622 Iteration 45 RMS(Cart)= 0.00033371 RMS(Int)= 0.01004106 Iteration 46 RMS(Cart)= 0.00032630 RMS(Int)= 0.00993829 Iteration 47 RMS(Cart)= 0.00031913 RMS(Int)= 0.00983782 Iteration 48 RMS(Cart)= 0.00031221 RMS(Int)= 0.00973956 Iteration 49 RMS(Cart)= 0.00030553 RMS(Int)= 0.00964345 Iteration 50 RMS(Cart)= 0.00029906 RMS(Int)= 0.00954942 Iteration 51 RMS(Cart)= 0.00029280 RMS(Int)= 0.00945739 Iteration 52 RMS(Cart)= 0.00028675 RMS(Int)= 0.00936731 Iteration 53 RMS(Cart)= 0.00028089 RMS(Int)= 0.00927910 Iteration 54 RMS(Cart)= 0.00027521 RMS(Int)= 0.00919272 Iteration 55 RMS(Cart)= 0.00026971 RMS(Int)= 0.00910809 Iteration 56 RMS(Cart)= 0.00026438 RMS(Int)= 0.00902517 Iteration 57 RMS(Cart)= 0.00025921 RMS(Int)= 0.00894391 Iteration 58 RMS(Cart)= 0.00025420 RMS(Int)= 0.00886426 Iteration 59 RMS(Cart)= 0.00024933 RMS(Int)= 0.00878616 Iteration 60 RMS(Cart)= 0.00024461 RMS(Int)= 0.00870958 Iteration 61 RMS(Cart)= 0.00024003 RMS(Int)= 0.00863446 Iteration 62 RMS(Cart)= 0.00023558 RMS(Int)= 0.00856077 Iteration 63 RMS(Cart)= 0.00023125 RMS(Int)= 0.00848846 Iteration 64 RMS(Cart)= 0.00022705 RMS(Int)= 0.00841749 Iteration 65 RMS(Cart)= 0.00022296 RMS(Int)= 0.00834784 Iteration 66 RMS(Cart)= 0.00021899 RMS(Int)= 0.00827945 Iteration 67 RMS(Cart)= 0.00021512 RMS(Int)= 0.00821230 Iteration 68 RMS(Cart)= 0.00021136 RMS(Int)= 0.00814635 Iteration 69 RMS(Cart)= 0.00020770 RMS(Int)= 0.00808158 Iteration 70 RMS(Cart)= 0.00020414 RMS(Int)= 0.00801794 Iteration 71 RMS(Cart)= 0.00020067 RMS(Int)= 0.00795541 Iteration 72 RMS(Cart)= 0.00019729 RMS(Int)= 0.00789396 Iteration 73 RMS(Cart)= 0.00019400 RMS(Int)= 0.00783356 Iteration 74 RMS(Cart)= 0.00019079 RMS(Int)= 0.00777419 Iteration 75 RMS(Cart)= 0.00018767 RMS(Int)= 0.00771581 Iteration 76 RMS(Cart)= 0.00018462 RMS(Int)= 0.00765841 Iteration 77 RMS(Cart)= 0.00018164 RMS(Int)= 0.00760196 Iteration 78 RMS(Cart)= 0.00017874 RMS(Int)= 0.00754644 Iteration 79 RMS(Cart)= 0.00017592 RMS(Int)= 0.00749182 Iteration 80 RMS(Cart)= 0.00017315 RMS(Int)= 0.00743807 Iteration 81 RMS(Cart)= 0.00017046 RMS(Int)= 0.00738519 Iteration 82 RMS(Cart)= 0.00016783 RMS(Int)= 0.00733315 Iteration 83 RMS(Cart)= 0.00016526 RMS(Int)= 0.00728193 Iteration 84 RMS(Cart)= 0.00016275 RMS(Int)= 0.00723151 Iteration 85 RMS(Cart)= 0.00016030 RMS(Int)= 0.00718187 Iteration 86 RMS(Cart)= 0.00015791 RMS(Int)= 0.00713299 Iteration 87 RMS(Cart)= 0.00015557 RMS(Int)= 0.00708486 Iteration 88 RMS(Cart)= 0.00015328 RMS(Int)= 0.00703746 Iteration 89 RMS(Cart)= 0.00015104 RMS(Int)= 0.00699077 Iteration 90 RMS(Cart)= 0.00014886 RMS(Int)= 0.00694478 Iteration 91 RMS(Cart)= 0.00014672 RMS(Int)= 0.00689947 Iteration 92 RMS(Cart)= 0.00014463 RMS(Int)= 0.00685483 Iteration 93 RMS(Cart)= 0.00014258 RMS(Int)= 0.00681084 Iteration 94 RMS(Cart)= 0.00014058 RMS(Int)= 0.00676748 Iteration 95 RMS(Cart)= 0.00013862 RMS(Int)= 0.00672475 Iteration 96 RMS(Cart)= 0.00013670 RMS(Int)= 0.00668263 Iteration 97 RMS(Cart)= 0.00013482 RMS(Int)= 0.00664111 Iteration 98 RMS(Cart)= 0.00013298 RMS(Int)= 0.00660017 Iteration 99 RMS(Cart)= 0.00013118 RMS(Int)= 0.00655981 Iteration100 RMS(Cart)= 0.00012942 RMS(Int)= 0.00652001 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00654101 RMS(Int)= 0.01899618 Iteration 2 RMS(Cart)= 0.00137237 RMS(Int)= 0.01855100 Iteration 3 RMS(Cart)= 0.00129870 RMS(Int)= 0.01813010 Iteration 4 RMS(Cart)= 0.00123149 RMS(Int)= 0.01773133 Iteration 5 RMS(Cart)= 0.00116996 RMS(Int)= 0.01735280 Iteration 6 RMS(Cart)= 0.00111342 RMS(Int)= 0.01699285 Iteration 7 RMS(Cart)= 0.00106132 RMS(Int)= 0.01665000 Iteration 8 RMS(Cart)= 0.00101318 RMS(Int)= 0.01632294 Iteration 9 RMS(Cart)= 0.00096858 RMS(Int)= 0.01601050 Iteration 10 RMS(Cart)= 0.00092714 RMS(Int)= 0.01571163 Iteration 11 RMS(Cart)= 0.00088857 RMS(Int)= 0.01542538 Iteration 12 RMS(Cart)= 0.00085258 RMS(Int)= 0.01515090 Iteration 13 RMS(Cart)= 0.00081893 RMS(Int)= 0.01488742 Iteration 14 RMS(Cart)= 0.00078742 RMS(Int)= 0.01463423 Iteration 15 RMS(Cart)= 0.00075785 RMS(Int)= 0.01439068 Iteration 16 RMS(Cart)= 0.00073005 RMS(Int)= 0.01415621 Iteration 17 RMS(Cart)= 0.00070389 RMS(Int)= 0.01393026 Iteration 18 RMS(Cart)= 0.00067922 RMS(Int)= 0.01371235 Iteration 19 RMS(Cart)= 0.00065593 RMS(Int)= 0.01350203 Iteration 20 RMS(Cart)= 0.00063391 RMS(Int)= 0.01329887 Iteration 21 RMS(Cart)= 0.00061306 RMS(Int)= 0.01310250 Iteration 22 RMS(Cart)= 0.00059330 RMS(Int)= 0.01291255 Iteration 23 RMS(Cart)= 0.00057455 RMS(Int)= 0.01272870 Iteration 24 RMS(Cart)= 0.00055674 RMS(Int)= 0.01255063 Iteration 25 RMS(Cart)= 0.00053981 RMS(Int)= 0.01237807 Iteration 26 RMS(Cart)= 0.00052368 RMS(Int)= 0.01221074 Iteration 27 RMS(Cart)= 0.00050832 RMS(Int)= 0.01204839 Iteration 28 RMS(Cart)= 0.00049366 RMS(Int)= 0.01189080 Iteration 29 RMS(Cart)= 0.00047967 RMS(Int)= 0.01173775 Iteration 30 RMS(Cart)= 0.00046631 RMS(Int)= 0.01158903 Iteration 31 RMS(Cart)= 0.00045353 RMS(Int)= 0.01144446 Iteration 32 RMS(Cart)= 0.00044130 RMS(Int)= 0.01130384 Iteration 33 RMS(Cart)= 0.00042958 RMS(Int)= 0.01116702 Iteration 34 RMS(Cart)= 0.00041836 RMS(Int)= 0.01103383 Iteration 35 RMS(Cart)= 0.00040759 RMS(Int)= 0.01090413 Iteration 36 RMS(Cart)= 0.00039726 RMS(Int)= 0.01077778 Iteration 37 RMS(Cart)= 0.00038733 RMS(Int)= 0.01065463 Iteration 38 RMS(Cart)= 0.00037779 RMS(Int)= 0.01053457 Iteration 39 RMS(Cart)= 0.00036862 RMS(Int)= 0.01041748 Iteration 40 RMS(Cart)= 0.00035979 RMS(Int)= 0.01030323 Iteration 41 RMS(Cart)= 0.00035130 RMS(Int)= 0.01019174 Iteration 42 RMS(Cart)= 0.00034312 RMS(Int)= 0.01008288 Iteration 43 RMS(Cart)= 0.00033524 RMS(Int)= 0.00997658 Iteration 44 RMS(Cart)= 0.00032763 RMS(Int)= 0.00987272 Iteration 45 RMS(Cart)= 0.00032030 RMS(Int)= 0.00977124 Iteration 46 RMS(Cart)= 0.00031322 RMS(Int)= 0.00967205 Iteration 47 RMS(Cart)= 0.00030638 RMS(Int)= 0.00957506 Iteration 48 RMS(Cart)= 0.00029977 RMS(Int)= 0.00948020 Iteration 49 RMS(Cart)= 0.00029338 RMS(Int)= 0.00938740 Iteration 50 RMS(Cart)= 0.00028721 RMS(Int)= 0.00929660 Iteration 51 RMS(Cart)= 0.00028124 RMS(Int)= 0.00920772 Iteration 52 RMS(Cart)= 0.00027545 RMS(Int)= 0.00912070 Iteration 53 RMS(Cart)= 0.00026986 RMS(Int)= 0.00903549 Iteration 54 RMS(Cart)= 0.00026443 RMS(Int)= 0.00895203 Iteration 55 RMS(Cart)= 0.00025918 RMS(Int)= 0.00887026 Iteration 56 RMS(Cart)= 0.00025409 RMS(Int)= 0.00879013 Iteration 57 RMS(Cart)= 0.00024915 RMS(Int)= 0.00871159 Iteration 58 RMS(Cart)= 0.00024436 RMS(Int)= 0.00863459 Iteration 59 RMS(Cart)= 0.00023971 RMS(Int)= 0.00855909 Iteration 60 RMS(Cart)= 0.00023520 RMS(Int)= 0.00848504 Iteration 61 RMS(Cart)= 0.00023082 RMS(Int)= 0.00841241 Iteration 62 RMS(Cart)= 0.00022657 RMS(Int)= 0.00834114 Iteration 63 RMS(Cart)= 0.00022243 RMS(Int)= 0.00827120 Iteration 64 RMS(Cart)= 0.00021841 RMS(Int)= 0.00820256 Iteration 65 RMS(Cart)= 0.00021451 RMS(Int)= 0.00813517 Iteration 66 RMS(Cart)= 0.00021071 RMS(Int)= 0.00806900 Iteration 67 RMS(Cart)= 0.00020701 RMS(Int)= 0.00800403 Iteration 68 RMS(Cart)= 0.00020342 RMS(Int)= 0.00794021 Iteration 69 RMS(Cart)= 0.00019992 RMS(Int)= 0.00787751 Iteration 70 RMS(Cart)= 0.00019651 RMS(Int)= 0.00781591 Iteration 71 RMS(Cart)= 0.00019319 RMS(Int)= 0.00775538 Iteration 72 RMS(Cart)= 0.00018996 RMS(Int)= 0.00769588 Iteration 73 RMS(Cart)= 0.00018681 RMS(Int)= 0.00763740 Iteration 74 RMS(Cart)= 0.00018374 RMS(Int)= 0.00757990 Iteration 75 RMS(Cart)= 0.00018075 RMS(Int)= 0.00752336 Iteration 76 RMS(Cart)= 0.00017783 RMS(Int)= 0.00746777 Iteration 77 RMS(Cart)= 0.00017498 RMS(Int)= 0.00741308 Iteration 78 RMS(Cart)= 0.00017221 RMS(Int)= 0.00735929 Iteration 79 RMS(Cart)= 0.00016950 RMS(Int)= 0.00730636 Iteration 80 RMS(Cart)= 0.00016686 RMS(Int)= 0.00725429 Iteration 81 RMS(Cart)= 0.00016428 RMS(Int)= 0.00720304 Iteration 82 RMS(Cart)= 0.00016176 RMS(Int)= 0.00715260 Iteration 83 RMS(Cart)= 0.00015930 RMS(Int)= 0.00710295 Iteration 84 RMS(Cart)= 0.00015689 RMS(Int)= 0.00705407 Iteration 85 RMS(Cart)= 0.00015455 RMS(Int)= 0.00700594 Iteration 86 RMS(Cart)= 0.00015225 RMS(Int)= 0.00695855 Iteration 87 RMS(Cart)= 0.00015001 RMS(Int)= 0.00691188 Iteration 88 RMS(Cart)= 0.00014782 RMS(Int)= 0.00686591 Iteration 89 RMS(Cart)= 0.00014568 RMS(Int)= 0.00682063 Iteration 90 RMS(Cart)= 0.00014358 RMS(Int)= 0.00677602 Iteration 91 RMS(Cart)= 0.00014153 RMS(Int)= 0.00673206 Iteration 92 RMS(Cart)= 0.00013953 RMS(Int)= 0.00668875 Iteration 93 RMS(Cart)= 0.00013757 RMS(Int)= 0.00664607 Iteration 94 RMS(Cart)= 0.00013565 RMS(Int)= 0.00660400 Iteration 95 RMS(Cart)= 0.00013377 RMS(Int)= 0.00656253 Iteration 96 RMS(Cart)= 0.00013193 RMS(Int)= 0.00652165 Iteration 97 RMS(Cart)= 0.00013013 RMS(Int)= 0.00648135 Iteration 98 RMS(Cart)= 0.00012837 RMS(Int)= 0.00644162 Iteration 99 RMS(Cart)= 0.00012665 RMS(Int)= 0.00640243 Iteration100 RMS(Cart)= 0.00012495 RMS(Int)= 0.00636379 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00628849 RMS(Int)= 0.01837674 Iteration 2 RMS(Cart)= 0.00132546 RMS(Int)= 0.01794419 Iteration 3 RMS(Cart)= 0.00125288 RMS(Int)= 0.01753572 Iteration 4 RMS(Cart)= 0.00118681 RMS(Int)= 0.01714912 Iteration 5 RMS(Cart)= 0.00112646 RMS(Int)= 0.01678250 Iteration 6 RMS(Cart)= 0.00107113 RMS(Int)= 0.01643416 Iteration 7 RMS(Cart)= 0.00102025 RMS(Int)= 0.01610263 Iteration 8 RMS(Cart)= 0.00097330 RMS(Int)= 0.01578658 Iteration 9 RMS(Cart)= 0.00092988 RMS(Int)= 0.01548485 Iteration 10 RMS(Cart)= 0.00088961 RMS(Int)= 0.01519638 Iteration 11 RMS(Cart)= 0.00085218 RMS(Int)= 0.01492023 Iteration 12 RMS(Cart)= 0.00081730 RMS(Int)= 0.01465555 Iteration 13 RMS(Cart)= 0.00078473 RMS(Int)= 0.01440158 Iteration 14 RMS(Cart)= 0.00075426 RMS(Int)= 0.01415762 Iteration 15 RMS(Cart)= 0.00072570 RMS(Int)= 0.01392303 Iteration 16 RMS(Cart)= 0.00069889 RMS(Int)= 0.01369724 Iteration 17 RMS(Cart)= 0.00067367 RMS(Int)= 0.01347971 Iteration 18 RMS(Cart)= 0.00064991 RMS(Int)= 0.01326998 Iteration 19 RMS(Cart)= 0.00062750 RMS(Int)= 0.01306758 Iteration 20 RMS(Cart)= 0.00060632 RMS(Int)= 0.01287212 Iteration 21 RMS(Cart)= 0.00058629 RMS(Int)= 0.01268321 Iteration 22 RMS(Cart)= 0.00056732 RMS(Int)= 0.01250051 Iteration 23 RMS(Cart)= 0.00054933 RMS(Int)= 0.01232369 Iteration 24 RMS(Cart)= 0.00053225 RMS(Int)= 0.01215245 Iteration 25 RMS(Cart)= 0.00051601 RMS(Int)= 0.01198651 Iteration 26 RMS(Cart)= 0.00050056 RMS(Int)= 0.01182562 Iteration 27 RMS(Cart)= 0.00048585 RMS(Int)= 0.01166954 Iteration 28 RMS(Cart)= 0.00047182 RMS(Int)= 0.01151803 Iteration 29 RMS(Cart)= 0.00045844 RMS(Int)= 0.01137088 Iteration 30 RMS(Cart)= 0.00044565 RMS(Int)= 0.01122791 Iteration 31 RMS(Cart)= 0.00043343 RMS(Int)= 0.01108892 Iteration 32 RMS(Cart)= 0.00042174 RMS(Int)= 0.01095374 Iteration 33 RMS(Cart)= 0.00041055 RMS(Int)= 0.01082220 Iteration 34 RMS(Cart)= 0.00039983 RMS(Int)= 0.01069416 Iteration 35 RMS(Cart)= 0.00038954 RMS(Int)= 0.01056947 Iteration 36 RMS(Cart)= 0.00037968 RMS(Int)= 0.01044798 Iteration 37 RMS(Cart)= 0.00037020 RMS(Int)= 0.01032958 Iteration 38 RMS(Cart)= 0.00036110 RMS(Int)= 0.01021414 Iteration 39 RMS(Cart)= 0.00035235 RMS(Int)= 0.01010155 Iteration 40 RMS(Cart)= 0.00034393 RMS(Int)= 0.00999170 Iteration 41 RMS(Cart)= 0.00033583 RMS(Int)= 0.00988448 Iteration 42 RMS(Cart)= 0.00032802 RMS(Int)= 0.00977979 Iteration 43 RMS(Cart)= 0.00032050 RMS(Int)= 0.00967755 Iteration 44 RMS(Cart)= 0.00031325 RMS(Int)= 0.00957767 Iteration 45 RMS(Cart)= 0.00030626 RMS(Int)= 0.00948005 Iteration 46 RMS(Cart)= 0.00029951 RMS(Int)= 0.00938463 Iteration 47 RMS(Cart)= 0.00029299 RMS(Int)= 0.00929132 Iteration 48 RMS(Cart)= 0.00028669 RMS(Int)= 0.00920006 Iteration 49 RMS(Cart)= 0.00028061 RMS(Int)= 0.00911078 Iteration 50 RMS(Cart)= 0.00027472 RMS(Int)= 0.00902340 Iteration 51 RMS(Cart)= 0.00026903 RMS(Int)= 0.00893787 Iteration 52 RMS(Cart)= 0.00026352 RMS(Int)= 0.00885412 Iteration 53 RMS(Cart)= 0.00025818 RMS(Int)= 0.00877211 Iteration 54 RMS(Cart)= 0.00025302 RMS(Int)= 0.00869177 Iteration 55 RMS(Cart)= 0.00024801 RMS(Int)= 0.00861305 Iteration 56 RMS(Cart)= 0.00024316 RMS(Int)= 0.00853591 Iteration 57 RMS(Cart)= 0.00023845 RMS(Int)= 0.00846029 Iteration 58 RMS(Cart)= 0.00023389 RMS(Int)= 0.00838615 Iteration 59 RMS(Cart)= 0.00022946 RMS(Int)= 0.00831344 Iteration 60 RMS(Cart)= 0.00022516 RMS(Int)= 0.00824212 Iteration 61 RMS(Cart)= 0.00022099 RMS(Int)= 0.00817216 Iteration 62 RMS(Cart)= 0.00021694 RMS(Int)= 0.00810351 Iteration 63 RMS(Cart)= 0.00021300 RMS(Int)= 0.00803613 Iteration 64 RMS(Cart)= 0.00020917 RMS(Int)= 0.00797000 Iteration 65 RMS(Cart)= 0.00020544 RMS(Int)= 0.00790507 Iteration 66 RMS(Cart)= 0.00020182 RMS(Int)= 0.00784131 Iteration 67 RMS(Cart)= 0.00019830 RMS(Int)= 0.00777868 Iteration 68 RMS(Cart)= 0.00019488 RMS(Int)= 0.00771717 Iteration 69 RMS(Cart)= 0.00019154 RMS(Int)= 0.00765674 Iteration 70 RMS(Cart)= 0.00018829 RMS(Int)= 0.00759735 Iteration 71 RMS(Cart)= 0.00018513 RMS(Int)= 0.00753899 Iteration 72 RMS(Cart)= 0.00018205 RMS(Int)= 0.00748163 Iteration 73 RMS(Cart)= 0.00017905 RMS(Int)= 0.00742523 Iteration 74 RMS(Cart)= 0.00017612 RMS(Int)= 0.00736978 Iteration 75 RMS(Cart)= 0.00017327 RMS(Int)= 0.00731525 Iteration 76 RMS(Cart)= 0.00017049 RMS(Int)= 0.00726162 Iteration 77 RMS(Cart)= 0.00016778 RMS(Int)= 0.00720887 Iteration 78 RMS(Cart)= 0.00016513 RMS(Int)= 0.00715697 Iteration 79 RMS(Cart)= 0.00016255 RMS(Int)= 0.00710591 Iteration 80 RMS(Cart)= 0.00016003 RMS(Int)= 0.00705566 Iteration 81 RMS(Cart)= 0.00015757 RMS(Int)= 0.00700620 Iteration 82 RMS(Cart)= 0.00015517 RMS(Int)= 0.00695752 Iteration 83 RMS(Cart)= 0.00015282 RMS(Int)= 0.00690959 Iteration 84 RMS(Cart)= 0.00015053 RMS(Int)= 0.00686241 Iteration 85 RMS(Cart)= 0.00014829 RMS(Int)= 0.00681595 Iteration 86 RMS(Cart)= 0.00014610 RMS(Int)= 0.00677019 Iteration 87 RMS(Cart)= 0.00014397 RMS(Int)= 0.00672512 Iteration 88 RMS(Cart)= 0.00014188 RMS(Int)= 0.00668073 Iteration 89 RMS(Cart)= 0.00013983 RMS(Int)= 0.00663700 Iteration 90 RMS(Cart)= 0.00013783 RMS(Int)= 0.00659391 Iteration 91 RMS(Cart)= 0.00013588 RMS(Int)= 0.00655145 Iteration 92 RMS(Cart)= 0.00013397 RMS(Int)= 0.00650961 Iteration 93 RMS(Cart)= 0.00013210 RMS(Int)= 0.00646837 Iteration 94 RMS(Cart)= 0.00013027 RMS(Int)= 0.00642773 Iteration 95 RMS(Cart)= 0.00012847 RMS(Int)= 0.00638766 Iteration 96 RMS(Cart)= 0.00012672 RMS(Int)= 0.00634815 Iteration 97 RMS(Cart)= 0.00012500 RMS(Int)= 0.00630920 Iteration 98 RMS(Cart)= 0.00012332 RMS(Int)= 0.00627079 Iteration 99 RMS(Cart)= 0.00012167 RMS(Int)= 0.00623291 Iteration100 RMS(Cart)= 0.00012006 RMS(Int)= 0.00619556 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.08574435 RMS(Int)= 0.42932935 Iteration 2 RMS(Cart)= 0.10390259 RMS(Int)= 0.30112890 Iteration 3 RMS(Cart)= 0.10653192 RMS(Int)= 0.43288032 Iteration 4 RMS(Cart)= 0.11478401 RMS(Int)= 0.33533778 Iteration 5 RMS(Cart)= 0.07927319 RMS(Int)= 0.48213829 Iteration 6 RMS(Cart)= 0.11947264 RMS(Int)= 0.31205512 Iteration 7 RMS(Cart)= 0.06940415 RMS(Int)= 0.40128809 Iteration 8 RMS(Cart)= 0.11198873 RMS(Int)= 0.39824665 Iteration 9 RMS(Cart)= 0.10138818 RMS(Int)= 0.40110387 Iteration 10 RMS(Cart)= 0.10350591 RMS(Int)= 0.39463872 Iteration 11 RMS(Cart)= 0.10068494 RMS(Int)= 0.40200767 Iteration 12 RMS(Cart)= 0.10358346 RMS(Int)= 0.39122296 Iteration 13 RMS(Cart)= 0.10046219 RMS(Int)= 0.40554826 Iteration 14 RMS(Cart)= 0.10465296 RMS(Int)= 0.38663210 Iteration 15 RMS(Cart)= 0.09999079 RMS(Int)= 0.41287585 Iteration 16 RMS(Cart)= 0.10703479 RMS(Int)= 0.37950864 Iteration 17 RMS(Cart)= 0.09927235 RMS(Int)= 0.42654565 Iteration 18 RMS(Cart)= 0.11144628 RMS(Int)= 0.36861622 Iteration 19 RMS(Cart)= 0.09850292 RMS(Int)= 0.45053886 Iteration 20 RMS(Cart)= 0.11890648 RMS(Int)= 0.35394636 Iteration 21 RMS(Cart)= 0.09854010 RMS(Int)= 0.46092959 Iteration 22 RMS(Cart)= 0.11829439 RMS(Int)= 0.33701626 Iteration 23 RMS(Cart)= 0.08039639 RMS(Int)= 0.43892283 Iteration 24 RMS(Cart)= 0.12379810 RMS(Int)= 0.36402384 Iteration 25 RMS(Cart)= 0.09876887 RMS(Int)= 0.47887283 Iteration 26 RMS(Cart)= 0.12315254 RMS(Int)= 0.32370530 Iteration 27 RMS(Cart)= 0.07473645 RMS(Int)= 0.41138759 Iteration 28 RMS(Cart)= 0.11639713 RMS(Int)= 0.39192488 Iteration 29 RMS(Cart)= 0.10019953 RMS(Int)= 0.41688937 Iteration 30 RMS(Cart)= 0.10909777 RMS(Int)= 0.38143399 Iteration 31 RMS(Cart)= 0.09893676 RMS(Int)= 0.42940465 Iteration 32 RMS(Cart)= 0.11273693 RMS(Int)= 0.36871529 Iteration 33 RMS(Cart)= 0.09831494 RMS(Int)= 0.45360500 Iteration 34 RMS(Cart)= 0.12001960 RMS(Int)= 0.35313413 Iteration 35 RMS(Cart)= 0.09854772 RMS(Int)= 0.45733381 Iteration 36 RMS(Cart)= 0.11723544 RMS(Int)= 0.34101977 Iteration 37 RMS(Cart)= 0.08212306 RMS(Int)= 0.44598011 Iteration 38 RMS(Cart)= 0.12570012 RMS(Int)= 0.35890813 Iteration 39 RMS(Cart)= 0.09890233 RMS(Int)= 0.46766874 Iteration 40 RMS(Cart)= 0.12002149 RMS(Int)= 0.33241109 Iteration 41 RMS(Cart)= 0.07846266 RMS(Int)= 0.42841830 Iteration 42 RMS(Cart)= 0.12117538 RMS(Int)= 0.37368301 Iteration 43 RMS(Cart)= 0.09886977 RMS(Int)= 0.45022551 Iteration 44 RMS(Cart)= 0.11942912 RMS(Int)= 0.35686528 Iteration 45 RMS(Cart)= 0.09817637 RMS(Int)= 0.46329212 Iteration 46 RMS(Cart)= 0.11875126 RMS(Int)= 0.33619788 Iteration 47 RMS(Cart)= 0.08007629 RMS(Int)= 0.43582857 Iteration 48 RMS(Cart)= 0.12315959 RMS(Int)= 0.36710043 Iteration 49 RMS(Cart)= 0.09872402 RMS(Int)= 0.48454234 Iteration 50 RMS(Cart)= 0.12472020 RMS(Int)= 0.32005784 Iteration 51 RMS(Cart)= 0.07319795 RMS(Int)= 0.40394918 Iteration 52 RMS(Cart)= 0.11424676 RMS(Int)= 0.40173292 Iteration 53 RMS(Cart)= 0.10130643 RMS(Int)= 0.40163287 Iteration 54 RMS(Cart)= 0.10405509 RMS(Int)= 0.39723248 Iteration 55 RMS(Cart)= 0.10075170 RMS(Int)= 0.40065300 Iteration 56 RMS(Cart)= 0.10328427 RMS(Int)= 0.39406910 Iteration 57 RMS(Cart)= 0.10071079 RMS(Int)= 0.40197485 Iteration 58 RMS(Cart)= 0.10351889 RMS(Int)= 0.39079443 Iteration 59 RMS(Cart)= 0.10044817 RMS(Int)= 0.40584281 Iteration 60 RMS(Cart)= 0.10472782 RMS(Int)= 0.38615083 Iteration 61 RMS(Cart)= 0.09995240 RMS(Int)= 0.41357223 Iteration 62 RMS(Cart)= 0.10725302 RMS(Int)= 0.37882986 Iteration 63 RMS(Cart)= 0.09921636 RMS(Int)= 0.42786343 Iteration 64 RMS(Cart)= 0.11186145 RMS(Int)= 0.36765554 Iteration 65 RMS(Cart)= 0.09846353 RMS(Int)= 0.45276716 Iteration 66 RMS(Cart)= 0.11957868 RMS(Int)= 0.35279779 Iteration 67 RMS(Cart)= 0.09861979 RMS(Int)= 0.45793159 Iteration 68 RMS(Cart)= 0.11745944 RMS(Int)= 0.33998161 Iteration 69 RMS(Cart)= 0.08166660 RMS(Int)= 0.44448871 Iteration 70 RMS(Cart)= 0.12526021 RMS(Int)= 0.35982531 Iteration 71 RMS(Cart)= 0.09887176 RMS(Int)= 0.46988082 Iteration 72 RMS(Cart)= 0.12064302 RMS(Int)= 0.33051910 Iteration 73 RMS(Cart)= 0.07764842 RMS(Int)= 0.42479081 Iteration 74 RMS(Cart)= 0.12017483 RMS(Int)= 0.37714683 Iteration 75 RMS(Cart)= 0.09903050 RMS(Int)= 0.44341762 Iteration 76 RMS(Cart)= 0.11738912 RMS(Int)= 0.36101035 Iteration 77 RMS(Cart)= 0.09804103 RMS(Int)= 0.47334122 Iteration 78 RMS(Cart)= 0.12157425 RMS(Int)= 0.32753798 Iteration 79 RMS(Cart)= 0.07635383 RMS(Int)= 0.41924850 Iteration 80 RMS(Cart)= 0.11859936 RMS(Int)= 0.38273957 Iteration 81 RMS(Cart)= 0.09939763 RMS(Int)= 0.43276053 Iteration 82 RMS(Cart)= 0.11411712 RMS(Int)= 0.36827349 Iteration 83 RMS(Cart)= 0.09810918 RMS(Int)= 0.45765340 Iteration 84 RMS(Cart)= 0.12141469 RMS(Int)= 0.35180864 Iteration 85 RMS(Cart)= 0.09861891 RMS(Int)= 0.45250565 Iteration 86 RMS(Cart)= 0.11584493 RMS(Int)= 0.34661619 Iteration 87 RMS(Cart)= 0.08453087 RMS(Int)= 0.45585286 Iteration 88 RMS(Cart)= 0.12826552 RMS(Int)= 0.35248906 Iteration 89 RMS(Cart)= 0.09936060 RMS(Int)= 0.45339238 Iteration 90 RMS(Cart)= 0.11612278 RMS(Int)= 0.34589109 Iteration 91 RMS(Cart)= 0.08424557 RMS(Int)= 0.45426513 Iteration 92 RMS(Cart)= 0.12789710 RMS(Int)= 0.35357016 Iteration 93 RMS(Cart)= 0.09925366 RMS(Int)= 0.45564230 Iteration 94 RMS(Cart)= 0.11672285 RMS(Int)= 0.34361949 Iteration 95 RMS(Cart)= 0.08327823 RMS(Int)= 0.44993252 Iteration 96 RMS(Cart)= 0.12681818 RMS(Int)= 0.35646122 Iteration 97 RMS(Cart)= 0.09902450 RMS(Int)= 0.46190184 Iteration 98 RMS(Cart)= 0.11841877 RMS(Int)= 0.33761146 Iteration 99 RMS(Cart)= 0.08070286 RMS(Int)= 0.43838591 Iteration100 RMS(Cart)= 0.12385299 RMS(Int)= 0.36506255 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65354 0.00008 0.00007 0.00009 0.00122 2.65476 R2 2.57230 0.00031 0.00019 0.00024 0.00237 2.57467 R3 2.05121 0.00020 0.00015 0.00014 0.00095 2.05216 R4 2.66278 0.00038 0.00012 0.00013 0.00108 2.66386 R5 2.05229 0.00005 0.00000 0.00002 0.00154 2.05383 R6 2.65670 0.00015 0.00012 0.00012 0.00222 2.65892 R7 2.05467 0.00007 0.00005 0.00006 0.00086 2.05554 R8 2.65682 -0.00013 0.00027 -0.00035 0.00087 2.65769 R9 2.05226 0.00013 -0.00011 0.00017 0.00081 2.05307 R10 2.56993 0.00036 -0.00037 0.00015 0.00055 2.57047 R11 2.05281 0.00002 0.00044 -0.00005 0.00165 2.05446 R12 4.30818 -0.00050 -0.00215 -0.00232 -0.00287 4.30531 R13 5.44871 0.00019 0.02909 0.01292 0.04585 5.49456 R14 4.99873 0.00002 -0.00612 -0.00107 -0.00336 4.99537 R15 5.60885 0.00012 -0.03623 -0.00825 -0.04003 5.56882 R16 5.46630 0.00043 -0.01534 -0.00603 -0.01778 5.44852 R17 5.25111 0.00047 0.00429 0.00690 0.01581 5.26691 R18 5.34108 0.00089 0.00019 0.00626 0.02126 5.36234 R19 5.66147 -0.00001 -0.00047 0.00228 0.00197 5.66344 R20 5.16383 0.00019 -0.00502 0.00207 0.01546 5.17929 R21 5.11426 -0.00020 0.00341 -0.00179 0.00987 5.12412 A1 2.13109 -0.00011 -0.00069 -0.00015 -0.00055 2.13054 A2 2.12720 0.00000 0.00112 0.00016 0.00085 2.12805 A3 2.02487 0.00012 -0.00043 -0.00001 -0.00029 2.02458 A4 2.07527 0.00003 0.00003 0.00003 -0.00040 2.07488 A5 2.08827 0.00003 0.00008 0.00003 0.00042 2.08869 A6 2.11963 -0.00007 -0.00012 -0.00006 -0.00002 2.11961 A7 2.07507 0.00003 0.00026 0.00004 0.00047 2.07555 A8 2.10334 0.00004 -0.00019 0.00015 -0.00049 2.10286 A9 2.10476 -0.00007 -0.00007 -0.00018 0.00002 2.10478 A10 2.07682 -0.00003 -0.00007 -0.00005 0.00015 2.07696 A11 2.13639 -0.00023 -0.00183 -0.00024 -0.00191 2.13448 A12 2.06998 0.00026 0.00190 0.00029 0.00176 2.07174 A13 2.12995 0.00009 -0.00055 0.00016 -0.00080 2.12915 A14 2.10288 0.00015 0.00155 0.00014 0.00194 2.10482 A15 2.05035 -0.00024 -0.00101 -0.00030 -0.00114 2.04921 A16 2.07812 0.00000 0.00101 -0.00002 0.00114 2.07926 A17 2.10337 -0.00006 -0.00594 -0.00062 -0.00615 2.09722 A18 2.10161 0.00006 0.00499 0.00064 0.00506 2.10667 A19 2.08151 -0.00031 -0.03883 -0.01400 -0.05112 2.03039 A20 3.10150 0.00025 0.04533 0.01750 0.01721 3.11872 A21 2.07250 0.00016 0.03973 0.01474 0.05319 2.12569 A22 2.12411 0.00017 -0.00043 0.00023 -0.00033 2.12378 A23 2.24444 -0.00004 0.00100 0.00168 0.00252 2.24696 A24 2.64282 0.00014 0.01703 0.01245 0.02839 2.67120 A25 1.85489 0.00024 -0.01373 -0.00185 -0.01626 1.83863 A26 2.58061 -0.00011 -0.00469 -0.00412 -0.00776 2.57285 A27 2.71606 0.00011 0.00855 0.00435 0.00902 2.72508 A28 2.36452 0.00043 0.00256 0.00297 0.00441 2.36893 A29 2.88800 -0.00056 -0.00149 -0.00294 -0.00555 2.88245 D1 0.00794 -0.00004 -0.00063 0.00023 -0.00040 0.00754 D2 -3.13854 -0.00002 -0.00056 0.00010 -0.00046 -3.13900 D3 -3.12642 -0.00002 0.00016 -0.00042 -0.00021 -3.12663 D4 0.01029 0.00000 0.00024 -0.00055 -0.00027 0.01002 D5 -0.00521 0.00002 0.00015 -0.00039 -0.00024 -0.00545 D6 -3.13296 -0.00006 -0.00455 -0.00040 -0.00512 -3.13808 D7 3.12955 0.00000 -0.00059 0.00023 -0.00042 3.12913 D8 0.00180 -0.00008 -0.00529 0.00021 -0.00529 -0.00350 D9 -0.00201 0.00000 0.00083 -0.00059 0.00024 -0.00177 D10 3.13539 0.00007 0.00009 0.00068 0.00078 3.13617 D11 -3.13862 -0.00002 0.00075 -0.00046 0.00030 -3.13833 D12 -0.00122 0.00005 0.00002 0.00081 0.00083 -0.00039 D13 -0.00615 0.00006 -0.00059 0.00110 0.00052 -0.00563 D14 3.13467 0.00007 -0.00248 0.00124 -0.00115 3.13352 D15 3.13964 -0.00001 0.00015 -0.00017 -0.00002 3.13962 D16 -0.00273 -0.00001 -0.00174 -0.00003 -0.00169 -0.00441 D17 0.00918 -0.00009 0.00011 -0.00131 -0.00120 0.00798 D18 -3.13533 -0.00002 -0.00199 -0.00154 -0.00354 -3.13886 D19 -3.13167 -0.00009 0.00192 -0.00144 0.00041 -3.13126 D20 0.00701 -0.00002 -0.00018 -0.00167 -0.00193 0.00508 D21 -0.00349 0.00005 0.00011 0.00094 0.00105 -0.00244 D22 3.12427 0.00012 0.00469 0.00094 0.00587 3.13014 D23 3.14093 -0.00002 0.00216 0.00117 0.00331 -3.13894 D24 -0.01449 0.00005 0.00673 0.00117 0.00813 -0.00636 D25 0.24927 0.00003 -0.03291 -0.00877 -0.04053 0.20874 D26 -2.57559 0.00005 0.06874 0.01356 2.92999 0.35439 D27 -2.78622 -0.00021 -0.03785 -0.01886 -0.06052 -2.84673 D28 -2.87830 -0.00005 -0.03763 -0.00878 -0.04545 -2.92375 D29 0.58003 -0.00003 0.06402 0.01356 2.92506 -2.77810 D30 0.36940 -0.00029 -0.04257 -0.01887 -0.06544 0.30396 D31 0.50812 0.00022 -0.02108 -0.00836 -0.02893 0.47919 D32 -0.30777 -0.00004 0.03104 0.01320 0.05096 -0.25681 D33 -2.52466 0.00001 -0.02359 -0.01783 -0.04703 -2.57169 D34 2.94263 -0.00025 0.02853 0.00372 0.03286 2.97549 D35 2.57280 0.00026 0.04046 0.03110 0.07004 2.64284 D36 -0.85899 -0.00024 0.07438 0.02891 0.10253 -0.75646 D37 -0.38923 -0.00043 0.02470 0.01185 0.03713 -0.35209 D38 0.23000 -0.00007 -0.03199 -0.00540 -0.03967 0.19034 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.384805 0.001800 NO RMS Displacement 0.085744 0.001200 NO Predicted change in Energy=-2.298907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:44:52 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931165 0.321950 -0.327002 2 6 0 0.718156 0.541745 1.044086 3 6 0 1.814147 0.901584 1.854294 4 6 0 3.085022 1.026528 1.263507 5 6 0 3.223369 0.782012 -0.114534 6 7 0 2.164117 0.437290 -0.895170 7 1 0 1.677933 1.082859 2.918141 8 1 0 0.120376 0.056290 -0.998828 9 1 0 -0.281731 0.436640 1.456877 10 1 0 3.965444 1.308002 1.834453 11 1 0 4.193663 0.868541 -0.597227 12 47 0 2.434335 0.072712 -3.127790 13 47 0 0.001273 -0.097376 -4.710636 14 47 0 2.688707 -0.340695 -5.726277 15 47 0 5.087762 -0.423144 -4.310002 16 47 0 7.772775 -1.335316 -4.206118 17 47 0 7.058970 0.399121 -2.207620 18 47 0 7.003244 1.981778 -0.006552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404836 0.000000 3 C 2.423569 1.409652 0.000000 4 C 2.768619 2.425946 1.407041 0.000000 5 C 2.347552 2.770599 2.424147 1.406387 0.000000 6 N 1.362457 2.421245 2.810267 2.419743 1.360236 7 H 3.415787 2.173950 1.087743 2.172760 3.417016 8 H 1.085958 2.183233 3.423988 3.853395 3.307147 9 H 2.160208 1.086839 2.183305 3.423505 3.856727 10 H 3.853704 3.428806 2.189440 1.086439 2.150788 11 H 3.318987 3.857441 3.416598 2.171722 1.087175 12 Ag 3.188425 4.535395 5.088500 4.540556 3.194589 13 Ag 4.500753 5.834314 6.883512 6.816381 5.681495 14 Ag 5.716661 7.106306 7.731311 7.133263 5.747869 15 Ag 5.804890 6.977874 7.104225 6.097255 4.746611 16 Ag 8.037518 8.991977 8.788491 7.580906 6.474661 17 Ag 6.410356 7.127401 6.652802 5.313626 4.386279 18 Ag 6.303004 6.532983 5.617499 4.228240 3.967185 6 7 8 9 10 6 N 0.000000 7 H 3.898009 0.000000 8 H 2.081534 4.338488 0.000000 9 H 3.393273 2.528472 2.517309 0.000000 10 H 3.384341 2.541215 4.937491 4.352049 0.000000 11 H 2.096140 4.328122 4.172854 4.943181 2.481588 12 Ag 2.278273 6.176231 3.144385 5.341220 5.337986 13 Ag 4.418319 7.899517 3.716896 6.197054 7.779969 14 Ag 4.921387 8.818964 5.394691 7.811879 7.843016 15 Ag 4.577021 8.132714 5.989045 7.926385 6.481574 16 Ag 6.749930 9.682445 8.413233 10.004220 7.613896 17 Ag 5.067896 7.463008 7.051439 8.204623 5.170524 18 Ag 5.156766 6.141728 7.215677 7.589462 3.615454 11 12 13 14 15 11 H 0.000000 12 Ag 3.183132 0.000000 13 Ag 5.952248 2.907597 0.000000 14 Ag 5.480355 2.643434 2.883233 0.000000 15 Ag 4.031447 2.946892 5.112631 2.787130 0.000000 16 Ag 5.539957 5.625325 7.885637 5.398880 2.837631 17 Ag 3.320196 4.726574 7.504843 5.659281 2.996964 18 Ag 3.079276 5.853341 8.687859 7.531558 5.288895 16 17 18 16 Ag 0.000000 17 Ag 2.740764 0.000000 18 Ag 5.406630 2.711570 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1376941 0.0740487 0.0502743 Leave Link 202 at Wed Jul 16 03:45:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1744.3930887158 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:45:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4464 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:45:30 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:45:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.4000416172 Leave Link 401 at Wed Jul 16 03:46:01 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91417628263 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91417628263 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.47D-04 MaxDP=1.17D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91609859031 Delta-E= -0.001922307679 Rises=F Damp=T DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91609859031 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=7.59D-03 DE=-1.92D-03 OVMax= 4.26D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91821099229 Delta-E= -0.002112401983 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91821099229 IErMin= 3 ErrMin= 4.04D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 4.14D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.660D+00 0.123D+01 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.658D+00 0.122D+01 0.435D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=1.95D-03 DE=-2.11D-03 OVMax= 2.89D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91825449117 Delta-E= -0.000043498881 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91825449117 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.168D+00 0.307D+00 0.230D+00 0.631D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.307D+00 0.230D+00 0.631D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=4.74D-04 DE=-4.35D-05 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91825728362 Delta-E= -0.000002792445 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91825728362 IErMin= 5 ErrMin= 5.93D-05 ErrMax= 5.93D-05 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.514D-01 0.952D-01 0.388D+00 0.494D+00 Coeff: -0.291D-01 0.514D-01 0.952D-01 0.388D+00 0.494D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=2.15D-04 DE=-2.79D-06 OVMax= 3.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91825789968 Delta-E= -0.000000616059 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91825789968 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.236D-01 0.241D-01 0.144D+00 0.294D+00 0.550D+00 Coeff: 0.121D-01-0.236D-01 0.241D-01 0.144D+00 0.294D+00 0.550D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=6.88D-05 DE=-6.16D-07 OVMax= 1.95D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91825797358 Delta-E= -0.000000073904 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91825797358 IErMin= 7 ErrMin= 6.41D-06 ErrMax= 6.41D-06 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.217D-01 0.232D-02 0.344D-01 0.107D+00 0.326D+00 Coeff-Com: 0.541D+00 Coeff: 0.115D-01-0.217D-01 0.232D-02 0.344D-01 0.107D+00 0.326D+00 Coeff: 0.541D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.47D-07 MaxDP=2.91D-05 DE=-7.39D-08 OVMax= 9.38D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91825798618 Delta-E= -0.000000012600 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91825798618 IErMin= 8 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 8.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-02-0.789D-02-0.164D-02-0.771D-03 0.138D-01 0.882D-01 Coeff-Com: 0.278D+00 0.626D+00 Coeff: 0.423D-02-0.789D-02-0.164D-02-0.771D-03 0.138D-01 0.882D-01 Coeff: 0.278D+00 0.626D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=9.49D-06 DE=-1.26D-08 OVMax= 5.52D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91825798778 Delta-E= -0.000000001596 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91825798778 IErMin= 9 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 7.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.649D-03-0.679D-03-0.346D-02-0.768D-02-0.531D-02 Coeff-Com: 0.492D-01 0.300D+00 0.668D+00 Coeff: 0.364D-03-0.649D-03-0.679D-03-0.346D-02-0.768D-02-0.531D-02 Coeff: 0.492D-01 0.300D+00 0.668D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.87D-06 DE=-1.60D-09 OVMax= 2.88D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91825798806 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91825798806 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.876D-03-0.601D-04-0.166D-02-0.642D-02-0.170D-01 Coeff-Com: -0.194D-01 0.598D-01 0.337D+00 0.647D+00 Coeff: -0.461D-03 0.876D-03-0.601D-04-0.166D-02-0.642D-02-0.170D-01 Coeff: -0.194D-01 0.598D-01 0.337D+00 0.647D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=1.92D-06 DE=-2.82D-10 OVMax= 1.37D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.91825798813 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91825798813 IErMin=11 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.605D-03 0.733D-04-0.439D-03-0.257D-02-0.929D-02 Coeff-Com: -0.210D-01-0.193D-01 0.750D-01 0.355D+00 0.623D+00 Coeff: -0.322D-03 0.605D-03 0.733D-04-0.439D-03-0.257D-02-0.929D-02 Coeff: -0.210D-01-0.193D-01 0.750D-01 0.355D+00 0.623D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=8.92D-07 DE=-7.00D-11 OVMax= 5.64D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91825798811 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91825798813 IErMin=12 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.221D-03 0.512D-04-0.371D-04-0.672D-03-0.297D-02 Coeff-Com: -0.850D-02-0.155D-01 0.372D-02 0.116D+00 0.339D+00 0.569D+00 Coeff: -0.118D-03 0.221D-03 0.512D-04-0.371D-04-0.672D-03-0.297D-02 Coeff: -0.850D-02-0.155D-01 0.372D-02 0.116D+00 0.339D+00 0.569D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.19D-07 DE= 1.59D-11 OVMax= 1.76D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.91825798811 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.53D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.91825798813 IErMin=13 ErrMin= 8.53D-09 ErrMax= 8.53D-09 EMaxC= 1.00D-01 BMatC= 7.35D-14 BMatP= 3.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-06-0.349D-06 0.125D-04 0.698D-04 0.182D-03 0.346D-03 Coeff-Com: -0.572D-03-0.580D-02-0.159D-01-0.911D-02 0.640D-01 0.335D+00 Coeff-Com: 0.632D+00 Coeff: -0.230D-06-0.349D-06 0.125D-04 0.698D-04 0.182D-03 0.346D-03 Coeff: -0.572D-03-0.580D-02-0.159D-01-0.911D-02 0.640D-01 0.335D+00 Coeff: 0.632D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=1.33D-07 DE= 4.55D-12 OVMax= 7.34D-07 SCF Done: E(RB+HF-LYP) = -1268.91825799 A.U. after 13 cycles Convg = 0.5258D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244750470253D+02 PE=-6.278008246546D+03 EE= 2.640221852816D+03 Leave Link 502 at Wed Jul 16 03:48:23 2008, MaxMem= 1009254400 cpu: 523.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4464 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:48:42 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:48:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:49:56 2008, MaxMem= 1009254400 cpu: 212.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.28519885D+00-3.36969327D-01 7.30673332D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506028 0.000097885 0.000120836 2 6 -0.000002219 -0.000045998 -0.000258558 3 6 0.000393316 0.000166339 -0.000163840 4 6 -0.000341909 -0.000133764 -0.000216022 5 6 -0.000061596 0.000144502 0.000518420 6 7 -0.000739457 -0.000123490 -0.000213725 7 1 0.000135783 -0.000057714 -0.000209839 8 1 0.000109856 0.000019765 0.000045573 9 1 0.000483231 0.000078705 -0.000202399 10 1 -0.000198534 -0.000147624 0.000061355 11 1 -0.000437860 -0.000047338 0.000166464 12 47 0.000169418 -0.000041984 0.000433548 13 47 -0.000419344 0.000072259 -0.000034263 14 47 0.000002805 -0.000108674 -0.000380227 15 47 0.000112120 0.000303330 0.000549069 16 47 0.000342819 0.000073854 0.000225167 17 47 -0.000298462 0.000169635 0.000106440 18 47 0.000244005 -0.000419689 -0.000547999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739457 RMS 0.000275233 Leave Link 716 at Wed Jul 16 03:50:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926317 RMS 0.000249376 Search for a local minimum. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 Trust test= 1.93D-03 RLast= 4.15D+00 DXMaxT set to 4.48D-01 Maximum step size ( 0.448) exceeded in linear search. -- Step size scaled by 0.493 Quartic linear search produced a step of -0.10810. Iteration 1 RMS(Cart)= 0.00810321 RMS(Int)= 0.01826946 Iteration 2 RMS(Cart)= 0.00251955 RMS(Int)= 0.00109469 Iteration 3 RMS(Cart)= 0.00070109 RMS(Int)= 0.00108803 Iteration 4 RMS(Cart)= 0.00000793 RMS(Int)= 0.00108803 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65476 -0.00045 -0.00013 0.00000 -0.00013 2.65462 R2 2.57467 -0.00086 -0.00026 0.00000 -0.00026 2.57441 R3 2.05216 -0.00012 -0.00010 0.00000 -0.00010 2.05206 R4 2.66386 -0.00022 -0.00012 0.00000 -0.00012 2.66374 R5 2.05383 -0.00053 -0.00017 0.00000 -0.00017 2.05366 R6 2.65892 -0.00093 -0.00024 0.00000 -0.00024 2.65868 R7 2.05554 -0.00023 -0.00009 0.00000 -0.00009 2.05544 R8 2.65769 -0.00059 -0.00009 0.00000 -0.00009 2.65759 R9 2.05307 -0.00016 -0.00009 0.00000 -0.00009 2.05298 R10 2.57047 -0.00009 -0.00006 0.00000 -0.00006 2.57041 R11 2.05446 -0.00047 -0.00018 0.00000 -0.00018 2.05429 R12 4.30531 -0.00032 0.00031 0.00000 0.00031 4.30562 R13 5.49456 0.00023 -0.00496 0.00000 -0.00465 5.48991 R14 4.99537 0.00003 0.00036 0.00000 0.00069 4.99606 R15 5.56882 0.00015 0.00433 0.00000 0.00399 5.57281 R16 5.44852 0.00023 0.00192 0.00000 0.00145 5.44997 R17 5.26691 0.00030 -0.00171 0.00000 -0.00150 5.26542 R18 5.36234 0.00036 -0.00230 0.00000 -0.00219 5.36016 R19 5.66344 -0.00012 -0.00021 0.00000 -0.00006 5.66338 R20 5.17929 -0.00039 -0.00167 0.00000 -0.00195 5.17734 R21 5.12412 -0.00070 -0.00107 0.00000 -0.00107 5.12306 A1 2.13054 -0.00007 0.00006 0.00000 0.00006 2.13060 A2 2.12805 0.00007 -0.00009 0.00000 -0.00009 2.12796 A3 2.02458 0.00001 0.00003 0.00000 0.00003 2.02461 A4 2.07488 0.00017 0.00004 0.00000 0.00004 2.07492 A5 2.08869 -0.00007 -0.00005 0.00000 -0.00005 2.08864 A6 2.11961 -0.00010 0.00000 0.00000 0.00000 2.11961 A7 2.07555 -0.00008 -0.00005 0.00000 -0.00005 2.07549 A8 2.10286 0.00015 0.00005 0.00000 0.00005 2.10291 A9 2.10478 -0.00007 0.00000 0.00000 0.00000 2.10478 A10 2.07696 -0.00009 -0.00002 0.00000 -0.00002 2.07695 A11 2.13448 -0.00011 0.00021 0.00000 0.00021 2.13468 A12 2.07174 0.00020 -0.00019 0.00000 -0.00019 2.07155 A13 2.12915 0.00025 0.00009 0.00000 0.00009 2.12923 A14 2.10482 -0.00008 -0.00021 0.00000 -0.00021 2.10461 A15 2.04921 -0.00018 0.00012 0.00000 0.00012 2.04934 A16 2.07926 -0.00018 -0.00012 0.00000 -0.00012 2.07914 A17 2.09722 0.00022 0.00066 0.00000 0.00067 2.09789 A18 2.10667 -0.00004 -0.00055 0.00000 -0.00055 2.10612 A19 2.03039 -0.00013 0.00553 0.00000 0.00361 2.03400 A20 3.11872 -0.00012 -0.00186 0.00000 0.00443 3.12315 A21 2.12569 0.00007 -0.00575 0.00000 -0.00414 2.12156 A22 2.12378 0.00007 0.00004 0.00000 0.00010 2.12388 A23 2.24696 0.00002 -0.00027 0.00000 -0.00011 2.24685 A24 2.67120 0.00018 -0.00307 0.00000 -0.00323 2.66797 A25 1.83863 0.00031 0.00176 0.00000 0.00274 1.84138 A26 2.57285 -0.00017 0.00084 0.00000 -0.00034 2.57251 A27 2.72508 0.00024 -0.00097 0.00000 0.00050 2.72558 A28 2.36893 0.00051 -0.00048 0.00000 -0.00051 2.36842 A29 2.88245 -0.00062 0.00060 0.00000 0.00057 2.88302 D1 0.00754 -0.00004 0.00004 0.00000 0.00004 0.00758 D2 -3.13900 -0.00002 0.00005 0.00000 0.00005 -3.13895 D3 -3.12663 -0.00003 0.00002 0.00000 0.00002 -3.12661 D4 0.01002 -0.00001 0.00003 0.00000 0.00003 0.01005 D5 -0.00545 0.00002 0.00003 0.00000 0.00003 -0.00543 D6 -3.13808 -0.00001 0.00055 0.00000 0.00055 -3.13753 D7 3.12913 0.00001 0.00004 0.00000 0.00005 3.12918 D8 -0.00350 -0.00002 0.00057 0.00000 0.00057 -0.00293 D9 -0.00177 0.00001 -0.00003 0.00000 -0.00003 -0.00180 D10 3.13617 0.00006 -0.00008 0.00000 -0.00008 3.13608 D11 -3.13833 -0.00002 -0.00003 0.00000 -0.00003 -3.13836 D12 -0.00039 0.00003 -0.00009 0.00000 -0.00009 -0.00048 D13 -0.00563 0.00005 -0.00006 0.00000 -0.00006 -0.00569 D14 3.13352 0.00007 0.00012 0.00000 0.00012 3.13364 D15 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D16 -0.00441 0.00002 0.00018 0.00000 0.00018 -0.00423 D17 0.00798 -0.00007 0.00013 0.00000 0.00013 0.00811 D18 -3.13886 0.00000 0.00038 0.00000 0.00038 -3.13848 D19 -3.13126 -0.00009 -0.00004 0.00000 -0.00004 -3.13130 D20 0.00508 -0.00002 0.00021 0.00000 0.00021 0.00529 D21 -0.00244 0.00003 -0.00011 0.00000 -0.00011 -0.00256 D22 3.13014 0.00007 -0.00063 0.00000 -0.00064 3.12950 D23 -3.13894 -0.00003 -0.00036 0.00000 -0.00036 -3.13930 D24 -0.00636 0.00001 -0.00088 0.00000 -0.00088 -0.00724 D25 0.20874 0.00003 0.00438 0.00000 0.00276 0.21150 D26 0.35439 0.00001 -0.31672 0.00000 -0.31663 0.03776 D27 -2.84673 -0.00015 0.00654 0.00000 0.00806 -2.83867 D28 -2.92375 -0.00001 0.00491 0.00000 0.00330 -2.92045 D29 -2.77810 -0.00002 -0.31619 0.00000 -0.31610 -3.09419 D30 0.30396 -0.00018 0.00707 0.00000 0.00860 0.31256 D31 0.47919 0.00023 0.00313 0.00000 0.00149 0.48068 D32 -0.25681 0.00002 -0.00551 0.00000 -0.01064 -0.26745 D33 -2.57169 0.00006 0.00508 0.00000 0.00691 -2.56478 D34 2.97549 -0.00016 -0.00355 0.00000 -0.00522 2.97027 D35 2.64284 0.00026 -0.00757 0.00000 -0.00744 2.63540 D36 -0.75646 -0.00016 -0.01108 0.00000 -0.00827 -0.76473 D37 -0.35209 -0.00027 -0.00401 0.00000 -0.00412 -0.35621 D38 0.19034 0.00003 0.00429 0.00000 0.00439 0.19473 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.046953 0.001800 NO RMS Displacement 0.010549 0.001200 NO Predicted change in Energy=-5.052161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:50:18 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930143 0.319955 -0.326051 2 6 0 0.719259 0.536077 1.045877 3 6 0 1.815997 0.895945 1.854955 4 6 0 3.085448 1.024551 1.262198 5 6 0 3.221693 0.783485 -0.116609 6 7 0 2.161698 0.438800 -0.896199 7 1 0 1.681406 1.074502 2.919417 8 1 0 0.118579 0.054472 -0.996923 9 1 0 -0.279615 0.428171 1.460164 10 1 0 3.966518 1.306114 1.832011 11 1 0 4.191013 0.872591 -0.600575 12 47 0 2.429662 0.081342 -3.130409 13 47 0 0.002881 -0.082284 -4.719050 14 47 0 2.692603 -0.340949 -5.726986 15 47 0 5.086927 -0.425863 -4.304423 16 47 0 7.763397 -1.357399 -4.184693 17 47 0 7.060758 0.404390 -2.207696 18 47 0 7.010358 2.006624 -0.021408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 C 2.423487 1.409590 0.000000 4 C 2.768452 2.425747 1.406914 0.000000 5 C 2.347323 2.770336 2.423983 1.406337 0.000000 6 N 1.362321 2.421105 2.810220 2.419730 1.360205 7 H 3.415670 2.173885 1.087694 2.172603 3.416816 8 H 1.085904 2.183070 3.423815 3.853179 3.306921 9 H 2.160044 1.086751 2.183177 3.423230 3.856374 10 H 3.853480 3.428651 2.189407 1.086393 2.150587 11 H 3.318741 3.857087 3.416266 2.171472 1.087081 12 Ag 3.189031 4.535816 5.088616 4.540341 3.194261 13 Ag 4.507777 5.842085 6.889257 6.819284 5.682673 14 Ag 5.719542 7.108793 7.732023 7.132153 5.746357 15 Ag 5.801942 6.973346 7.098175 6.090721 4.741245 16 Ag 8.024711 8.975745 8.770774 7.564755 6.462180 17 Ag 6.413436 7.128653 6.652389 5.312989 4.388027 18 Ag 6.317173 6.548246 5.633447 4.244647 3.982351 6 7 8 9 10 6 N 0.000000 7 H 3.897913 0.000000 8 H 2.081391 4.338272 0.000000 9 H 3.393017 2.528391 2.517039 0.000000 10 H 3.384189 2.541227 4.937217 4.351861 0.000000 11 H 2.096113 4.327730 4.172665 4.942739 2.481092 12 Ag 2.278437 6.176298 3.145408 5.341707 5.337378 13 Ag 4.421110 7.905807 3.726436 6.206695 7.781675 14 Ag 4.922030 8.819655 5.399579 7.815418 7.840543 15 Ag 4.573904 8.126040 5.987884 7.922096 6.473861 16 Ag 6.739404 9.662978 8.402292 9.987127 7.596797 17 Ag 5.071686 7.461486 7.055655 8.205781 5.167849 18 Ag 5.170381 6.157519 7.229049 7.604622 3.631919 11 12 13 14 15 11 H 0.000000 12 Ag 3.182529 0.000000 13 Ag 5.950973 2.905137 0.000000 14 Ag 5.477043 2.643800 2.883999 0.000000 15 Ag 4.025808 2.949003 5.112484 2.786339 0.000000 16 Ag 5.529980 5.624075 7.882707 5.396739 2.836474 17 Ag 3.322271 4.733161 7.507156 5.658773 2.996931 18 Ag 3.093569 5.861346 8.691152 7.530454 5.287797 16 17 18 16 Ag 0.000000 17 Ag 2.739730 0.000000 18 Ag 5.405244 2.711005 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377669 0.0739046 0.0503222 Leave Link 202 at Wed Jul 16 03:50:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1744.2126152184 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:50:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4465 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:50:56 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:51:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.5359949634 Leave Link 401 at Wed Jul 16 03:51:27 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91820954556 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91820954556 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=1.86D-03 OVMax= 2.69D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91825787257 Delta-E= -0.000048327003 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91825787257 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-01 0.106D+01 Coeff: -0.631D-01 0.106D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.98D-04 DE=-4.83D-05 OVMax= 5.92D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91825855430 Delta-E= -0.000000681732 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91825855430 IErMin= 3 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.507D+00 0.533D+00 Coeff: -0.395D-01 0.507D+00 0.533D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=2.04D-04 DE=-6.82D-07 OVMax= 3.75D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91825877449 Delta-E= -0.000000220195 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91825877449 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.142D+00 0.330D+00 0.541D+00 Coeff: -0.137D-01 0.142D+00 0.330D+00 0.541D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=5.86D-05 DE=-2.20D-07 OVMax= 1.91D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91825882515 Delta-E= -0.000000050657 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91825882515 IErMin= 5 ErrMin= 5.97D-06 ErrMax= 5.97D-06 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.160D-01 0.137D+00 0.338D+00 0.512D+00 Coeff: -0.289D-02 0.160D-01 0.137D+00 0.338D+00 0.512D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=2.19D-05 DE=-5.07D-08 OVMax= 4.95D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91825883249 Delta-E= -0.000000007341 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91825883249 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.155D-01 0.337D-01 0.125D+00 0.300D+00 0.556D+00 Coeff: 0.564D-03-0.155D-01 0.337D-01 0.125D+00 0.300D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=7.03D-06 DE=-7.34D-09 OVMax= 2.23D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91825883333 Delta-E= -0.000000000841 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91825883333 IErMin= 7 ErrMin= 4.53D-07 ErrMax= 4.53D-07 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.109D-01 0.499D-02 0.356D-01 0.111D+00 0.312D+00 Coeff-Com: 0.547D+00 Coeff: 0.636D-03-0.109D-01 0.499D-02 0.356D-01 0.111D+00 0.312D+00 Coeff: 0.547D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.82D-06 DE=-8.41D-10 OVMax= 1.32D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91825883343 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91825883343 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.345D-02-0.205D-02 0.834D-03 0.105D-01 0.756D-01 Coeff-Com: 0.309D+00 0.609D+00 Coeff: 0.253D-03-0.345D-02-0.205D-02 0.834D-03 0.105D-01 0.756D-01 Coeff: 0.309D+00 0.609D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=1.48D-06 DE=-9.55D-11 OVMax= 6.81D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91825883346 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91825883346 IErMin= 9 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-04-0.176D-03-0.106D-02-0.308D-02-0.940D-02-0.563D-02 Coeff-Com: 0.771D-01 0.295D+00 0.648D+00 Coeff: 0.312D-04-0.176D-03-0.106D-02-0.308D-02-0.940D-02-0.563D-02 Coeff: 0.771D-01 0.295D+00 0.648D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=4.68D-07 DE=-3.50D-11 OVMax= 3.49D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91825883347 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91825883347 IErMin=10 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.486D-03-0.298D-03-0.206D-02-0.770D-02-0.168D-01 Coeff-Com: -0.124D-01 0.524D-01 0.360D+00 0.627D+00 Coeff: -0.234D-04 0.486D-03-0.298D-03-0.206D-02-0.770D-02-0.168D-01 Coeff: -0.124D-01 0.524D-01 0.360D+00 0.627D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.66D-07 DE=-8.64D-12 OVMax= 1.64D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91825883347 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91825883347 IErMin=11 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 3.72D-14 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.308D-03 0.157D-05-0.677D-03-0.304D-02-0.898D-02 Coeff-Com: -0.198D-01-0.183D-01 0.105D+00 0.345D+00 0.601D+00 Coeff: -0.183D-04 0.308D-03 0.157D-05-0.677D-03-0.304D-02-0.898D-02 Coeff: -0.198D-01-0.183D-01 0.105D+00 0.345D+00 0.601D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=1.08D-07 DE= 3.18D-12 OVMax= 6.69D-07 SCF Done: E(RB+HF-LYP) = -1268.91825883 A.U. after 11 cycles Convg = 0.3952D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244762418019D+02 PE=-6.277646972873D+03 EE= 2.640039857019D+03 Leave Link 502 at Wed Jul 16 03:53:35 2008, MaxMem= 1009254400 cpu: 466.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4465 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:53:54 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:54:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:55:10 2008, MaxMem= 1009254400 cpu: 214.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.28808275D+00-3.58098096D-01 7.31363586D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439676 0.000080076 0.000102047 2 6 -0.000014316 -0.000054994 -0.000244722 3 6 0.000349467 0.000179921 -0.000109860 4 6 -0.000244948 -0.000133867 -0.000244701 5 6 0.000017491 0.000141514 0.000535220 6 7 -0.000636459 -0.000060369 -0.000287255 7 1 0.000125666 -0.000056295 -0.000179374 8 1 0.000082465 0.000017024 0.000023943 9 1 0.000428583 0.000075767 -0.000176085 10 1 -0.000205076 -0.000135477 0.000101318 11 1 -0.000400610 -0.000040635 0.000111241 12 47 0.000174966 -0.000113219 0.000423460 13 47 -0.000445680 0.000066407 -0.000024795 14 47 0.000004534 -0.000064787 -0.000374370 15 47 0.000069507 0.000299739 0.000546350 16 47 0.000406268 0.000021022 0.000167569 17 47 -0.000326138 0.000182862 0.000147989 18 47 0.000174602 -0.000404691 -0.000517976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636459 RMS 0.000261118 Leave Link 716 at Wed Jul 16 03:55:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000799241 RMS 0.000215965 Search for a local minimum. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 Eigenvalues --- 0.00002 0.00221 0.00288 0.00431 0.00665 Eigenvalues --- 0.01112 0.01174 0.01873 0.01944 0.01983 Eigenvalues --- 0.02018 0.02036 0.02091 0.02154 0.02253 Eigenvalues --- 0.02685 0.03584 0.04523 0.05756 0.07105 Eigenvalues --- 0.08229 0.08890 0.09196 0.09319 0.10398 Eigenvalues --- 0.12698 0.16002 0.16015 0.16033 0.16322 Eigenvalues --- 0.17441 0.21201 0.22040 0.22852 0.23833 Eigenvalues --- 0.25028 0.28775 0.34962 0.34998 0.35278 Eigenvalues --- 0.35589 0.35895 0.41597 0.42331 0.45098 Eigenvalues --- 0.45907 0.52389 0.578001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66324510D-05. Quartic linear search produced a step of -0.36446. Iteration 1 RMS(Cart)= 0.01375413 RMS(Int)= 0.00278681 Iteration 2 RMS(Cart)= 0.00034189 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65462 -0.00038 0.00005 -0.00091 -0.00086 2.65376 R2 2.57441 -0.00075 0.00009 -0.00156 -0.00146 2.57295 R3 2.05206 -0.00008 0.00004 -0.00040 -0.00037 2.05169 R4 2.66374 -0.00015 0.00004 -0.00062 -0.00057 2.66317 R5 2.05366 -0.00047 0.00006 -0.00135 -0.00129 2.05237 R6 2.65868 -0.00080 0.00009 -0.00182 -0.00173 2.65695 R7 2.05544 -0.00020 0.00003 -0.00063 -0.00059 2.05485 R8 2.65759 -0.00052 0.00003 -0.00108 -0.00104 2.65655 R9 2.05298 -0.00015 0.00003 -0.00056 -0.00053 2.05245 R10 2.57041 0.00000 0.00002 -0.00033 -0.00031 2.57010 R11 2.05429 -0.00041 0.00007 -0.00118 -0.00111 2.05317 R12 4.30562 -0.00034 -0.00011 -0.00115 -0.00126 4.30436 R13 5.48991 0.00024 0.00169 0.00181 0.00351 5.49342 R14 4.99606 0.00003 -0.00025 0.00128 0.00103 4.99709 R15 5.57281 0.00001 -0.00145 0.00111 -0.00034 5.57247 R16 5.44997 0.00026 -0.00053 0.01060 0.01007 5.46004 R17 5.26542 0.00034 0.00054 0.00152 0.00206 5.26747 R18 5.36016 0.00041 0.00080 -0.00131 -0.00051 5.35965 R19 5.66338 -0.00022 0.00002 -0.00395 -0.00392 5.65945 R20 5.17734 -0.00026 0.00071 -0.00584 -0.00513 5.17221 R21 5.12306 -0.00066 0.00039 -0.00588 -0.00549 5.11757 A1 2.13060 -0.00008 -0.00002 -0.00036 -0.00039 2.13021 A2 2.12796 0.00007 0.00003 0.00063 0.00067 2.12862 A3 2.02461 0.00001 -0.00001 -0.00027 -0.00028 2.02433 A4 2.07492 0.00017 -0.00002 0.00067 0.00065 2.07557 A5 2.08864 -0.00007 0.00002 -0.00029 -0.00027 2.08837 A6 2.11961 -0.00010 0.00000 -0.00038 -0.00038 2.11924 A7 2.07549 -0.00006 0.00002 -0.00022 -0.00020 2.07530 A8 2.10291 0.00014 -0.00002 0.00066 0.00064 2.10355 A9 2.10478 -0.00007 0.00000 -0.00044 -0.00044 2.10433 A10 2.07695 -0.00009 0.00001 -0.00042 -0.00041 2.07653 A11 2.13468 -0.00015 -0.00008 -0.00072 -0.00080 2.13389 A12 2.07155 0.00024 0.00007 0.00114 0.00121 2.07276 A13 2.12923 0.00022 -0.00003 0.00084 0.00081 2.13004 A14 2.10461 -0.00003 0.00008 0.00002 0.00010 2.10470 A15 2.04934 -0.00019 -0.00005 -0.00086 -0.00091 2.04843 A16 2.07914 -0.00015 0.00004 -0.00049 -0.00045 2.07869 A17 2.09789 0.00021 -0.00024 -0.00054 -0.00079 2.09710 A18 2.10612 -0.00006 0.00020 0.00105 0.00125 2.10737 A19 2.03400 -0.00005 -0.00131 -0.00256 -0.00387 2.03013 A20 3.12315 -0.00003 -0.00162 -0.00027 -0.00191 3.12125 A21 2.12156 -0.00004 0.00151 0.00064 0.00212 2.12367 A22 2.12388 0.00010 -0.00004 0.00255 0.00250 2.12638 A23 2.24685 -0.00002 0.00004 -0.00067 -0.00064 2.24621 A24 2.66797 0.00011 0.00118 0.00163 0.00281 2.67079 A25 1.84138 0.00019 -0.00100 0.00141 0.00043 1.84181 A26 2.57251 -0.00010 0.00013 -0.00052 -0.00043 2.57208 A27 2.72558 0.00015 -0.00018 0.00071 0.00057 2.72614 A28 2.36842 0.00034 0.00019 0.00160 0.00179 2.37020 A29 2.88302 -0.00046 -0.00021 -0.00258 -0.00278 2.88023 D1 0.00758 -0.00004 -0.00002 -0.00087 -0.00089 0.00670 D2 -3.13895 -0.00002 -0.00002 -0.00041 -0.00043 -3.13938 D3 -3.12661 -0.00003 -0.00001 -0.00086 -0.00087 -3.12748 D4 0.01005 -0.00001 -0.00001 -0.00040 -0.00041 0.00963 D5 -0.00543 0.00002 -0.00001 -0.00007 -0.00008 -0.00551 D6 -3.13753 -0.00002 -0.00020 -0.00229 -0.00249 -3.14002 D7 3.12918 0.00001 -0.00002 -0.00007 -0.00009 3.12909 D8 -0.00293 -0.00003 -0.00021 -0.00230 -0.00250 -0.00543 D9 -0.00180 0.00000 0.00001 0.00061 0.00062 -0.00118 D10 3.13608 0.00006 0.00003 0.00110 0.00113 3.13721 D11 -3.13836 -0.00002 0.00001 0.00014 0.00015 -3.13821 D12 -0.00048 0.00003 0.00003 0.00063 0.00066 0.00018 D13 -0.00569 0.00005 0.00002 0.00054 0.00056 -0.00513 D14 3.13364 0.00007 -0.00005 0.00038 0.00034 3.13398 D15 3.13962 0.00000 0.00000 0.00004 0.00004 3.13967 D16 -0.00423 0.00001 -0.00007 -0.00011 -0.00018 -0.00441 D17 0.00811 -0.00007 -0.00005 -0.00153 -0.00157 0.00654 D18 -3.13848 -0.00001 -0.00014 -0.00170 -0.00184 -3.14032 D19 -3.13130 -0.00009 0.00002 -0.00137 -0.00136 -3.13266 D20 0.00529 -0.00003 -0.00008 -0.00155 -0.00162 0.00367 D21 -0.00256 0.00004 0.00004 0.00129 0.00133 -0.00122 D22 3.12950 0.00008 0.00023 0.00351 0.00375 3.13325 D23 -3.13930 -0.00002 0.00013 0.00146 0.00159 -3.13771 D24 -0.00724 0.00002 0.00032 0.00368 0.00400 -0.00324 D25 0.21150 -0.00001 -0.00101 -0.00697 -0.00802 0.20349 D26 0.03776 0.00002 0.11540 0.08175 0.19716 0.23492 D27 -2.83867 -0.00012 -0.00294 -0.01475 -0.01765 -2.85632 D28 -2.92045 -0.00005 -0.00120 -0.00922 -0.01046 -2.93091 D29 -3.09419 -0.00002 0.11521 0.07951 0.19471 -2.89948 D30 0.31256 -0.00016 -0.00313 -0.01700 -0.02009 0.29247 D31 0.48068 0.00012 -0.00054 -0.00009 -0.00066 0.48002 D32 -0.26745 0.00000 0.00388 0.00092 0.00470 -0.26275 D33 -2.56478 0.00001 -0.00252 -0.00799 -0.01049 -2.57528 D34 2.97027 -0.00011 0.00190 -0.00699 -0.00513 2.96514 D35 2.63540 0.00020 0.00271 0.01032 0.01302 2.64842 D36 -0.76473 -0.00007 0.00301 0.00309 0.00616 -0.75857 D37 -0.35621 -0.00017 0.00150 0.00564 0.00714 -0.34907 D38 0.19473 0.00001 -0.00160 0.00892 0.00732 0.20205 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.047295 0.001800 NO RMS Displacement 0.013692 0.001200 NO Predicted change in Energy=-1.347469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 03:55:31 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928392 0.330484 -0.328664 2 6 0 0.716441 0.549647 1.042151 3 6 0 1.814308 0.897249 1.854525 4 6 0 3.086012 1.011749 1.265893 5 6 0 3.222886 0.769906 -0.112153 6 7 0 2.162074 0.435915 -0.894990 7 1 0 1.679167 1.076805 2.918429 8 1 0 0.116347 0.073255 -1.001851 9 1 0 -0.284106 0.453026 1.453384 10 1 0 3.967810 1.283198 1.838942 11 1 0 4.193495 0.849803 -0.593817 12 47 0 2.431671 0.069372 -3.126851 13 47 0 -0.001436 -0.094449 -4.709178 14 47 0 2.691294 -0.353505 -5.724220 15 47 0 5.089438 -0.423965 -4.305177 16 47 0 7.773980 -1.332372 -4.195273 17 47 0 7.061986 0.417263 -2.214593 18 47 0 7.008967 2.007143 -0.022953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404311 0.000000 3 C 2.423301 1.409287 0.000000 4 C 2.768043 2.424555 1.405997 0.000000 5 C 2.346204 2.768249 2.422423 1.405786 0.000000 6 N 1.361548 2.419774 2.809555 2.419641 1.360039 7 H 3.415301 2.173743 1.087381 2.171249 3.414921 8 H 1.085709 2.182890 3.423584 3.852577 3.305673 9 H 2.158903 1.086067 2.182106 3.421260 3.853610 10 H 3.852823 3.427007 2.187869 1.086111 2.150617 11 H 3.316760 3.854398 3.414258 2.170545 1.086492 12 Ag 3.187142 4.533570 5.087300 4.540092 3.194554 13 Ag 4.498227 5.831637 6.882048 6.815972 5.681197 14 Ag 5.717315 7.106301 7.731162 7.133120 5.748038 15 Ag 5.804839 6.976026 7.100282 6.091946 4.742446 16 Ag 8.036034 8.987851 8.780032 7.569431 6.465593 17 Ag 6.417572 7.133712 6.657795 5.317477 4.391275 18 Ag 6.314906 6.546344 5.633939 4.247529 3.984108 6 7 8 9 10 6 N 0.000000 7 H 3.896936 0.000000 8 H 2.080370 4.337986 0.000000 9 H 3.391009 2.527825 2.516499 0.000000 10 H 3.384222 2.538854 4.936379 4.349325 0.000000 11 H 2.094917 4.325419 4.170450 4.939369 2.481347 12 Ag 2.277771 6.174674 3.142668 5.338650 5.337808 13 Ag 4.417023 7.897890 3.712986 6.193286 7.780148 14 Ag 4.921862 8.818480 5.395669 7.811625 7.842813 15 Ag 4.575831 8.127899 5.990895 7.924967 6.474770 16 Ag 6.746273 9.672417 8.415051 10.001386 7.598676 17 Ag 5.074529 7.467105 7.059107 8.210992 5.172515 18 Ag 5.169292 6.158248 7.225398 7.601563 3.638596 11 12 13 14 15 11 H 0.000000 12 Ag 3.182665 0.000000 13 Ag 5.951911 2.906992 0.000000 14 Ag 5.479561 2.644344 2.889328 0.000000 15 Ag 4.024847 2.948823 5.117499 2.787426 0.000000 16 Ag 5.527409 5.625538 7.890099 5.397181 2.836203 17 Ag 3.322988 4.732131 7.508444 5.658137 2.994854 18 Ag 3.097129 5.860100 8.690405 7.531229 5.285103 16 17 18 16 Ag 0.000000 17 Ag 2.737015 0.000000 18 Ag 5.398691 2.708102 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1378507 0.0739199 0.0502811 Leave Link 202 at Wed Jul 16 03:55:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1744.2755963103 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:55:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4464 LenP2D= 18418. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:56:09 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:56:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.5474113392 Leave Link 401 at Wed Jul 16 03:56:40 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91804056351 DIIS: error= 7.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91804056351 IErMin= 1 ErrMin= 7.72D-04 ErrMax= 7.72D-04 EMaxC= 1.00D-01 BMatC= 7.90D-05 BMatP= 7.90D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=3.67D-03 OVMax= 5.36D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91827314319 Delta-E= -0.000232579678 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91827314319 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 7.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.855D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D-01 0.109D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=4.69D-04 DE=-2.33D-04 OVMax= 9.70D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91827638098 Delta-E= -0.000003237798 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91827638098 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.494D+00 0.553D+00 Coeff: -0.475D-01 0.494D+00 0.553D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.02D-04 DE=-3.24D-06 OVMax= 6.28D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91827742654 Delta-E= -0.000001045552 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91827742654 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 7.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.116D+00 0.270D+00 0.627D+00 Coeff: -0.129D-01 0.116D+00 0.270D+00 0.627D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=1.28D-04 DE=-1.05D-06 OVMax= 2.18D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91827750944 Delta-E= -0.000000082901 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91827750944 IErMin= 5 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 8.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.162D-01 0.100D+00 0.364D+00 0.522D+00 Coeff: -0.257D-02 0.162D-01 0.100D+00 0.364D+00 0.522D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=4.15D-05 DE=-8.29D-08 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91827752940 Delta-E= -0.000000019963 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91827752940 IErMin= 6 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.533D-02 0.292D-01 0.150D+00 0.336D+00 0.491D+00 Coeff: 0.359D-04-0.533D-02 0.292D-01 0.150D+00 0.336D+00 0.491D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=1.58D-05 DE=-2.00D-08 OVMax= 2.85D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91827753270 Delta-E= -0.000000003302 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91827753270 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.644D-02-0.233D-02 0.191D-01 0.107D+00 0.286D+00 Coeff-Com: 0.597D+00 Coeff: 0.496D-03-0.644D-02-0.233D-02 0.191D-01 0.107D+00 0.286D+00 Coeff: 0.597D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=5.10D-06 DE=-3.30D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91827753301 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91827753301 IErMin= 8 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.338D-02-0.301D-02 0.285D-02 0.421D-01 0.136D+00 Coeff-Com: 0.342D+00 0.484D+00 Coeff: 0.279D-03-0.338D-02-0.301D-02 0.285D-02 0.421D-01 0.136D+00 Coeff: 0.342D+00 0.484D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=1.53D-06 DE=-3.09D-10 OVMax= 5.60D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91827753306 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91827753306 IErMin= 9 ErrMin= 7.35D-08 ErrMax= 7.35D-08 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-04-0.969D-03-0.125D-02-0.686D-03 0.888D-02 0.355D-01 Coeff-Com: 0.106D+00 0.261D+00 0.592D+00 Coeff: 0.848D-04-0.969D-03-0.125D-02-0.686D-03 0.888D-02 0.355D-01 Coeff: 0.106D+00 0.261D+00 0.592D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=6.05D-07 DE=-4.68D-11 OVMax= 2.75D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91827753305 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91827753306 IErMin=10 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-06 0.428D-04-0.176D-03-0.757D-03-0.177D-02-0.349D-02 Coeff-Com: -0.321D-02 0.502D-01 0.296D+00 0.663D+00 Coeff: -0.465D-06 0.428D-04-0.176D-03-0.757D-03-0.177D-02-0.349D-02 Coeff: -0.321D-02 0.502D-01 0.296D+00 0.663D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.22D-07 DE= 4.09D-12 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91827753310 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91827753310 IErMin=11 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 5.93D-14 BMatP= 2.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.168D-03 0.665D-04-0.405D-03-0.242D-02-0.747D-02 Coeff-Com: -0.175D-01-0.636D-02 0.932D-01 0.401D+00 0.540D+00 Coeff: -0.127D-04 0.168D-03 0.665D-04-0.405D-03-0.242D-02-0.747D-02 Coeff: -0.175D-01-0.636D-02 0.932D-01 0.401D+00 0.540D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=1.35D-07 DE=-4.18D-11 OVMax= 7.53D-07 SCF Done: E(RB+HF-LYP) = -1268.91827753 A.U. after 11 cycles Convg = 0.4652D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244869402514D+02 PE=-6.277781556021D+03 EE= 2.640100741926D+03 Leave Link 502 at Wed Jul 16 03:58:47 2008, MaxMem= 1009254400 cpu: 465.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4464 LenP2D= 18418. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:59:06 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:59:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:00:21 2008, MaxMem= 1009254400 cpu: 211.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.28045740D+00-3.58597591D-01 7.31574151D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057802 0.000038691 0.000054235 2 6 -0.000120408 -0.000039059 -0.000038873 3 6 -0.000070431 0.000079280 0.000116828 4 6 0.000111172 -0.000032721 -0.000213952 5 6 0.000264344 0.000016074 0.000159657 6 7 -0.000191287 -0.000038367 -0.000415918 7 1 0.000001138 -0.000022229 0.000017114 8 1 -0.000083039 -0.000027416 -0.000000637 9 1 -0.000015719 0.000025330 0.000004894 10 1 -0.000005575 -0.000038301 0.000070956 11 1 -0.000041727 0.000010706 -0.000029691 12 47 0.000158668 -0.000033477 0.000223756 13 47 -0.000215229 0.000033009 -0.000055656 14 47 -0.000118108 -0.000038471 -0.000209771 15 47 -0.000030185 0.000273146 0.000487650 16 47 0.000463568 -0.000112230 0.000006036 17 47 -0.000342892 0.000176279 0.000162633 18 47 0.000177908 -0.000270244 -0.000339262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487650 RMS 0.000169790 Leave Link 716 at Wed Jul 16 04:00:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463674 RMS 0.000122592 Search for a local minimum. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 Trust test= 1.39D+00 RLast= 2.80D-01 DXMaxT set to 6.34D-01 Eigenvalues --- 0.00001 0.00212 0.00268 0.00415 0.00707 Eigenvalues --- 0.01137 0.01184 0.01893 0.01955 0.02003 Eigenvalues --- 0.02012 0.02035 0.02091 0.02133 0.02239 Eigenvalues --- 0.02714 0.03650 0.04120 0.05246 0.06744 Eigenvalues --- 0.07230 0.08255 0.08900 0.09291 0.10579 Eigenvalues --- 0.11713 0.15999 0.16031 0.16107 0.16248 Eigenvalues --- 0.16559 0.21071 0.22039 0.23648 0.23899 Eigenvalues --- 0.24803 0.27041 0.34968 0.34999 0.35320 Eigenvalues --- 0.35512 0.36413 0.41598 0.42522 0.45615 Eigenvalues --- 0.46707 0.53749 0.675981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72124249D-05. Quartic linear search produced a step of 0.70752. Iteration 1 RMS(Cart)= 0.01653879 RMS(Int)= 0.00330623 Iteration 2 RMS(Cart)= 0.00047717 RMS(Int)= 0.00015954 Iteration 3 RMS(Cart)= 0.00001970 RMS(Int)= 0.00015951 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00004 -0.00061 -0.00005 -0.00066 2.65310 R2 2.57295 0.00011 -0.00103 0.00003 -0.00100 2.57195 R3 2.05169 0.00007 -0.00026 -0.00010 -0.00036 2.05133 R4 2.66317 0.00009 -0.00041 -0.00031 -0.00072 2.66245 R5 2.05237 0.00001 -0.00091 -0.00001 -0.00093 2.05144 R6 2.65695 0.00015 -0.00122 0.00043 -0.00079 2.65616 R7 2.05485 0.00001 -0.00042 -0.00008 -0.00050 2.05435 R8 2.65655 -0.00006 -0.00074 -0.00018 -0.00092 2.65563 R9 2.05245 0.00003 -0.00038 -0.00012 -0.00049 2.05196 R10 2.57010 0.00020 -0.00022 0.00024 0.00002 2.57012 R11 2.05317 -0.00002 -0.00079 -0.00017 -0.00096 2.05222 R12 4.30436 -0.00025 -0.00089 -0.00276 -0.00365 4.30072 R13 5.49342 0.00016 0.00248 0.00432 0.00673 5.50015 R14 4.99709 -0.00003 0.00073 -0.00198 -0.00136 4.99572 R15 5.57247 0.00001 -0.00024 -0.00016 -0.00031 5.57216 R16 5.46004 0.00008 0.00712 -0.01052 -0.00331 5.45673 R17 5.26747 0.00028 0.00145 0.00484 0.00628 5.27375 R18 5.35965 0.00042 -0.00036 0.00335 0.00292 5.36257 R19 5.65945 -0.00016 -0.00278 -0.00501 -0.00783 5.65162 R20 5.17221 -0.00007 -0.00363 -0.00100 -0.00451 5.16770 R21 5.11757 -0.00044 -0.00388 -0.00660 -0.01048 5.10709 A1 2.13021 0.00001 -0.00027 0.00053 0.00026 2.13047 A2 2.12862 -0.00006 0.00047 -0.00070 -0.00023 2.12840 A3 2.02433 0.00005 -0.00020 0.00017 -0.00003 2.02430 A4 2.07557 -0.00002 0.00046 -0.00032 0.00014 2.07571 A5 2.08837 0.00002 -0.00019 0.00016 -0.00003 2.08833 A6 2.11924 0.00000 -0.00027 0.00016 -0.00011 2.11913 A7 2.07530 0.00000 -0.00014 -0.00009 -0.00023 2.07507 A8 2.10355 0.00000 0.00046 -0.00012 0.00034 2.10389 A9 2.10433 -0.00001 -0.00031 0.00020 -0.00011 2.10423 A10 2.07653 0.00003 -0.00029 0.00042 0.00013 2.07666 A11 2.13389 -0.00007 -0.00056 0.00020 -0.00036 2.13352 A12 2.07276 0.00004 0.00086 -0.00062 0.00023 2.07300 A13 2.13004 -0.00003 0.00057 -0.00040 0.00017 2.13021 A14 2.10470 0.00006 0.00007 0.00010 0.00017 2.10487 A15 2.04843 -0.00003 -0.00064 0.00029 -0.00035 2.04808 A16 2.07869 0.00000 -0.00032 -0.00015 -0.00047 2.07822 A17 2.09710 0.00018 -0.00056 0.00268 0.00212 2.09923 A18 2.10737 -0.00018 0.00088 -0.00253 -0.00165 2.10573 A19 2.03013 -0.00003 -0.00274 0.00196 -0.00046 2.02967 A20 3.12125 -0.00003 -0.00135 -0.00080 -0.00252 3.11873 A21 2.12367 -0.00003 0.00150 -0.00041 0.00074 2.12441 A22 2.12638 0.00007 0.00177 -0.00141 0.00035 2.12673 A23 2.24621 0.00000 -0.00045 0.00215 0.00168 2.24789 A24 2.67079 0.00017 0.00199 0.01345 0.01540 2.68618 A25 1.84181 0.00018 0.00030 0.00323 0.00353 1.84534 A26 2.57208 -0.00013 -0.00030 -0.00339 -0.00388 2.56819 A27 2.72614 0.00014 0.00040 0.00092 0.00126 2.72740 A28 2.37020 0.00037 0.00126 0.00187 0.00306 2.37327 A29 2.88023 -0.00046 -0.00197 -0.00232 -0.00436 2.87587 D1 0.00670 -0.00002 -0.00063 -0.00043 -0.00106 0.00564 D2 -3.13938 -0.00001 -0.00030 -0.00049 -0.00079 -3.14017 D3 -3.12748 -0.00002 -0.00062 -0.00086 -0.00147 -3.12895 D4 0.00963 -0.00001 -0.00029 -0.00091 -0.00120 0.00843 D5 -0.00551 0.00002 -0.00006 0.00047 0.00041 -0.00510 D6 -3.14002 0.00000 -0.00176 0.00015 -0.00161 3.14155 D7 3.12909 0.00001 -0.00006 0.00086 0.00080 3.12988 D8 -0.00543 0.00000 -0.00177 0.00055 -0.00122 -0.00665 D9 -0.00118 0.00000 0.00044 0.00040 0.00084 -0.00034 D10 3.13721 0.00002 0.00080 0.00005 0.00084 3.13806 D11 -3.13821 -0.00001 0.00011 0.00046 0.00057 -3.13764 D12 0.00018 0.00002 0.00047 0.00010 0.00057 0.00075 D13 -0.00513 0.00002 0.00040 -0.00042 -0.00003 -0.00515 D14 3.13398 0.00003 0.00024 -0.00008 0.00016 3.13414 D15 3.13967 0.00000 0.00003 -0.00006 -0.00003 3.13963 D16 -0.00441 0.00000 -0.00013 0.00028 0.00015 -0.00426 D17 0.00654 -0.00002 -0.00111 0.00047 -0.00065 0.00589 D18 -3.14032 -0.00002 -0.00130 -0.00095 -0.00226 3.14061 D19 -3.13266 -0.00003 -0.00096 0.00014 -0.00082 -3.13348 D20 0.00367 -0.00002 -0.00115 -0.00128 -0.00243 0.00124 D21 -0.00122 0.00000 0.00094 -0.00048 0.00046 -0.00076 D22 3.13325 0.00003 0.00265 -0.00015 0.00250 3.13575 D23 -3.13771 0.00000 0.00112 0.00089 0.00202 -3.13569 D24 -0.00324 0.00002 0.00283 0.00123 0.00406 0.00082 D25 0.20349 -0.00001 -0.00567 -0.00178 -0.00716 0.19632 D26 0.23492 0.00001 0.13949 0.04655 0.18602 0.42094 D27 -2.85632 -0.00007 -0.01249 -0.00348 -0.01624 -2.87256 D28 -2.93091 -0.00003 -0.00740 -0.00211 -0.00922 -2.94013 D29 -2.89948 -0.00001 0.13776 0.04622 0.18397 -2.71551 D30 0.29247 -0.00009 -0.01421 -0.00381 -0.01830 0.27417 D31 0.48002 0.00011 -0.00047 -0.01600 -0.01638 0.46364 D32 -0.26275 0.00002 0.00333 -0.00123 0.00297 -0.25978 D33 -2.57528 0.00005 -0.00742 -0.01795 -0.02593 -2.60121 D34 2.96514 -0.00004 -0.00363 -0.00319 -0.00657 2.95857 D35 2.64842 0.00021 0.00921 0.02768 0.03653 2.68495 D36 -0.75857 -0.00009 0.00436 -0.00746 -0.00352 -0.76209 D37 -0.34907 -0.00016 0.00505 0.00357 0.00859 -0.34048 D38 0.20205 -0.00002 0.00518 0.00993 0.01514 0.21719 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.078773 0.001800 NO RMS Displacement 0.016474 0.001200 NO Predicted change in Energy=-1.238642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:00:43 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923320 0.340808 -0.328632 2 6 0 0.711939 0.564930 1.041110 3 6 0 1.812219 0.900725 1.854527 4 6 0 3.085526 0.999832 1.267573 5 6 0 3.221488 0.754897 -0.109521 6 7 0 2.158251 0.431469 -0.893518 7 1 0 1.677954 1.083046 2.917802 8 1 0 0.109478 0.090858 -1.002082 9 1 0 -0.289853 0.480853 1.450766 10 1 0 3.969260 1.261588 1.841656 11 1 0 4.192753 0.825030 -0.590240 12 47 0 2.431336 0.055566 -3.121427 13 47 0 -0.002545 -0.107385 -4.709194 14 47 0 2.690556 -0.366569 -5.718224 15 47 0 5.091747 -0.428089 -4.297388 16 47 0 7.794091 -1.290687 -4.219325 17 47 0 7.064657 0.423265 -2.217204 18 47 0 7.016549 2.000386 -0.023079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403962 0.000000 3 C 2.422774 1.408908 0.000000 4 C 2.767186 2.423704 1.405577 0.000000 5 C 2.345433 2.767287 2.421733 1.405300 0.000000 6 N 1.361018 2.419177 2.809215 2.419337 1.360048 7 H 3.414634 2.173384 1.087116 2.170584 3.413922 8 H 1.085518 2.182278 3.422780 3.851549 3.304879 9 H 2.158162 1.085576 2.181289 3.419954 3.852157 10 H 3.851718 3.425835 2.187056 1.085851 2.150114 11 H 3.315434 3.852924 3.413145 2.169788 1.085986 12 Ag 3.186718 4.532383 5.085048 4.536841 3.191392 13 Ag 4.499714 5.833395 6.884191 6.817907 5.682862 14 Ag 5.715872 7.104310 7.728134 7.129124 5.744312 15 Ag 5.806721 6.976272 7.096979 6.085448 4.736619 16 Ag 8.062676 9.015119 8.802088 7.584399 6.479475 17 Ag 6.425692 7.140988 6.662962 5.320675 4.395709 18 Ag 6.322578 6.552949 5.640896 4.256740 3.995147 6 7 8 9 10 6 N 0.000000 7 H 3.896331 0.000000 8 H 2.079730 4.337055 0.000000 9 H 3.389886 2.527270 2.515557 0.000000 10 H 3.383789 2.537725 4.935116 4.347688 0.000000 11 H 2.094294 4.324019 4.169144 4.937401 2.480856 12 Ag 2.275842 6.172162 3.143866 5.337667 5.334031 13 Ag 4.418007 7.900144 3.714099 6.194650 7.782221 14 Ag 4.919146 8.815196 5.395665 7.809954 7.838224 15 Ag 4.574994 8.123821 5.995945 7.926480 6.465512 16 Ag 6.766794 9.694344 8.444679 10.031871 7.607820 17 Ag 5.081833 7.471289 7.068347 8.218646 5.172873 18 Ag 5.179017 6.163674 7.232729 7.606886 3.648154 11 12 13 14 15 11 H 0.000000 12 Ag 3.178297 0.000000 13 Ag 5.952790 2.910556 0.000000 14 Ag 5.474735 2.643624 2.887579 0.000000 15 Ag 4.015152 2.948660 5.120962 2.790749 0.000000 16 Ag 5.533186 5.637102 7.901121 5.398774 2.837751 17 Ag 3.325095 4.735028 7.512453 5.658068 2.990709 18 Ag 3.110780 5.865685 8.698853 7.533349 5.279400 16 17 18 16 Ag 0.000000 17 Ag 2.734629 0.000000 18 Ag 5.389268 2.702555 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1380524 0.0738532 0.0501737 Leave Link 202 at Wed Jul 16 04:00:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1744.0951327979 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:01:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:01:21 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:01:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.7034658633 Leave Link 401 at Wed Jul 16 04:01:51 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91801175291 DIIS: error= 7.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91801175291 IErMin= 1 ErrMin= 7.53D-04 ErrMax= 7.53D-04 EMaxC= 1.00D-01 BMatC= 9.12D-05 BMatP= 9.12D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=3.95D-03 OVMax= 5.41D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91828720111 Delta-E= -0.000275448200 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91828720111 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 9.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.811D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.810D-01 0.108D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=7.50D-04 DE=-2.75D-04 OVMax= 1.50D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91829020013 Delta-E= -0.000002999020 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91829020013 IErMin= 3 ErrMin= 5.38D-05 ErrMax= 5.38D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.553D+00 0.498D+00 Coeff: -0.508D-01 0.553D+00 0.498D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=5.33D-04 DE=-3.00D-06 OVMax= 1.26D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91829228045 Delta-E= -0.000002080317 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91829228045 IErMin= 4 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.204D+00 0.323D+00 0.494D+00 Coeff: -0.210D-01 0.204D+00 0.323D+00 0.494D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.39D-04 DE=-2.08D-06 OVMax= 3.96D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91829267329 Delta-E= -0.000000392845 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91829267329 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.245D-01 0.119D+00 0.290D+00 0.570D+00 Coeff: -0.356D-02 0.245D-01 0.119D+00 0.290D+00 0.570D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=4.84D-05 DE=-3.93D-07 OVMax= 9.48D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91829271353 Delta-E= -0.000000040238 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91829271353 IErMin= 6 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04-0.619D-02 0.399D-01 0.119D+00 0.322D+00 0.526D+00 Coeff: -0.335D-04-0.619D-02 0.399D-01 0.119D+00 0.322D+00 0.526D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=2.01D-05 DE=-4.02D-08 OVMax= 3.70D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91829271733 Delta-E= -0.000000003805 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91829271733 IErMin= 7 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.880D-02 0.150D-02 0.173D-01 0.878D-01 0.307D+00 Coeff-Com: 0.594D+00 Coeff: 0.655D-03-0.880D-02 0.150D-02 0.173D-01 0.878D-01 0.307D+00 Coeff: 0.594D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.87D-06 DE=-3.80D-09 OVMax= 2.12D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91829271801 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91829271801 IErMin= 8 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 5.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.407D-02-0.240D-02-0.137D-02 0.162D-01 0.112D+00 Coeff-Com: 0.336D+00 0.544D+00 Coeff: 0.341D-03-0.407D-02-0.240D-02-0.137D-02 0.162D-01 0.112D+00 Coeff: 0.336D+00 0.544D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.54D-06 DE=-6.73D-10 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91829271816 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91829271816 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04-0.492D-03-0.608D-03-0.240D-02-0.368D-02 0.245D-02 Coeff-Com: 0.493D-01 0.266D+00 0.689D+00 Coeff: 0.512D-04-0.492D-03-0.608D-03-0.240D-02-0.368D-02 0.245D-02 Coeff: 0.493D-01 0.266D+00 0.689D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.62D-06 DE=-1.51D-10 OVMax= 5.95D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91829271819 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91829271819 IErMin=10 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 7.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.444D-03 0.160D-03-0.114D-02-0.494D-02-0.188D-01 Coeff-Com: -0.362D-01 0.518D-01 0.359D+00 0.649D+00 Coeff: -0.305D-04 0.444D-03 0.160D-03-0.114D-02-0.494D-02-0.188D-01 Coeff: -0.362D-01 0.518D-01 0.359D+00 0.649D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=4.52D-07 DE=-3.14D-11 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91829271818 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91829271819 IErMin=11 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.287D-03 0.169D-03-0.269D-03-0.218D-02-0.103D-01 Coeff-Com: -0.248D-01-0.856D-02 0.889D-01 0.296D+00 0.661D+00 Coeff: -0.218D-04 0.287D-03 0.169D-03-0.269D-03-0.218D-02-0.103D-01 Coeff: -0.248D-01-0.856D-02 0.889D-01 0.296D+00 0.661D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=1.51D-07 DE= 6.37D-12 OVMax= 9.95D-07 SCF Done: E(RB+HF-LYP) = -1268.91829272 A.U. after 11 cycles Convg = 0.6453D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244942339529D+02 PE=-6.277424049448D+03 EE= 2.639916389979D+03 Leave Link 502 at Wed Jul 16 04:04:01 2008, MaxMem= 1009254400 cpu: 465.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18416. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:04:20 2008, MaxMem= 1009254400 cpu: 33.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:04:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:05:34 2008, MaxMem= 1009254400 cpu: 212.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.29190089D+00-3.52409016D-01 7.32658137D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273713 -0.000035840 -0.000108099 2 6 -0.000147506 -0.000037431 0.000063169 3 6 -0.000161070 0.000086507 0.000232732 4 6 0.000326802 -0.000026149 -0.000060850 5 6 0.000217315 0.000047061 -0.000064085 6 7 0.000154334 -0.000059994 -0.000322113 7 1 -0.000050377 0.000014471 0.000185144 8 1 -0.000195770 -0.000035542 -0.000086600 9 1 -0.000329001 -0.000021655 0.000125187 10 1 0.000141451 0.000054313 0.000127297 11 1 0.000278192 -0.000002730 -0.000151382 12 47 0.000203112 -0.000008473 0.000018121 13 47 -0.000181056 0.000031029 -0.000031540 14 47 -0.000010373 -0.000081218 -0.000155651 15 47 -0.000191067 0.000289593 0.000345760 16 47 0.000443220 -0.000249946 -0.000123454 17 47 -0.000309238 0.000084458 -0.000018554 18 47 0.000084748 -0.000048454 0.000024919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443220 RMS 0.000171117 Leave Link 716 at Wed Jul 16 04:05:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000619779 RMS 0.000157135 Search for a local minimum. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 Trust test= 1.23D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00212 0.00257 0.00406 0.00636 Eigenvalues --- 0.01172 0.01180 0.01904 0.01956 0.01996 Eigenvalues --- 0.02013 0.02036 0.02090 0.02163 0.02292 Eigenvalues --- 0.02694 0.03649 0.03878 0.04663 0.06584 Eigenvalues --- 0.07272 0.08301 0.08974 0.09450 0.10728 Eigenvalues --- 0.11589 0.15973 0.16030 0.16112 0.16166 Eigenvalues --- 0.16428 0.20367 0.22045 0.23727 0.23832 Eigenvalues --- 0.24667 0.26801 0.34973 0.35000 0.35320 Eigenvalues --- 0.35514 0.36910 0.41581 0.42574 0.45693 Eigenvalues --- 0.47325 0.53820 0.842841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.63836514D-06. Quartic linear search produced a step of 0.29213. Iteration 1 RMS(Cart)= 0.01253582 RMS(Int)= 0.00344307 Iteration 2 RMS(Cart)= 0.00069378 RMS(Int)= 0.00012987 Iteration 3 RMS(Cart)= 0.00001832 RMS(Int)= 0.00012983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65310 0.00039 -0.00019 0.00047 0.00027 2.65338 R2 2.57195 0.00059 -0.00029 0.00046 0.00017 2.57212 R3 2.05133 0.00021 -0.00011 0.00035 0.00024 2.05157 R4 2.66245 0.00041 -0.00021 0.00055 0.00034 2.66279 R5 2.05144 0.00035 -0.00027 0.00044 0.00017 2.05161 R6 2.65616 0.00062 -0.00023 0.00056 0.00033 2.65649 R7 2.05435 0.00019 -0.00015 0.00028 0.00013 2.05448 R8 2.65563 0.00032 -0.00027 0.00022 -0.00005 2.65558 R9 2.05196 0.00020 -0.00014 0.00033 0.00019 2.05215 R10 2.57012 0.00039 0.00000 0.00047 0.00047 2.57059 R11 2.05222 0.00032 -0.00028 0.00040 0.00012 2.05234 R12 4.30072 -0.00004 -0.00107 -0.00017 -0.00124 4.29948 R13 5.50015 0.00012 0.00197 0.00410 0.00601 5.50616 R14 4.99572 0.00003 -0.00040 0.00016 -0.00031 4.99542 R15 5.57216 -0.00014 -0.00009 -0.00142 -0.00143 5.57073 R16 5.45673 0.00010 -0.00097 0.00524 0.00437 5.46111 R17 5.27375 0.00014 0.00183 0.00160 0.00338 5.27713 R18 5.36257 0.00037 0.00085 0.00647 0.00729 5.36986 R19 5.65162 -0.00018 -0.00229 -0.00305 -0.00536 5.64626 R20 5.16770 0.00016 -0.00132 -0.00075 -0.00200 5.16570 R21 5.10709 -0.00001 -0.00306 -0.00229 -0.00535 5.10174 A1 2.13047 -0.00003 0.00008 -0.00014 -0.00007 2.13040 A2 2.12840 -0.00005 -0.00007 -0.00005 -0.00012 2.12828 A3 2.02430 0.00008 -0.00001 0.00020 0.00019 2.02449 A4 2.07571 -0.00007 0.00004 -0.00012 -0.00008 2.07564 A5 2.08833 0.00003 -0.00001 0.00003 0.00002 2.08836 A6 2.11913 0.00003 -0.00003 0.00008 0.00005 2.11918 A7 2.07507 0.00006 -0.00007 0.00015 0.00008 2.07515 A8 2.10389 -0.00005 0.00010 -0.00001 0.00009 2.10398 A9 2.10423 -0.00001 -0.00003 -0.00014 -0.00017 2.10405 A10 2.07666 0.00002 0.00004 -0.00003 0.00001 2.07667 A11 2.13352 -0.00004 -0.00011 -0.00022 -0.00032 2.13320 A12 2.07300 0.00001 0.00007 0.00024 0.00031 2.07331 A13 2.13021 -0.00010 0.00005 -0.00013 -0.00008 2.13014 A14 2.10487 0.00007 0.00005 0.00001 0.00006 2.10493 A15 2.04808 0.00003 -0.00010 0.00012 0.00001 2.04810 A16 2.07822 0.00011 -0.00014 0.00027 0.00013 2.07835 A17 2.09923 0.00007 0.00062 -0.00035 0.00027 2.09949 A18 2.10573 -0.00019 -0.00048 0.00008 -0.00040 2.10532 A19 2.02967 0.00005 -0.00013 -0.00238 -0.00213 2.02754 A20 3.11873 0.00005 -0.00073 -0.00242 -0.00339 3.11534 A21 2.12441 -0.00010 0.00022 0.00144 0.00124 2.12566 A22 2.12673 0.00005 0.00010 0.00159 0.00166 2.12839 A23 2.24789 -0.00004 0.00049 0.00018 0.00063 2.24853 A24 2.68618 0.00006 0.00450 -0.00185 0.00265 2.68883 A25 1.84534 0.00003 0.00103 0.00025 0.00118 1.84652 A26 2.56819 -0.00007 -0.00113 0.00009 -0.00100 2.56720 A27 2.72740 0.00005 0.00037 0.00087 0.00109 2.72849 A28 2.37327 0.00019 0.00089 0.00114 0.00198 2.37525 A29 2.87587 -0.00027 -0.00127 -0.00348 -0.00481 2.87106 D1 0.00564 0.00000 -0.00031 0.00025 -0.00006 0.00558 D2 -3.14017 0.00000 -0.00023 -0.00003 -0.00026 -3.14043 D3 -3.12895 0.00001 -0.00043 0.00017 -0.00026 -3.12921 D4 0.00843 0.00000 -0.00035 -0.00012 -0.00047 0.00796 D5 -0.00510 0.00000 0.00012 -0.00043 -0.00031 -0.00541 D6 3.14155 0.00001 -0.00047 0.00102 0.00055 -3.14108 D7 3.12988 0.00000 0.00023 -0.00035 -0.00012 3.12976 D8 -0.00665 0.00000 -0.00036 0.00110 0.00074 -0.00591 D9 -0.00034 -0.00002 0.00025 -0.00041 -0.00016 -0.00050 D10 3.13806 0.00000 0.00025 -0.00002 0.00023 3.13829 D11 -3.13764 -0.00001 0.00017 -0.00012 0.00005 -3.13760 D12 0.00075 0.00001 0.00017 0.00027 0.00044 0.00119 D13 -0.00515 0.00002 -0.00001 0.00074 0.00073 -0.00443 D14 3.13414 0.00000 0.00005 -0.00034 -0.00029 3.13385 D15 3.13963 0.00000 -0.00001 0.00034 0.00034 3.13997 D16 -0.00426 -0.00001 0.00004 -0.00073 -0.00068 -0.00494 D17 0.00589 -0.00001 -0.00019 -0.00095 -0.00113 0.00476 D18 3.14061 0.00000 -0.00066 -0.00088 -0.00154 3.13907 D19 -3.13348 0.00000 -0.00024 0.00009 -0.00015 -3.13363 D20 0.00124 0.00001 -0.00071 0.00015 -0.00056 0.00068 D21 -0.00076 0.00000 0.00013 0.00078 0.00092 0.00016 D22 3.13575 0.00000 0.00073 -0.00067 0.00006 3.13581 D23 -3.13569 -0.00001 0.00059 0.00072 0.00131 -3.13438 D24 0.00082 -0.00001 0.00119 -0.00074 0.00045 0.00127 D25 0.19632 -0.00002 -0.00209 -0.00385 -0.00571 0.19061 D26 0.42094 0.00000 0.05434 0.11168 0.16600 0.58694 D27 -2.87256 -0.00004 -0.00474 -0.01383 -0.01878 -2.89134 D28 -2.94013 -0.00001 -0.00269 -0.00237 -0.00484 -2.94497 D29 -2.71551 0.00000 0.05374 0.11315 0.16687 -2.54864 D30 0.27417 -0.00004 -0.00535 -0.01236 -0.01791 0.25626 D31 0.46364 0.00007 -0.00479 0.00795 0.00334 0.46697 D32 -0.25978 0.00003 0.00087 0.00493 0.00651 -0.25326 D33 -2.60121 0.00004 -0.00758 -0.00243 -0.01033 -2.61154 D34 2.95857 0.00000 -0.00192 -0.00544 -0.00715 2.95142 D35 2.68495 0.00007 0.01067 0.00261 0.01316 2.69811 D36 -0.76209 0.00006 -0.00103 0.00949 0.00809 -0.75400 D37 -0.34048 0.00003 0.00251 0.00938 0.01189 -0.32859 D38 0.21719 0.00002 0.00442 0.00783 0.01225 0.22944 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.049756 0.001800 NO RMS Displacement 0.012556 0.001200 NO Predicted change in Energy=-5.743898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:05:56 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921328 0.347122 -0.329521 2 6 0 0.709552 0.577123 1.039334 3 6 0 1.811608 0.905293 1.853773 4 6 0 3.086988 0.990964 1.268790 5 6 0 3.223061 0.741529 -0.107458 6 7 0 2.158133 0.425030 -0.892419 7 1 0 1.677333 1.091721 2.916405 8 1 0 0.106292 0.102374 -1.003645 9 1 0 -0.293787 0.503513 1.447454 10 1 0 3.971893 1.246637 1.843996 11 1 0 4.195606 0.802717 -0.586956 12 47 0 2.432232 0.041524 -3.118238 13 47 0 -0.006523 -0.116642 -4.704840 14 47 0 2.688268 -0.376081 -5.715917 15 47 0 5.093522 -0.423324 -4.297894 16 47 0 7.806979 -1.264358 -4.230504 17 47 0 7.064347 0.436002 -2.223097 18 47 0 7.011896 1.989378 -0.015661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404106 0.000000 3 C 2.423000 1.409090 0.000000 4 C 2.767529 2.424070 1.405752 0.000000 5 C 2.345814 2.767650 2.421868 1.405273 0.000000 6 N 1.361106 2.419336 2.809324 2.419479 1.360297 7 H 3.414969 2.173663 1.087186 2.170695 3.414038 8 H 1.085646 2.182446 3.423101 3.852026 3.305438 9 H 2.158380 1.085665 2.181561 3.420404 3.852612 10 H 3.852175 3.426164 2.187109 1.085950 2.150362 11 H 3.315831 3.853347 3.413375 2.169853 1.086051 12 Ag 3.186403 4.532096 5.084502 4.536094 3.190644 13 Ag 4.496598 5.830060 6.882249 6.817687 5.683537 14 Ag 5.714750 7.103333 7.727268 7.128388 5.743681 15 Ag 5.809370 6.978975 7.097830 6.083943 4.734476 16 Ag 8.076307 9.029713 8.813075 7.589929 6.483471 17 Ag 6.428859 7.144704 6.665762 5.321715 4.395994 18 Ag 6.315895 6.544235 5.631431 4.248711 3.990091 6 7 8 9 10 6 N 0.000000 7 H 3.896510 0.000000 8 H 2.080031 4.337485 0.000000 9 H 3.390144 2.527671 2.515723 0.000000 10 H 3.384189 2.537531 4.935714 4.348046 0.000000 11 H 2.094577 4.324206 4.169724 4.937914 2.481258 12 Ag 2.275187 6.171686 3.144074 5.337617 5.333537 13 Ag 4.417431 7.898031 3.709385 6.190140 7.782903 14 Ag 4.918227 8.814388 5.394537 7.808984 7.837933 15 Ag 4.575311 8.124766 6.000075 7.930394 6.462943 16 Ag 6.775419 9.705770 8.460565 10.049228 7.610028 17 Ag 5.083480 7.474247 7.071981 8.223116 5.173167 18 Ag 5.174447 6.153077 7.226636 7.597467 3.640276 11 12 13 14 15 11 H 0.000000 12 Ag 3.177466 0.000000 13 Ag 5.954836 2.913735 0.000000 14 Ag 5.474292 2.643461 2.889894 0.000000 15 Ag 4.010049 2.947904 5.125438 2.792538 0.000000 16 Ag 5.530846 5.641841 7.911577 5.403396 2.841606 17 Ag 3.322817 4.734277 7.514098 5.657680 2.987871 18 Ag 3.109024 5.864592 8.699536 7.535388 5.276249 16 17 18 16 Ag 0.000000 17 Ag 2.733570 0.000000 18 Ag 5.383666 2.699723 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1381423 0.0738577 0.0501123 Leave Link 202 at Wed Jul 16 04:06:08 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1744.0172303501 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:06:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:06:35 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:06:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.8498625108 Leave Link 401 at Wed Jul 16 04:07:06 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91811798804 DIIS: error= 5.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91811798804 IErMin= 1 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 5.94D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=3.38D-03 OVMax= 4.51D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91829624014 Delta-E= -0.000178252098 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91829624014 IErMin= 2 ErrMin= 9.88D-05 ErrMax= 9.88D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 5.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.109D+01 Coeff: -0.886D-01 0.109D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=4.25D-04 DE=-1.78D-04 OVMax= 9.80D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91829877992 Delta-E= -0.000002539776 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91829877992 IErMin= 3 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.443D+00 0.600D+00 Coeff: -0.424D-01 0.443D+00 0.600D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=3.22D-04 DE=-2.54D-06 OVMax= 7.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91829932191 Delta-E= -0.000000541990 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91829932191 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.133D+00 0.370D+00 0.511D+00 Coeff: -0.144D-01 0.133D+00 0.370D+00 0.511D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.34D-04 DE=-5.42D-07 OVMax= 3.14D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91829949156 Delta-E= -0.000000169651 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91829949156 IErMin= 5 ErrMin= 8.68D-06 ErrMax= 8.68D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.182D-01 0.156D+00 0.315D+00 0.514D+00 Coeff: -0.287D-02 0.182D-01 0.156D+00 0.315D+00 0.514D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.01D-05 DE=-1.70D-07 OVMax= 9.82D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91829951282 Delta-E= -0.000000021261 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91829951282 IErMin= 6 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.685D-02 0.429D-01 0.117D+00 0.290D+00 0.556D+00 Coeff: 0.164D-03-0.685D-02 0.429D-01 0.117D+00 0.290D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=1.30D-05 DE=-2.13D-08 OVMax= 2.09D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91829951448 Delta-E= -0.000000001657 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91829951448 IErMin= 7 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.748D-02 0.164D-03 0.210D-01 0.939D-01 0.338D+00 Coeff-Com: 0.554D+00 Coeff: 0.572D-03-0.748D-02 0.164D-03 0.210D-01 0.939D-01 0.338D+00 Coeff: 0.554D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=4.51D-06 DE=-1.66D-09 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91829951482 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91829951482 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.360D-02-0.260D-02 0.351D-02 0.311D-01 0.148D+00 Coeff-Com: 0.320D+00 0.504D+00 Coeff: 0.295D-03-0.360D-02-0.260D-02 0.351D-02 0.311D-01 0.148D+00 Coeff: 0.320D+00 0.504D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=2.33D-06 DE=-3.44D-10 OVMax= 7.31D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91829951483 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91829951483 IErMin= 9 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-04-0.823D-03-0.112D-02-0.103D-02 0.353D-02 0.275D-01 Coeff-Com: 0.871D-01 0.286D+00 0.599D+00 Coeff: 0.732D-04-0.823D-03-0.112D-02-0.103D-02 0.353D-02 0.275D-01 Coeff: 0.871D-01 0.286D+00 0.599D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=8.28D-07 DE=-1.55D-11 OVMax= 3.29D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91829951486 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91829951486 IErMin=10 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 2.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.193D-03-0.527D-04-0.109D-02-0.338D-02-0.115D-01 Coeff-Com: -0.115D-01 0.539D-01 0.263D+00 0.711D+00 Coeff: -0.124D-04 0.193D-03-0.527D-04-0.109D-02-0.338D-02-0.115D-01 Coeff: -0.115D-01 0.539D-01 0.263D+00 0.711D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=3.03D-07 DE=-2.05D-11 OVMax= 1.81D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91829951487 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91829951487 IErMin=11 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.225D-03 0.122D-03-0.526D-03-0.256D-02-0.107D-01 Coeff-Com: -0.184D-01-0.959D-02 0.617D-01 0.404D+00 0.576D+00 Coeff: -0.170D-04 0.225D-03 0.122D-03-0.526D-03-0.256D-02-0.107D-01 Coeff: -0.184D-01-0.959D-02 0.617D-01 0.404D+00 0.576D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=1.21D-07 DE=-1.91D-11 OVMax= 7.45D-07 SCF Done: E(RB+HF-LYP) = -1268.91829951 A.U. after 11 cycles Convg = 0.4663D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244917719352D+02 PE=-6.277266765441D+03 EE= 2.639839463641D+03 Leave Link 502 at Wed Jul 16 04:09:14 2008, MaxMem= 1009254400 cpu: 466.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:09:33 2008, MaxMem= 1009254400 cpu: 33.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:09:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:10:48 2008, MaxMem= 1009254400 cpu: 212.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.29022877D+00-3.48011272D-01 7.32557492D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246742 -0.000044292 -0.000035043 2 6 -0.000037042 0.000027501 0.000071335 3 6 -0.000166443 -0.000009414 0.000135735 4 6 0.000202334 0.000046474 0.000025897 5 6 0.000084838 -0.000069485 -0.000138128 6 7 0.000202515 -0.000020459 -0.000149505 7 1 -0.000060355 0.000013121 0.000135727 8 1 -0.000109380 -0.000018771 -0.000055297 9 1 -0.000267731 -0.000016792 0.000104323 10 1 0.000102770 0.000052617 0.000058969 11 1 0.000210688 -0.000007198 -0.000141541 12 47 0.000174346 0.000074643 -0.000099790 13 47 -0.000006647 -0.000004789 -0.000028235 14 47 -0.000044534 -0.000061801 -0.000079798 15 47 -0.000156658 0.000195189 0.000285090 16 47 0.000306720 -0.000238032 -0.000211998 17 47 -0.000294403 -0.000028718 -0.000089498 18 47 0.000105725 0.000110207 0.000211756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306720 RMS 0.000137446 Leave Link 716 at Wed Jul 16 04:10:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000478026 RMS 0.000123981 Search for a local minimum. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 28 29 30 Trust test= 1.18D+00 RLast= 2.39D-01 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00181 0.00252 0.00385 0.00806 Eigenvalues --- 0.01165 0.01197 0.01896 0.01936 0.01972 Eigenvalues --- 0.02018 0.02036 0.02097 0.02156 0.02263 Eigenvalues --- 0.02661 0.03128 0.03917 0.04419 0.06483 Eigenvalues --- 0.07381 0.08477 0.08959 0.09571 0.11132 Eigenvalues --- 0.11849 0.15797 0.16029 0.16045 0.16119 Eigenvalues --- 0.16447 0.19237 0.22045 0.23663 0.23754 Eigenvalues --- 0.24513 0.26624 0.34977 0.35001 0.35322 Eigenvalues --- 0.35512 0.36816 0.41586 0.42522 0.45705 Eigenvalues --- 0.47292 0.54315 0.735421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75535968D-06. Quartic linear search produced a step of 0.25890. Iteration 1 RMS(Cart)= 0.00998808 RMS(Int)= 0.00045808 Iteration 2 RMS(Cart)= 0.00008729 RMS(Int)= 0.00005099 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00005099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65338 0.00028 0.00007 0.00018 0.00025 2.65363 R2 2.57212 0.00048 0.00004 0.00013 0.00017 2.57229 R3 2.05157 0.00012 0.00006 0.00003 0.00009 2.05167 R4 2.66279 0.00022 0.00009 -0.00001 0.00008 2.66288 R5 2.05161 0.00029 0.00004 0.00021 0.00025 2.05186 R6 2.65649 0.00047 0.00009 0.00022 0.00030 2.65679 R7 2.05448 0.00014 0.00003 0.00010 0.00013 2.05461 R8 2.65558 0.00030 -0.00001 0.00016 0.00014 2.65573 R9 2.05215 0.00013 0.00005 0.00010 0.00014 2.05229 R10 2.57059 0.00014 0.00012 0.00010 0.00022 2.57081 R11 2.05234 0.00025 0.00003 0.00019 0.00022 2.05256 R12 4.29948 0.00003 -0.00032 -0.00052 -0.00084 4.29864 R13 5.50616 0.00004 0.00156 0.00368 0.00521 5.51137 R14 4.99542 0.00002 -0.00008 -0.00107 -0.00119 4.99423 R15 5.57073 -0.00011 -0.00037 -0.00155 -0.00189 5.56884 R16 5.46111 -0.00002 0.00113 -0.00218 -0.00101 5.46009 R17 5.27713 0.00005 0.00088 0.00295 0.00381 5.28094 R18 5.36986 0.00021 0.00189 0.00310 0.00496 5.37481 R19 5.64626 -0.00010 -0.00139 -0.00412 -0.00553 5.64073 R20 5.16570 0.00023 -0.00052 0.00160 0.00113 5.16683 R21 5.10174 0.00023 -0.00139 -0.00156 -0.00295 5.09879 A1 2.13040 0.00000 -0.00002 0.00010 0.00008 2.13049 A2 2.12828 -0.00003 -0.00003 -0.00011 -0.00014 2.12814 A3 2.02449 0.00003 0.00005 0.00001 0.00005 2.02454 A4 2.07564 -0.00006 -0.00002 -0.00003 -0.00005 2.07559 A5 2.08836 0.00003 0.00001 0.00001 0.00002 2.08837 A6 2.11918 0.00002 0.00001 0.00002 0.00003 2.11922 A7 2.07515 0.00004 0.00002 -0.00003 -0.00001 2.07514 A8 2.10398 -0.00006 0.00002 -0.00003 -0.00001 2.10397 A9 2.10405 0.00002 -0.00004 0.00007 0.00002 2.10407 A10 2.07667 0.00003 0.00000 0.00006 0.00006 2.07673 A11 2.13320 0.00000 -0.00008 0.00003 -0.00005 2.13315 A12 2.07331 -0.00002 0.00008 -0.00009 -0.00001 2.07330 A13 2.13014 -0.00008 -0.00002 -0.00003 -0.00005 2.13009 A14 2.10493 0.00008 0.00002 0.00017 0.00019 2.10512 A15 2.04810 0.00000 0.00000 -0.00015 -0.00015 2.04795 A16 2.07835 0.00007 0.00003 -0.00007 -0.00003 2.07832 A17 2.09949 0.00007 0.00007 0.00132 0.00139 2.10088 A18 2.10532 -0.00014 -0.00010 -0.00126 -0.00136 2.10396 A19 2.02754 0.00002 -0.00055 0.00028 -0.00014 2.02740 A20 3.11534 0.00001 -0.00088 -0.00072 -0.00166 3.11368 A21 2.12566 -0.00003 0.00032 -0.00032 -0.00014 2.12552 A22 2.12839 0.00001 0.00043 -0.00003 0.00040 2.12879 A23 2.24853 -0.00002 0.00016 0.00047 0.00063 2.24916 A24 2.68883 0.00014 0.00069 0.00913 0.00980 2.69863 A25 1.84652 0.00006 0.00031 0.00154 0.00189 1.84841 A26 2.56720 -0.00013 -0.00026 -0.00359 -0.00391 2.56328 A27 2.72849 0.00008 0.00028 0.00184 0.00215 2.73063 A28 2.37525 0.00027 0.00051 0.00266 0.00314 2.37839 A29 2.87106 -0.00029 -0.00124 -0.00308 -0.00436 2.86670 D1 0.00558 0.00000 -0.00001 -0.00021 -0.00023 0.00535 D2 -3.14043 0.00000 -0.00007 -0.00016 -0.00023 -3.14066 D3 -3.12921 0.00001 -0.00007 -0.00005 -0.00012 -3.12933 D4 0.00796 0.00000 -0.00012 0.00001 -0.00011 0.00785 D5 -0.00541 0.00001 -0.00008 0.00037 0.00029 -0.00512 D6 -3.14108 0.00002 0.00014 0.00155 0.00169 -3.13939 D7 3.12976 0.00000 -0.00003 0.00021 0.00018 3.12994 D8 -0.00591 0.00001 0.00019 0.00139 0.00158 -0.00433 D9 -0.00050 0.00000 -0.00004 0.00018 0.00014 -0.00036 D10 3.13829 -0.00001 0.00006 0.00004 0.00010 3.13839 D11 -3.13760 0.00000 0.00001 0.00013 0.00014 -3.13745 D12 0.00119 0.00000 0.00011 -0.00002 0.00010 0.00129 D13 -0.00443 -0.00001 0.00019 -0.00031 -0.00012 -0.00455 D14 3.13385 -0.00001 -0.00007 -0.00020 -0.00027 3.13357 D15 3.13997 -0.00001 0.00009 -0.00016 -0.00008 3.13989 D16 -0.00494 -0.00001 -0.00018 -0.00005 -0.00023 -0.00517 D17 0.00476 0.00002 -0.00029 0.00048 0.00018 0.00494 D18 3.13907 0.00000 -0.00040 -0.00007 -0.00047 3.13860 D19 -3.13363 0.00003 -0.00004 0.00037 0.00033 -3.13330 D20 0.00068 0.00000 -0.00014 -0.00018 -0.00032 0.00036 D21 0.00016 -0.00002 0.00024 -0.00050 -0.00026 -0.00011 D22 3.13581 -0.00003 0.00001 -0.00168 -0.00166 3.13415 D23 -3.13438 0.00000 0.00034 0.00003 0.00037 -3.13401 D24 0.00127 -0.00001 0.00012 -0.00115 -0.00103 0.00024 D25 0.19061 -0.00002 -0.00148 -0.00514 -0.00653 0.18408 D26 0.58694 -0.00001 0.04298 0.00203 0.04500 0.63193 D27 -2.89134 0.00001 -0.00486 -0.00385 -0.00879 -2.90014 D28 -2.94497 -0.00001 -0.00125 -0.00394 -0.00511 -2.95008 D29 -2.54864 0.00000 0.04320 0.00322 0.04642 -2.50223 D30 0.25626 0.00002 -0.00464 -0.00266 -0.00737 0.24889 D31 0.46697 0.00005 0.00086 -0.00973 -0.00887 0.45810 D32 -0.25326 0.00004 0.00169 0.00197 0.00391 -0.24936 D33 -2.61154 0.00008 -0.00267 -0.00838 -0.01125 -2.62278 D34 2.95142 0.00007 -0.00185 0.00332 0.00153 2.95294 D35 2.69811 0.00012 0.00341 0.01502 0.01827 2.71638 D36 -0.75400 -0.00002 0.00210 -0.00055 0.00144 -0.75256 D37 -0.32859 -0.00003 0.00308 0.00257 0.00563 -0.32296 D38 0.22944 -0.00002 0.00317 0.00151 0.00469 0.23413 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.051184 0.001800 NO RMS Displacement 0.010002 0.001200 NO Predicted change in Energy=-3.634871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:11:10 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918782 0.350577 -0.329100 2 6 0 0.707486 0.584945 1.039224 3 6 0 1.810817 0.909823 1.853332 4 6 0 3.086938 0.988119 1.268544 5 6 0 3.222424 0.734691 -0.107110 6 7 0 2.156197 0.421426 -0.891812 7 1 0 1.677014 1.099409 2.915535 8 1 0 0.102762 0.107986 -1.002893 9 1 0 -0.296491 0.517128 1.447133 10 1 0 3.972832 1.241222 1.843508 11 1 0 4.195395 0.790563 -0.586660 12 47 0 2.431845 0.034958 -3.116470 13 47 0 -0.008454 -0.129054 -4.705171 14 47 0 2.687381 -0.381025 -5.713819 15 47 0 5.094175 -0.422294 -4.294253 16 47 0 7.818761 -1.237272 -4.248677 17 47 0 7.063793 0.435297 -2.221805 18 47 0 7.017070 1.974023 -0.005903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.423115 1.409133 0.000000 4 C 2.767638 2.424238 1.405913 0.000000 5 C 2.345972 2.767927 2.422115 1.405349 0.000000 6 N 1.361198 2.419587 2.809561 2.419619 1.360416 7 H 3.415160 2.173753 1.087255 2.170910 3.414337 8 H 1.085696 2.182526 3.423216 3.852189 3.305673 9 H 2.158618 1.085798 2.181731 3.420719 3.853020 10 H 3.852362 3.426377 2.187289 1.086026 2.150488 11 H 3.316039 3.853737 3.413795 2.170135 1.086168 12 Ag 3.187225 4.532736 5.084289 4.534976 3.189183 13 Ag 4.498868 5.832704 6.884981 6.820175 5.685665 14 Ag 5.714751 7.103286 7.726346 7.126541 5.741626 15 Ag 5.809791 6.978793 7.095617 6.079718 4.730141 16 Ag 8.092840 9.047243 8.828359 7.601463 6.493653 17 Ag 6.430448 7.145582 6.665259 5.320106 4.395189 18 Ag 6.318951 6.544668 5.629773 4.247606 3.993185 6 7 8 9 10 6 N 0.000000 7 H 3.896815 0.000000 8 H 2.080187 4.337657 0.000000 9 H 3.390501 2.527841 2.515835 0.000000 10 H 3.384406 2.537742 4.935956 4.348396 0.000000 11 H 2.094685 4.324696 4.169988 4.938432 2.481600 12 Ag 2.274740 6.171541 3.145976 5.338799 5.332081 13 Ag 4.419327 7.900955 3.711525 6.192848 7.785466 14 Ag 4.917096 8.813528 5.395573 7.809571 7.835640 15 Ag 4.573859 8.122414 6.002370 7.931286 6.457306 16 Ag 6.788553 9.721475 8.478294 10.068638 7.618977 17 Ag 5.084640 7.473332 7.074519 8.224450 5.170137 18 Ag 5.179138 6.149467 7.230749 7.597501 3.636578 11 12 13 14 15 11 H 0.000000 12 Ag 3.175057 0.000000 13 Ag 5.956524 2.916493 0.000000 14 Ag 5.471241 2.642832 2.889357 0.000000 15 Ag 4.003133 2.946906 5.127540 2.794553 0.000000 16 Ag 5.536359 5.649719 7.918449 5.404708 2.844229 17 Ag 3.320786 4.734515 7.516799 5.658049 2.984945 18 Ag 3.114435 5.870254 8.709996 7.541403 5.275396 16 17 18 16 Ag 0.000000 17 Ag 2.734168 0.000000 18 Ag 5.381101 2.698163 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1382472 0.0738087 0.0500168 Leave Link 202 at Wed Jul 16 04:11:21 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.7106878357 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:11:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18409. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:11:48 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:11:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.2072622610 Leave Link 401 at Wed Jul 16 04:12:19 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91823215529 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91823215529 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=1.82D-03 OVMax= 3.11D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91830331838 Delta-E= -0.000071163094 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91830331838 IErMin= 2 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-01 0.108D+01 Coeff: -0.798D-01 0.108D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.69D-04 DE=-7.12D-05 OVMax= 6.18D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91830410035 Delta-E= -0.000000781971 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91830410035 IErMin= 3 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 3.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.575D+00 0.474D+00 Coeff: -0.497D-01 0.575D+00 0.474D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=1.74D-04 DE=-7.82D-07 OVMax= 6.25D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91830458525 Delta-E= -0.000000484894 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91830458525 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.159D+00 0.336D+00 0.521D+00 Coeff: -0.162D-01 0.159D+00 0.336D+00 0.521D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=7.76D-05 DE=-4.85D-07 OVMax= 1.62D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91830470394 Delta-E= -0.000000118694 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91830470394 IErMin= 5 ErrMin= 5.46D-06 ErrMax= 5.46D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.171D-01 0.144D+00 0.278D+00 0.564D+00 Coeff: -0.290D-02 0.171D-01 0.144D+00 0.278D+00 0.564D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=2.38D-05 DE=-1.19D-07 OVMax= 4.77D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91830471269 Delta-E= -0.000000008746 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91830471269 IErMin= 6 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.113D-01 0.521D-01 0.112D+00 0.331D+00 0.516D+00 Coeff: 0.333D-03-0.113D-01 0.521D-01 0.112D+00 0.331D+00 0.516D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=9.53D-06 DE=-8.75D-09 OVMax= 2.42D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91830471385 Delta-E= -0.000000001165 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91830471385 IErMin= 7 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 9.78D-11 BMatP= 9.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.103D-01 0.526D-02 0.162D-01 0.865D-01 0.268D+00 Coeff-Com: 0.633D+00 Coeff: 0.741D-03-0.103D-01 0.526D-02 0.162D-01 0.865D-01 0.268D+00 Coeff: 0.633D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=3.32D-06 DE=-1.16D-09 OVMax= 1.36D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91830471402 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91830471402 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 9.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.379D-02-0.767D-03-0.126D-02 0.863D-02 0.791D-01 Coeff-Com: 0.336D+00 0.582D+00 Coeff: 0.307D-03-0.379D-02-0.767D-03-0.126D-02 0.863D-02 0.791D-01 Coeff: 0.336D+00 0.582D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=1.84D-06 DE=-1.67D-10 OVMax= 8.28D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91830471403 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91830471403 IErMin= 9 ErrMin= 9.42D-08 ErrMax= 9.42D-08 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04 0.133D-04-0.321D-03-0.266D-02-0.118D-01-0.112D-01 Coeff-Com: 0.367D-01 0.331D+00 0.658D+00 Coeff: 0.133D-04 0.133D-04-0.321D-03-0.266D-02-0.118D-01-0.112D-01 Coeff: 0.367D-01 0.331D+00 0.658D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=8.31D-07 DE=-1.05D-11 OVMax= 3.77D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91830471401 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91830471403 IErMin=10 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 3.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.565D-03 0.141D-04-0.115D-02-0.811D-02-0.187D-01 Coeff-Com: -0.361D-01 0.747D-01 0.285D+00 0.704D+00 Coeff: -0.368D-04 0.565D-03 0.141D-04-0.115D-02-0.811D-02-0.187D-01 Coeff: -0.361D-01 0.747D-01 0.285D+00 0.704D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.38D-07 DE= 1.55D-11 OVMax= 1.55D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91830471403 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1268.91830471403 IErMin=11 ErrMin= 6.67D-09 ErrMax= 6.67D-09 EMaxC= 1.00D-01 BMatC= 3.46D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.293D-03 0.707D-04-0.291D-03-0.307D-02-0.882D-02 Coeff-Com: -0.230D-01 0.574D-03 0.646D-01 0.359D+00 0.611D+00 Coeff: -0.207D-04 0.293D-03 0.707D-04-0.291D-03-0.307D-02-0.882D-02 Coeff: -0.230D-01 0.574D-03 0.646D-01 0.359D+00 0.611D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=6.88D-08 DE=-1.23D-11 OVMax= 4.70D-07 SCF Done: E(RB+HF-LYP) = -1268.91830471 A.U. after 11 cycles Convg = 0.3475D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244896256041D+02 PE=-6.276650086003D+03 EE= 2.639531467849D+03 Leave Link 502 at Wed Jul 16 04:14:27 2008, MaxMem= 1009254400 cpu: 464.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18409. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:14:46 2008, MaxMem= 1009254400 cpu: 33.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:14:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:16:01 2008, MaxMem= 1009254400 cpu: 213.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.29635211D+00-3.35436354D-01 7.32485090D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230348 -0.000015884 -0.000016195 2 6 -0.000033784 0.000009092 0.000030848 3 6 -0.000101314 -0.000005352 0.000078355 4 6 0.000153519 0.000019608 0.000041566 5 6 0.000047940 -0.000024866 -0.000129360 6 7 0.000183816 -0.000021009 -0.000006063 7 1 -0.000047479 0.000012701 0.000086935 8 1 -0.000071374 -0.000013685 -0.000043463 9 1 -0.000180970 -0.000015542 0.000067715 10 1 0.000068363 0.000039836 0.000028127 11 1 0.000158208 -0.000010278 -0.000073073 12 47 0.000162633 0.000058899 -0.000117423 13 47 0.000051194 0.000004673 -0.000015101 14 47 -0.000010049 -0.000088971 -0.000063964 15 47 -0.000158739 0.000187276 0.000192837 16 47 0.000183861 -0.000201816 -0.000176001 17 47 -0.000226695 -0.000101966 -0.000207373 18 47 0.000051218 0.000167283 0.000321634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321634 RMS 0.000117420 Leave Link 716 at Wed Jul 16 04:16:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358255 RMS 0.000094104 Search for a local minimum. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 28 29 30 31 Trust test= 1.43D+00 RLast= 7.26D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00193 0.00258 0.00362 0.00770 Eigenvalues --- 0.01117 0.01185 0.01776 0.01920 0.01966 Eigenvalues --- 0.02015 0.02036 0.02099 0.02160 0.02253 Eigenvalues --- 0.02588 0.02942 0.03942 0.04475 0.06654 Eigenvalues --- 0.07505 0.08405 0.09001 0.09637 0.10698 Eigenvalues --- 0.12586 0.15825 0.16029 0.16080 0.16132 Eigenvalues --- 0.16381 0.18877 0.22049 0.23298 0.23742 Eigenvalues --- 0.24251 0.26305 0.34970 0.34999 0.35318 Eigenvalues --- 0.35516 0.36327 0.41592 0.42469 0.45696 Eigenvalues --- 0.46700 0.53836 0.627701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.20185789D-06. Quartic linear search produced a step of 0.68474. Iteration 1 RMS(Cart)= 0.00869791 RMS(Int)= 0.00025766 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00003494 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65363 0.00016 0.00017 0.00020 0.00037 2.65400 R2 2.57229 0.00036 0.00012 0.00047 0.00059 2.57288 R3 2.05167 0.00008 0.00006 0.00016 0.00022 2.05189 R4 2.66288 0.00016 0.00006 0.00023 0.00029 2.66317 R5 2.05186 0.00019 0.00017 0.00033 0.00051 2.05237 R6 2.65679 0.00032 0.00021 0.00042 0.00063 2.65742 R7 2.05461 0.00009 0.00009 0.00017 0.00026 2.05487 R8 2.65573 0.00020 0.00010 0.00019 0.00028 2.65601 R9 2.05229 0.00008 0.00010 0.00018 0.00027 2.05257 R10 2.57081 0.00010 0.00015 0.00014 0.00029 2.57111 R11 2.05256 0.00017 0.00015 0.00030 0.00045 2.05301 R12 4.29864 0.00008 -0.00058 0.00052 -0.00006 4.29857 R13 5.51137 0.00000 0.00357 0.00209 0.00564 5.51702 R14 4.99423 0.00007 -0.00081 0.00031 -0.00052 4.99371 R15 5.56884 -0.00017 -0.00129 -0.00328 -0.00456 5.56429 R16 5.46009 -0.00004 -0.00069 -0.00091 -0.00159 5.45850 R17 5.28094 -0.00002 0.00261 0.00046 0.00307 5.28401 R18 5.37481 0.00011 0.00339 0.00364 0.00701 5.38182 R19 5.64073 -0.00011 -0.00379 -0.00251 -0.00632 5.63441 R20 5.16683 0.00021 0.00077 0.00287 0.00369 5.17052 R21 5.09879 0.00036 -0.00202 0.00271 0.00069 5.09948 A1 2.13049 -0.00002 0.00006 -0.00004 0.00002 2.13050 A2 2.12814 -0.00001 -0.00009 -0.00003 -0.00012 2.12802 A3 2.02454 0.00003 0.00004 0.00007 0.00011 2.02465 A4 2.07559 -0.00004 -0.00003 -0.00015 -0.00018 2.07541 A5 2.08837 0.00002 0.00001 0.00008 0.00009 2.08847 A6 2.11922 0.00002 0.00002 0.00006 0.00009 2.11930 A7 2.07514 0.00004 -0.00001 0.00014 0.00014 2.07528 A8 2.10397 -0.00005 -0.00001 -0.00017 -0.00017 2.10380 A9 2.10407 0.00001 0.00001 0.00002 0.00004 2.10411 A10 2.07673 0.00001 0.00004 0.00001 0.00005 2.07678 A11 2.13315 0.00001 -0.00003 0.00009 0.00006 2.13321 A12 2.07330 -0.00002 -0.00001 -0.00011 -0.00011 2.07318 A13 2.13009 -0.00006 -0.00003 -0.00017 -0.00020 2.12989 A14 2.10512 0.00003 0.00013 -0.00005 0.00008 2.10520 A15 2.04795 0.00003 -0.00010 0.00022 0.00011 2.04806 A16 2.07832 0.00007 -0.00002 0.00020 0.00017 2.07849 A17 2.10088 0.00001 0.00095 0.00009 0.00104 2.10193 A18 2.10396 -0.00008 -0.00093 -0.00030 -0.00123 2.10273 A19 2.02740 0.00004 -0.00010 -0.00052 -0.00057 2.02683 A20 3.11368 0.00003 -0.00114 -0.00099 -0.00215 3.11154 A21 2.12552 -0.00003 -0.00010 0.00053 0.00037 2.12588 A22 2.12879 -0.00001 0.00027 0.00014 0.00041 2.12921 A23 2.24916 -0.00005 0.00043 -0.00012 0.00032 2.24948 A24 2.69863 0.00006 0.00671 -0.00052 0.00617 2.70480 A25 1.84841 -0.00001 0.00129 -0.00038 0.00099 1.84940 A26 2.56328 -0.00009 -0.00268 -0.00112 -0.00388 2.55940 A27 2.73063 0.00005 0.00147 0.00131 0.00284 2.73347 A28 2.37839 0.00015 0.00215 0.00100 0.00313 2.38152 A29 2.86670 -0.00016 -0.00299 -0.00194 -0.00495 2.86175 D1 0.00535 0.00001 -0.00016 0.00039 0.00023 0.00558 D2 -3.14066 0.00001 -0.00016 0.00032 0.00016 -3.14049 D3 -3.12933 0.00001 -0.00008 0.00010 0.00002 -3.12931 D4 0.00785 0.00000 -0.00008 0.00003 -0.00005 0.00780 D5 -0.00512 0.00000 0.00020 -0.00019 0.00001 -0.00512 D6 -3.13939 0.00001 0.00116 0.00152 0.00268 -3.13672 D7 3.12994 0.00000 0.00012 0.00008 0.00021 3.13015 D8 -0.00433 0.00001 0.00108 0.00179 0.00288 -0.00145 D9 -0.00036 -0.00001 0.00010 -0.00039 -0.00029 -0.00065 D10 3.13839 -0.00001 0.00007 -0.00021 -0.00014 3.13824 D11 -3.13745 0.00000 0.00010 -0.00032 -0.00023 -3.13768 D12 0.00129 -0.00001 0.00007 -0.00014 -0.00008 0.00121 D13 -0.00455 0.00000 -0.00008 0.00021 0.00013 -0.00442 D14 3.13357 -0.00001 -0.00019 -0.00012 -0.00030 3.13327 D15 3.13989 0.00000 -0.00005 0.00003 -0.00002 3.13987 D16 -0.00517 -0.00001 -0.00016 -0.00030 -0.00045 -0.00562 D17 0.00494 0.00001 0.00013 -0.00001 0.00012 0.00505 D18 3.13860 0.00000 -0.00032 0.00018 -0.00014 3.13846 D19 -3.13330 0.00002 0.00023 0.00030 0.00053 -3.13277 D20 0.00036 0.00001 -0.00022 0.00049 0.00027 0.00063 D21 -0.00011 -0.00001 -0.00018 0.00000 -0.00018 -0.00029 D22 3.13415 -0.00002 -0.00114 -0.00171 -0.00285 3.13130 D23 -3.13401 0.00000 0.00025 -0.00019 0.00006 -3.13395 D24 0.00024 -0.00001 -0.00071 -0.00189 -0.00260 -0.00235 D25 0.18408 -0.00001 -0.00447 0.00021 -0.00421 0.17987 D26 0.63193 -0.00001 0.03081 -0.01135 0.01946 0.65140 D27 -2.90014 0.00002 -0.00602 -0.00244 -0.00851 -2.90865 D28 -2.95008 0.00000 -0.00350 0.00194 -0.00151 -2.95159 D29 -2.50223 0.00000 0.03178 -0.00962 0.02216 -2.48006 D30 0.24889 0.00003 -0.00505 -0.00071 -0.00581 0.24308 D31 0.45810 0.00004 -0.00607 0.00442 -0.00170 0.45640 D32 -0.24936 0.00004 0.00267 0.00280 0.00560 -0.24375 D33 -2.62278 0.00006 -0.00770 0.00163 -0.00622 -2.62900 D34 2.95294 0.00006 0.00105 0.00002 0.00108 2.95403 D35 2.71638 0.00004 0.01251 -0.00013 0.01222 2.72860 D36 -0.75256 0.00006 0.00098 0.00819 0.00914 -0.74342 D37 -0.32296 0.00005 0.00385 0.00177 0.00561 -0.31734 D38 0.23413 0.00001 0.00321 -0.00232 0.00091 0.23504 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.040835 0.001800 NO RMS Displacement 0.008714 0.001200 NO Predicted change in Energy=-3.593154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:16:23 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917463 0.351504 -0.328602 2 6 0 0.706281 0.590660 1.039112 3 6 0 1.810457 0.915137 1.852499 4 6 0 3.087314 0.987922 1.267803 5 6 0 3.222662 0.729705 -0.107128 6 7 0 2.155567 0.417110 -0.891186 7 1 0 1.676757 1.108491 2.914178 8 1 0 0.100864 0.109003 -1.001915 9 1 0 -0.298233 0.526815 1.447052 10 1 0 3.973818 1.240724 1.842233 11 1 0 4.196146 0.781386 -0.586649 12 47 0 2.432537 0.028587 -3.115288 13 47 0 -0.010254 -0.137688 -4.705409 14 47 0 2.685490 -0.385586 -5.712898 15 47 0 5.094062 -0.418076 -4.292925 16 47 0 7.827883 -1.215663 -4.264095 17 47 0 7.061151 0.434779 -2.220931 18 47 0 7.018761 1.955713 0.007750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404434 0.000000 3 C 2.423288 1.409286 0.000000 4 C 2.767994 2.424754 1.406247 0.000000 5 C 2.346493 2.768641 2.422570 1.405500 0.000000 6 N 1.361509 2.420042 2.809794 2.419755 1.360571 7 H 3.415432 2.173900 1.087393 2.171349 3.414907 8 H 1.085813 2.182731 3.423484 3.852662 3.306287 9 H 2.159073 1.086066 2.182145 3.421503 3.854003 10 H 3.852862 3.427008 2.187748 1.086171 2.150671 11 H 3.316799 3.854690 3.414505 2.170520 1.086409 12 Ag 3.188314 4.533755 5.084473 4.534374 3.188243 13 Ag 4.500712 5.834676 6.886914 6.822110 5.687557 14 Ag 5.714881 7.103518 7.726112 7.125881 5.740827 15 Ag 5.809655 6.978595 7.094064 6.076640 4.726567 16 Ag 8.105433 9.061128 8.840953 7.611221 6.501761 17 Ag 6.429055 7.143987 6.662834 5.316823 4.391941 18 Ag 6.317631 6.540220 5.622484 4.240357 3.990823 6 7 8 9 10 6 N 0.000000 7 H 3.897186 0.000000 8 H 2.080624 4.337994 0.000000 9 H 3.391242 2.528120 2.516204 0.000000 10 H 3.384665 2.538314 4.936572 4.349282 0.000000 11 H 2.095090 4.325518 4.170837 4.939655 2.481913 12 Ag 2.274707 6.171860 3.147938 5.340438 5.331214 13 Ag 4.421185 7.902979 3.713364 6.194939 7.787456 14 Ag 4.916711 8.813413 5.396135 7.810247 7.834838 15 Ag 4.572102 8.121004 6.003381 7.932023 6.453428 16 Ag 6.798355 9.734765 8.491371 10.084007 7.627248 17 Ag 5.082645 7.470939 7.073735 8.223326 5.166283 18 Ag 5.179387 6.140205 7.230980 7.592875 3.626047 11 12 13 14 15 11 H 0.000000 12 Ag 3.173491 0.000000 13 Ag 5.958413 2.919479 0.000000 14 Ag 5.470132 2.642556 2.888516 0.000000 15 Ag 3.997680 2.944495 5.128625 2.796176 0.000000 16 Ag 5.540878 5.654881 7.924215 5.406687 2.847939 17 Ag 3.316514 4.731695 7.516988 5.658024 2.981603 18 Ag 3.114404 5.873725 8.717985 7.548824 5.275902 16 17 18 16 Ag 0.000000 17 Ag 2.736121 0.000000 18 Ag 5.381540 2.698529 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1382929 0.0737988 0.0499383 Leave Link 202 at Wed Jul 16 04:16:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.4864360613 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:16:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18412. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:17:01 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:17:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.5090970682 Leave Link 401 at Wed Jul 16 04:17:31 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91826053695 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91826053695 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=1.54D-03 OVMax= 2.79D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91830885002 Delta-E= -0.000048313071 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91830885002 IErMin= 2 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-01 0.107D+01 Coeff: -0.710D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.61D-04 DE=-4.83D-05 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91830945765 Delta-E= -0.000000607636 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91830945765 IErMin= 3 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.531D+00 0.514D+00 Coeff: -0.449D-01 0.531D+00 0.514D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.42D-04 DE=-6.08D-07 OVMax= 6.32D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91830977188 Delta-E= -0.000000314226 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91830977188 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.175D+00 0.348D+00 0.494D+00 Coeff: -0.175D-01 0.175D+00 0.348D+00 0.494D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.81D-05 DE=-3.14D-07 OVMax= 1.68D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91830986355 Delta-E= -0.000000091676 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91830986355 IErMin= 5 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.181D-01 0.140D+00 0.283D+00 0.562D+00 Coeff: -0.314D-02 0.181D-01 0.140D+00 0.283D+00 0.562D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=2.57D-05 DE=-9.17D-08 OVMax= 3.95D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91830987018 Delta-E= -0.000000006627 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91830987018 IErMin= 6 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.120D-01 0.483D-01 0.119D+00 0.338D+00 0.507D+00 Coeff: 0.273D-03-0.120D-01 0.483D-01 0.119D+00 0.338D+00 0.507D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=9.77D-06 DE=-6.63D-09 OVMax= 2.06D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91830987117 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91830987117 IErMin= 7 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-03-0.114D-01 0.563D-02 0.217D-01 0.100D+00 0.270D+00 Coeff-Com: 0.613D+00 Coeff: 0.779D-03-0.114D-01 0.563D-02 0.217D-01 0.100D+00 0.270D+00 Coeff: 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.08D-06 DE=-9.86D-10 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91830987130 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91830987130 IErMin= 8 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 8.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.422D-02-0.932D-03-0.167D-02 0.101D-01 0.704D-01 Coeff-Com: 0.329D+00 0.596D+00 Coeff: 0.335D-03-0.422D-02-0.932D-03-0.167D-02 0.101D-01 0.704D-01 Coeff: 0.329D+00 0.596D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.39D-06 DE=-1.32D-10 OVMax= 7.45D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91830987132 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91830987132 IErMin= 9 ErrMin= 8.08D-08 ErrMax= 8.08D-08 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.217D-03-0.367D-03-0.351D-02-0.109D-01-0.113D-01 Coeff-Com: 0.521D-01 0.332D+00 0.642D+00 Coeff: 0.352D-04-0.217D-03-0.367D-03-0.351D-02-0.109D-01-0.113D-01 Coeff: 0.521D-01 0.332D+00 0.642D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=6.18D-07 DE=-2.18D-11 OVMax= 3.41D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91830987133 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91830987133 IErMin=10 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 2.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.565D-03 0.709D-04-0.174D-02-0.848D-02-0.194D-01 Coeff-Com: -0.276D-01 0.944D-01 0.331D+00 0.631D+00 Coeff: -0.331D-04 0.565D-03 0.709D-04-0.174D-02-0.848D-02-0.194D-01 Coeff: -0.276D-01 0.944D-01 0.331D+00 0.631D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.77D-09 MaxDP=2.28D-07 DE=-1.05D-11 OVMax= 1.47D-06 SCF Done: E(RB+HF-LYP) = -1268.91830987 A.U. after 10 cycles Convg = 0.9771D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244852240133D+02 PE=-6.276196563874D+03 EE= 2.639306593928D+03 Leave Link 502 at Wed Jul 16 04:19:32 2008, MaxMem= 1009254400 cpu: 435.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4463 LenP2D= 18412. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:19:51 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:20:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:21:06 2008, MaxMem= 1009254400 cpu: 212.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.30096707D+00-3.23673788D-01 7.31990144D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064634 -0.000016313 0.000005582 2 6 0.000004866 0.000012403 -0.000024194 3 6 0.000024185 -0.000024775 -0.000009218 4 6 -0.000009493 0.000019830 0.000072346 5 6 -0.000049547 -0.000017183 -0.000076268 6 7 0.000036012 0.000002803 0.000124055 7 1 -0.000015101 0.000004945 -0.000003665 8 1 0.000012054 0.000011200 -0.000012637 9 1 -0.000007156 0.000001325 -0.000004289 10 1 -0.000004085 0.000006059 -0.000012485 11 1 0.000017454 -0.000013969 0.000008103 12 47 0.000123649 0.000063224 -0.000107017 13 47 0.000104032 -0.000001247 -0.000000727 14 47 0.000002330 -0.000085344 -0.000038906 15 47 -0.000071286 0.000123591 0.000114634 16 47 -0.000001523 -0.000077893 -0.000071500 17 47 -0.000133094 -0.000163499 -0.000268898 18 47 0.000031339 0.000154845 0.000305082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305082 RMS 0.000082650 Leave Link 716 at Wed Jul 16 04:21:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335695 RMS 0.000051237 Search for a local minimum. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 29 30 31 32 Trust test= 1.44D+00 RLast= 4.05D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00197 0.00244 0.00332 0.00794 Eigenvalues --- 0.01066 0.01181 0.01566 0.01915 0.01964 Eigenvalues --- 0.02015 0.02036 0.02098 0.02125 0.02208 Eigenvalues --- 0.02506 0.02841 0.03971 0.04225 0.06741 Eigenvalues --- 0.07256 0.07985 0.08778 0.09056 0.09999 Eigenvalues --- 0.12152 0.15728 0.16029 0.16049 0.16149 Eigenvalues --- 0.16406 0.18487 0.22048 0.23190 0.23800 Eigenvalues --- 0.24269 0.26227 0.34974 0.35000 0.35323 Eigenvalues --- 0.35512 0.36647 0.41583 0.42500 0.45655 Eigenvalues --- 0.47163 0.53846 0.691151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.31367662D-06. Quartic linear search produced a step of 0.73802. Iteration 1 RMS(Cart)= 0.00574128 RMS(Int)= 0.00009645 Iteration 2 RMS(Cart)= 0.00004464 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65400 -0.00001 0.00027 0.00001 0.00028 2.65428 R2 2.57288 0.00003 0.00043 0.00006 0.00050 2.57338 R3 2.05189 -0.00001 0.00016 -0.00001 0.00015 2.05204 R4 2.66317 0.00001 0.00021 0.00005 0.00026 2.66343 R5 2.05237 0.00000 0.00037 0.00003 0.00040 2.05277 R6 2.65742 -0.00001 0.00047 -0.00001 0.00045 2.65787 R7 2.05487 0.00000 0.00019 0.00002 0.00021 2.05509 R8 2.65601 0.00004 0.00021 0.00009 0.00030 2.65631 R9 2.05257 -0.00001 0.00020 0.00002 0.00022 2.05279 R10 2.57111 -0.00004 0.00022 -0.00010 0.00012 2.57122 R11 2.05301 0.00001 0.00034 0.00005 0.00038 2.05340 R12 4.29857 0.00009 -0.00005 0.00074 0.00070 4.29927 R13 5.51702 -0.00004 0.00416 -0.00070 0.00345 5.52047 R14 4.99371 0.00008 -0.00039 0.00030 -0.00008 4.99362 R15 5.56429 -0.00014 -0.00336 -0.00162 -0.00498 5.55931 R16 5.45850 -0.00006 -0.00117 0.00040 -0.00076 5.45774 R17 5.28401 -0.00007 0.00226 -0.00080 0.00146 5.28546 R18 5.38182 -0.00004 0.00517 -0.00069 0.00448 5.38630 R19 5.63441 -0.00008 -0.00466 -0.00083 -0.00550 5.62892 R20 5.17052 0.00008 0.00272 0.00111 0.00385 5.17436 R21 5.09948 0.00034 0.00051 0.00312 0.00363 5.10311 A1 2.13050 -0.00002 0.00001 -0.00004 -0.00003 2.13047 A2 2.12802 0.00002 -0.00009 0.00008 -0.00001 2.12801 A3 2.02465 0.00000 0.00008 -0.00004 0.00004 2.02468 A4 2.07541 0.00001 -0.00013 0.00002 -0.00012 2.07529 A5 2.08847 0.00000 0.00007 0.00001 0.00008 2.08855 A6 2.11930 0.00000 0.00006 -0.00003 0.00004 2.11934 A7 2.07528 0.00001 0.00010 0.00001 0.00011 2.07538 A8 2.10380 -0.00001 -0.00013 -0.00004 -0.00017 2.10363 A9 2.10411 0.00000 0.00003 0.00003 0.00006 2.10417 A10 2.07678 -0.00001 0.00004 -0.00004 0.00000 2.07678 A11 2.13321 0.00002 0.00004 0.00013 0.00017 2.13338 A12 2.07318 0.00000 -0.00008 -0.00009 -0.00017 2.07301 A13 2.12989 0.00000 -0.00015 0.00003 -0.00012 2.12978 A14 2.10520 -0.00001 0.00006 -0.00009 -0.00003 2.10518 A15 2.04806 0.00001 0.00008 0.00006 0.00015 2.04821 A16 2.07849 0.00002 0.00013 0.00003 0.00015 2.07864 A17 2.10193 -0.00002 0.00077 -0.00029 0.00048 2.10241 A18 2.10273 0.00000 -0.00091 0.00026 -0.00066 2.10207 A19 2.02683 0.00002 -0.00042 -0.00030 -0.00068 2.02615 A20 3.11154 0.00000 -0.00159 0.00147 -0.00020 3.11134 A21 2.12588 0.00000 0.00027 -0.00001 0.00021 2.12609 A22 2.12921 -0.00002 0.00031 0.00002 0.00033 2.12953 A23 2.24948 -0.00004 0.00023 -0.00070 -0.00047 2.24901 A24 2.70480 0.00003 0.00456 -0.00069 0.00387 2.70867 A25 1.84940 -0.00001 0.00073 -0.00034 0.00044 1.84985 A26 2.55940 -0.00007 -0.00286 -0.00091 -0.00379 2.55561 A27 2.73347 0.00005 0.00209 0.00130 0.00341 2.73688 A28 2.38152 0.00011 0.00231 0.00066 0.00297 2.38449 A29 2.86175 -0.00010 -0.00365 -0.00051 -0.00417 2.85758 D1 0.00558 0.00000 0.00017 -0.00003 0.00014 0.00572 D2 -3.14049 0.00000 0.00012 -0.00008 0.00004 -3.14045 D3 -3.12931 0.00000 0.00001 0.00026 0.00027 -3.12904 D4 0.00780 0.00000 -0.00003 0.00021 0.00017 0.00797 D5 -0.00512 0.00000 0.00001 0.00010 0.00011 -0.00501 D6 -3.13672 0.00001 0.00198 0.00055 0.00253 -3.13419 D7 3.13015 0.00000 0.00015 -0.00017 -0.00002 3.13013 D8 -0.00145 0.00000 0.00212 0.00028 0.00240 0.00095 D9 -0.00065 0.00000 -0.00022 0.00001 -0.00020 -0.00085 D10 3.13824 -0.00001 -0.00011 -0.00013 -0.00024 3.13801 D11 -3.13768 0.00000 -0.00017 0.00007 -0.00010 -3.13778 D12 0.00121 -0.00001 -0.00006 -0.00008 -0.00013 0.00108 D13 -0.00442 -0.00001 0.00009 -0.00007 0.00003 -0.00439 D14 3.13327 -0.00001 -0.00022 0.00009 -0.00013 3.13314 D15 3.13987 0.00000 -0.00002 0.00008 0.00006 3.13993 D16 -0.00562 0.00000 -0.00033 0.00023 -0.00010 -0.00572 D17 0.00505 0.00001 0.00009 0.00014 0.00023 0.00528 D18 3.13846 0.00001 -0.00010 0.00052 0.00041 3.13887 D19 -3.13277 0.00001 0.00039 -0.00001 0.00038 -3.13239 D20 0.00063 0.00001 0.00020 0.00037 0.00057 0.00120 D21 -0.00029 -0.00001 -0.00014 -0.00016 -0.00029 -0.00059 D22 3.13130 -0.00001 -0.00210 -0.00061 -0.00271 3.12859 D23 -3.13395 0.00000 0.00005 -0.00052 -0.00047 -3.13442 D24 -0.00235 -0.00001 -0.00192 -0.00097 -0.00289 -0.00524 D25 0.17987 0.00000 -0.00311 -0.00322 -0.00632 0.17355 D26 0.65140 -0.00001 0.01436 -0.10867 -0.09430 0.55710 D27 -2.90865 0.00002 -0.00628 0.00295 -0.00333 -2.91198 D28 -2.95159 0.00000 -0.00112 -0.00276 -0.00387 -2.95546 D29 -2.48006 0.00000 0.01636 -0.10821 -0.09185 -2.57191 D30 0.24308 0.00002 -0.00429 0.00341 -0.00088 0.24220 D31 0.45640 0.00003 -0.00125 0.00005 -0.00122 0.45519 D32 -0.24375 0.00005 0.00414 -0.00155 0.00258 -0.24118 D33 -2.62900 0.00005 -0.00459 0.00660 0.00198 -2.62702 D34 2.95403 0.00007 0.00080 0.00499 0.00578 2.95981 D35 2.72860 0.00002 0.00902 -0.00568 0.00329 2.73189 D36 -0.74342 0.00005 0.00674 0.00308 0.00983 -0.73359 D37 -0.31734 0.00006 0.00414 -0.00111 0.00304 -0.31430 D38 0.23504 0.00001 0.00067 -0.00540 -0.00474 0.23031 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.025132 0.001800 NO RMS Displacement 0.005716 0.001200 NO Predicted change in Energy=-2.761456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:21:28 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917069 0.352122 -0.328728 2 6 0 0.705585 0.593368 1.038727 3 6 0 1.809955 0.918070 1.852002 4 6 0 3.087325 0.988751 1.267592 5 6 0 3.222973 0.728290 -0.107049 6 7 0 2.155701 0.415784 -0.891008 7 1 0 1.675943 1.113227 2.913425 8 1 0 0.100405 0.109599 -1.002084 9 1 0 -0.299305 0.531024 1.446541 10 1 0 3.974028 1.241727 1.841863 11 1 0 4.196944 0.777951 -0.586255 12 47 0 2.433638 0.028913 -3.115656 13 47 0 -0.011560 -0.147190 -4.704373 14 47 0 2.683906 -0.389560 -5.712791 15 47 0 5.093334 -0.413142 -4.292576 16 47 0 7.831724 -1.203809 -4.274578 17 47 0 7.058501 0.432985 -2.220186 18 47 0 7.022560 1.942413 0.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404584 0.000000 3 C 2.423453 1.409425 0.000000 4 C 2.768311 2.425158 1.406486 0.000000 5 C 2.346878 2.769159 2.422914 1.405660 0.000000 6 N 1.361771 2.420381 2.809970 2.419870 1.360632 7 H 3.415659 2.174015 1.087505 2.171696 3.415369 8 H 1.085894 2.182930 3.423739 3.853055 3.306704 9 H 2.159433 1.086280 2.182472 3.422105 3.854737 10 H 3.853292 3.427552 2.188165 1.086290 2.150804 11 H 3.317414 3.855415 3.415032 2.170816 1.086612 12 Ag 3.189266 4.534718 5.084997 4.534474 3.188085 13 Ag 4.500882 5.834888 6.887579 6.823330 5.688942 14 Ag 5.714888 7.103723 7.726562 7.126586 5.741473 15 Ag 5.808521 6.977692 7.092851 6.074936 4.724378 16 Ag 8.111912 9.068787 8.848675 7.617893 6.507065 17 Ag 6.426613 7.141833 6.660725 5.314481 4.389058 18 Ag 6.318764 6.539455 5.619732 4.237356 3.990837 6 7 8 9 10 6 N 0.000000 7 H 3.897474 0.000000 8 H 2.080944 4.338295 0.000000 9 H 3.391824 2.528302 2.516572 0.000000 10 H 3.384831 2.538889 4.937074 4.350029 0.000000 11 H 2.095403 4.326155 4.171479 4.940596 2.482043 12 Ag 2.275077 6.172492 3.149233 5.341791 5.331107 13 Ag 4.422184 7.903618 3.712873 6.194879 7.788916 14 Ag 4.917028 8.813964 5.395775 7.810446 7.835706 15 Ag 4.570281 8.120026 6.002494 7.931549 6.451571 16 Ag 6.803592 9.743187 8.497502 10.092299 7.633696 17 Ag 5.079810 7.469179 7.071312 8.221424 5.164134 18 Ag 5.181172 6.136212 7.233084 7.592125 3.620539 11 12 13 14 15 11 H 0.000000 12 Ag 3.173038 0.000000 13 Ag 5.960393 2.921306 0.000000 14 Ag 5.471173 2.642511 2.888111 0.000000 15 Ag 3.994876 2.941859 5.128377 2.796946 0.000000 16 Ag 5.544612 5.657034 7.925798 5.406615 2.850308 17 Ag 3.313192 4.728054 7.516220 5.657910 2.978694 18 Ag 3.115460 5.877422 8.726571 7.557274 5.278064 16 17 18 16 Ag 0.000000 17 Ag 2.738156 0.000000 18 Ag 5.383865 2.700450 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1383192 0.0737869 0.0498811 Leave Link 202 at Wed Jul 16 04:21:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.2903725567 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:21:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18411. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:22:05 2008, MaxMem= 1009254400 cpu: 20.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:22:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.7584809308 Leave Link 401 at Wed Jul 16 04:22:36 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91829874147 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91829874147 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 4.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=1.00D-03 OVMax= 1.88D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91831326555 Delta-E= -0.000014524082 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91831326555 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.104D+01 Coeff: -0.435D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=2.08D-04 DE=-1.45D-05 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91831342410 Delta-E= -0.000000158547 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91831342410 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.560D+00 0.483D+00 Coeff: -0.426D-01 0.560D+00 0.483D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=7.90D-05 DE=-1.59D-07 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91831361523 Delta-E= -0.000000191133 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91831361523 IErMin= 4 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.195D+00 0.276D+00 0.547D+00 Coeff: -0.180D-01 0.195D+00 0.276D+00 0.547D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.27D-05 DE=-1.91D-07 OVMax= 7.91D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91831363427 Delta-E= -0.000000019039 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91831363427 IErMin= 5 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.172D-01 0.921D-01 0.331D+00 0.563D+00 Coeff: -0.326D-02 0.172D-01 0.921D-01 0.331D+00 0.563D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=1.49D-05 DE=-1.90D-08 OVMax= 3.96D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91831363703 Delta-E= -0.000000002759 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91831363703 IErMin= 6 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.165D-01 0.256D-01 0.150D+00 0.364D+00 0.477D+00 Coeff: 0.331D-03-0.165D-01 0.256D-01 0.150D+00 0.364D+00 0.477D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=6.51D-06 DE=-2.76D-09 OVMax= 1.19D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91831363755 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91831363755 IErMin= 7 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.147D-01 0.122D-02 0.417D-01 0.135D+00 0.255D+00 Coeff-Com: 0.581D+00 Coeff: 0.851D-03-0.147D-01 0.122D-02 0.417D-01 0.135D+00 0.255D+00 Coeff: 0.581D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=1.58D-06 DE=-5.18D-10 OVMax= 8.42D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91831363760 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91831363760 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.467D-02-0.184D-02 0.887D-03 0.119D-01 0.363D-01 Coeff-Com: 0.279D+00 0.678D+00 Coeff: 0.342D-03-0.467D-02-0.184D-02 0.887D-03 0.119D-01 0.363D-01 Coeff: 0.279D+00 0.678D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=7.08D-07 DE=-5.28D-11 OVMax= 5.20D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91831363761 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91831363761 IErMin= 9 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-04 0.292D-04-0.448D-03-0.508D-02-0.141D-01-0.255D-01 Coeff-Com: 0.354D-01 0.375D+00 0.635D+00 Coeff: 0.323D-04 0.292D-04-0.448D-03-0.508D-02-0.141D-01-0.255D-01 Coeff: 0.354D-01 0.375D+00 0.635D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.95D-07 DE=-1.00D-11 OVMax= 2.41D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91831363764 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91831363764 IErMin=10 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.718D-03 0.184D-03-0.276D-02-0.970D-02-0.215D-01 Coeff-Com: -0.250D-01 0.122D+00 0.353D+00 0.583D+00 Coeff: -0.326D-04 0.718D-03 0.184D-03-0.276D-02-0.970D-02-0.215D-01 Coeff: -0.250D-01 0.122D+00 0.353D+00 0.583D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=1.34D-07 DE=-2.73D-11 OVMax= 9.37D-07 SCF Done: E(RB+HF-LYP) = -1268.91831364 A.U. after 10 cycles Convg = 0.5834D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244817506176D+02 PE=-6.275799751434D+03 EE= 2.639109314622D+03 Leave Link 502 at Wed Jul 16 04:24:36 2008, MaxMem= 1009254400 cpu: 435.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18411. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:24:55 2008, MaxMem= 1009254400 cpu: 31.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:25:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:26:10 2008, MaxMem= 1009254400 cpu: 214.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.30401364D+00-3.13480464D-01 7.31330775D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082120 0.000016157 0.000023697 2 6 0.000034393 0.000008643 -0.000061138 3 6 0.000104935 -0.000022507 -0.000073891 4 6 -0.000120202 0.000001568 0.000061886 5 6 -0.000079076 -0.000018803 0.000004327 6 7 -0.000108455 0.000040945 0.000164506 7 1 0.000012899 -0.000007002 -0.000075247 8 1 0.000068482 0.000014708 0.000013209 9 1 0.000131217 0.000010136 -0.000061734 10 1 -0.000070952 -0.000021900 -0.000035412 11 1 -0.000101004 -0.000001732 0.000065934 12 47 0.000078021 0.000019737 -0.000047068 13 47 0.000133473 0.000005248 0.000000034 14 47 -0.000015329 -0.000070410 -0.000018569 15 47 0.000021103 0.000075203 0.000053527 16 47 -0.000131680 0.000035277 0.000040522 17 47 -0.000044966 -0.000155147 -0.000234571 18 47 0.000005022 0.000069880 0.000179988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234571 RMS 0.000077941 Leave Link 716 at Wed Jul 16 04:26:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264880 RMS 0.000064898 Search for a local minimum. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 28 29 30 31 32 33 Trust test= 1.36D+00 RLast= 1.33D-01 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00187 0.00237 0.00293 0.00784 Eigenvalues --- 0.01073 0.01183 0.01361 0.01914 0.01964 Eigenvalues --- 0.02021 0.02039 0.02076 0.02111 0.02196 Eigenvalues --- 0.02576 0.02828 0.03876 0.04006 0.06486 Eigenvalues --- 0.06958 0.08227 0.08670 0.09030 0.09919 Eigenvalues --- 0.11881 0.15873 0.16031 0.16069 0.16143 Eigenvalues --- 0.16455 0.19053 0.22054 0.23333 0.23826 Eigenvalues --- 0.24333 0.26493 0.34980 0.35005 0.35326 Eigenvalues --- 0.35514 0.37026 0.41592 0.42556 0.45642 Eigenvalues --- 0.47512 0.54228 0.848101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07877230D-06. Quartic linear search produced a step of 0.56187. Iteration 1 RMS(Cart)= 0.00630691 RMS(Int)= 0.00009622 Iteration 2 RMS(Cart)= 0.00005317 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65428 -0.00015 0.00016 -0.00014 0.00002 2.65430 R2 2.57338 -0.00024 0.00028 -0.00011 0.00017 2.57354 R3 2.05204 -0.00007 0.00009 -0.00006 0.00003 2.05207 R4 2.66343 -0.00011 0.00015 -0.00009 0.00006 2.66349 R5 2.05277 -0.00015 0.00023 -0.00015 0.00008 2.05285 R6 2.65787 -0.00026 0.00025 -0.00022 0.00003 2.65791 R7 2.05509 -0.00007 0.00012 -0.00007 0.00004 2.05513 R8 2.65631 -0.00010 0.00017 -0.00008 0.00009 2.65641 R9 2.05279 -0.00008 0.00013 -0.00008 0.00004 2.05283 R10 2.57122 -0.00012 0.00007 -0.00015 -0.00008 2.57114 R11 2.05340 -0.00012 0.00022 -0.00011 0.00010 2.05350 R12 4.29927 0.00005 0.00039 0.00021 0.00060 4.29987 R13 5.52047 -0.00006 0.00194 0.00046 0.00240 5.52287 R14 4.99362 0.00008 -0.00005 0.00048 0.00044 4.99406 R15 5.55931 -0.00011 -0.00280 -0.00247 -0.00527 5.55404 R16 5.45774 -0.00008 -0.00043 -0.00077 -0.00120 5.45654 R17 5.28546 -0.00007 0.00082 -0.00014 0.00067 5.28613 R18 5.38630 -0.00012 0.00252 -0.00106 0.00146 5.38776 R19 5.62892 -0.00007 -0.00309 -0.00139 -0.00448 5.62444 R20 5.17436 -0.00005 0.00216 0.00070 0.00286 5.17722 R21 5.10311 0.00018 0.00204 0.00219 0.00423 5.10734 A1 2.13047 -0.00002 -0.00002 -0.00006 -0.00007 2.13040 A2 2.12801 0.00004 0.00000 0.00015 0.00014 2.12816 A3 2.02468 -0.00002 0.00002 -0.00009 -0.00007 2.02461 A4 2.07529 0.00004 -0.00007 0.00008 0.00001 2.07530 A5 2.08855 -0.00002 0.00005 -0.00001 0.00004 2.08858 A6 2.11934 -0.00002 0.00002 -0.00007 -0.00005 2.11929 A7 2.07538 -0.00002 0.00006 -0.00002 0.00004 2.07542 A8 2.10363 0.00002 -0.00010 0.00003 -0.00007 2.10356 A9 2.10417 0.00000 0.00003 0.00000 0.00003 2.10420 A10 2.07678 -0.00003 0.00000 -0.00005 -0.00005 2.07674 A11 2.13338 0.00001 0.00010 -0.00005 0.00004 2.13343 A12 2.07301 0.00002 -0.00010 0.00010 0.00000 2.07302 A13 2.12978 0.00004 -0.00007 0.00008 0.00002 2.12979 A14 2.10518 -0.00004 -0.00002 0.00000 -0.00002 2.10516 A15 2.04821 -0.00001 0.00008 -0.00008 0.00000 2.04821 A16 2.07864 -0.00003 0.00009 -0.00003 0.00005 2.07870 A17 2.10241 -0.00002 0.00027 -0.00046 -0.00019 2.10222 A18 2.10207 0.00005 -0.00037 0.00050 0.00013 2.10220 A19 2.02615 0.00000 -0.00038 -0.00105 -0.00142 2.02473 A20 3.11134 -0.00002 -0.00011 -0.00197 -0.00213 3.10921 A21 2.12609 0.00003 0.00012 0.00120 0.00131 2.12740 A22 2.12953 -0.00003 0.00018 -0.00006 0.00012 2.12965 A23 2.24901 -0.00004 -0.00026 -0.00048 -0.00074 2.24826 A24 2.70867 0.00000 0.00217 0.00005 0.00223 2.71090 A25 1.84985 -0.00002 0.00025 -0.00102 -0.00073 1.84912 A26 2.55561 -0.00003 -0.00213 -0.00053 -0.00267 2.55294 A27 2.73688 0.00003 0.00192 0.00066 0.00258 2.73946 A28 2.38449 0.00004 0.00167 0.00062 0.00229 2.38678 A29 2.85758 -0.00003 -0.00234 -0.00048 -0.00282 2.85476 D1 0.00572 0.00000 0.00008 -0.00007 0.00001 0.00574 D2 -3.14045 0.00000 0.00002 0.00015 0.00018 -3.14028 D3 -3.12904 -0.00001 0.00015 -0.00035 -0.00019 -3.12923 D4 0.00797 0.00000 0.00010 -0.00013 -0.00003 0.00794 D5 -0.00501 0.00000 0.00006 0.00008 0.00014 -0.00487 D6 -3.13419 -0.00001 0.00142 -0.00086 0.00056 -3.13362 D7 3.13013 0.00000 -0.00001 0.00035 0.00034 3.13047 D8 0.00095 0.00000 0.00135 -0.00059 0.00076 0.00171 D9 -0.00085 0.00000 -0.00011 0.00003 -0.00009 -0.00094 D10 3.13801 0.00000 -0.00013 0.00015 0.00001 3.13802 D11 -3.13778 0.00000 -0.00005 -0.00020 -0.00025 -3.13803 D12 0.00108 -0.00001 -0.00007 -0.00008 -0.00015 0.00093 D13 -0.00439 -0.00001 0.00002 -0.00001 0.00001 -0.00438 D14 3.13314 0.00000 -0.00008 0.00005 -0.00002 3.13311 D15 3.13993 0.00000 0.00004 -0.00013 -0.00009 3.13984 D16 -0.00572 0.00000 -0.00006 -0.00007 -0.00013 -0.00585 D17 0.00528 0.00000 0.00013 0.00002 0.00015 0.00543 D18 3.13887 0.00000 0.00023 -0.00007 0.00016 3.13903 D19 -3.13239 0.00000 0.00021 -0.00003 0.00018 -3.13221 D20 0.00120 0.00000 0.00032 -0.00012 0.00020 0.00139 D21 -0.00059 0.00000 -0.00016 -0.00006 -0.00023 -0.00081 D22 3.12859 0.00001 -0.00152 0.00088 -0.00065 3.12794 D23 -3.13442 0.00000 -0.00027 0.00003 -0.00024 -3.13466 D24 -0.00524 0.00001 -0.00162 0.00096 -0.00066 -0.00590 D25 0.17355 0.00001 -0.00355 0.00071 -0.00286 0.17069 D26 0.55710 0.00000 -0.05299 0.04372 -0.00926 0.54784 D27 -2.91198 0.00002 -0.00187 -0.00103 -0.00289 -2.91487 D28 -2.95546 0.00000 -0.00218 -0.00024 -0.00243 -2.95790 D29 -2.57191 0.00000 -0.05161 0.04277 -0.00884 -2.58075 D30 0.24220 0.00001 -0.00049 -0.00199 -0.00247 0.23973 D31 0.45519 0.00002 -0.00068 0.00274 0.00204 0.45722 D32 -0.24118 0.00006 0.00145 0.00470 0.00610 -0.23508 D33 -2.62702 0.00003 0.00111 0.00092 0.00205 -2.62497 D34 2.95981 0.00006 0.00325 0.00288 0.00610 2.96591 D35 2.73189 -0.00001 0.00185 -0.00049 0.00135 2.73324 D36 -0.73359 0.00007 0.00552 0.00558 0.01113 -0.72247 D37 -0.31430 0.00007 0.00171 0.00025 0.00197 -0.31233 D38 0.23031 0.00002 -0.00266 -0.00450 -0.00718 0.22313 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.032740 0.001800 NO RMS Displacement 0.006291 0.001200 NO Predicted change in Energy=-1.586769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:26:32 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917854 0.352339 -0.329250 2 6 0 0.705501 0.595171 1.037799 3 6 0 1.809304 0.921258 1.851344 4 6 0 3.087043 0.991593 1.267659 5 6 0 3.223592 0.729413 -0.106618 6 7 0 2.156907 0.415769 -0.890842 7 1 0 1.674527 1.117633 2.912470 8 1 0 0.101774 0.108524 -1.002873 9 1 0 -0.299602 0.532826 1.445196 10 1 0 3.973340 1.245600 1.842145 11 1 0 4.197914 0.778613 -0.585283 12 47 0 2.435885 0.027276 -3.115403 13 47 0 -0.012203 -0.156987 -4.701073 14 47 0 2.681912 -0.391607 -5.713113 15 47 0 5.092667 -0.408286 -4.294355 16 47 0 7.833776 -1.192452 -4.286052 17 47 0 7.055317 0.428749 -2.219294 18 47 0 7.023218 1.925088 0.031143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404594 0.000000 3 C 2.423498 1.409457 0.000000 4 C 2.768419 2.425227 1.406504 0.000000 5 C 2.346951 2.769204 2.422938 1.405710 0.000000 6 N 1.361859 2.420417 2.809970 2.419887 1.360588 7 H 3.415697 2.174022 1.087528 2.171749 3.415437 8 H 1.085910 2.183038 3.423850 3.853175 3.306740 9 H 2.159499 1.086321 2.182503 3.422186 3.854825 10 H 3.853422 3.427652 2.188226 1.086312 2.150870 11 H 3.317538 3.855515 3.415107 2.170896 1.086667 12 Ag 3.189472 4.534955 5.085310 4.534881 3.188458 13 Ag 4.498584 5.832281 6.885831 6.822780 5.689033 14 Ag 5.714135 7.103150 7.726970 7.128012 5.743074 15 Ag 5.807725 6.977536 7.093503 6.076034 4.724928 16 Ag 8.116195 9.074760 8.856052 7.625301 6.512682 17 Ag 6.422348 7.138382 6.658326 5.312516 4.385876 18 Ag 6.314974 6.534186 5.612995 4.230113 3.985696 6 7 8 9 10 6 N 0.000000 7 H 3.897498 0.000000 8 H 2.080991 4.338406 0.000000 9 H 3.391933 2.528257 2.516778 0.000000 10 H 3.384858 2.538998 4.937214 4.350132 0.000000 11 H 2.095408 4.326279 4.171543 4.940740 2.482119 12 Ag 2.275395 6.172827 3.149200 5.342053 5.331543 13 Ag 4.421645 7.901630 3.709471 6.191532 7.788806 14 Ag 4.917498 8.814381 5.393849 7.809314 7.837739 15 Ag 4.569645 8.120988 6.000830 7.931249 6.453283 16 Ag 6.807398 9.751490 8.500333 10.098298 7.642110 17 Ag 5.075369 7.467426 7.066398 8.217917 5.163440 18 Ag 5.177750 6.128827 7.230179 7.586939 3.611536 11 12 13 14 15 11 H 0.000000 12 Ag 3.173446 0.000000 13 Ag 5.961557 2.922574 0.000000 14 Ag 5.473785 2.642743 2.887478 0.000000 15 Ag 3.995814 2.939070 5.127208 2.797300 0.000000 16 Ag 5.549800 5.656445 7.924886 5.405512 2.851081 17 Ag 3.310158 4.722641 7.513465 5.657422 2.976324 18 Ag 3.110744 5.877590 8.730754 7.563762 5.280303 16 17 18 16 Ag 0.000000 17 Ag 2.739668 0.000000 18 Ag 5.386486 2.702689 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1383187 0.0738409 0.0498460 Leave Link 202 at Wed Jul 16 04:26:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.3709654852 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:26:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:27:10 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:27:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.7081424846 Leave Link 401 at Wed Jul 16 04:27:40 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91830191243 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91830191243 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 3.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=1.15D-03 OVMax= 1.79D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91831545469 Delta-E= -0.000013542255 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91831545469 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.104D+01 Coeff: -0.410D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=2.49D-04 DE=-1.35D-05 OVMax= 5.60D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91831556281 Delta-E= -0.000000108119 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91831556281 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.587D+00 0.454D+00 Coeff: -0.411D-01 0.587D+00 0.454D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.84D-04 DE=-1.08D-07 OVMax= 4.01D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91831578378 Delta-E= -0.000000220975 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91831578378 IErMin= 4 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.176D+00 0.242D+00 0.598D+00 Coeff: -0.155D-01 0.176D+00 0.242D+00 0.598D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=4.19D-05 DE=-2.21D-07 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91831580031 Delta-E= -0.000000016531 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91831580031 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.144D-01 0.795D-01 0.346D+00 0.563D+00 Coeff: -0.289D-02 0.144D-01 0.795D-01 0.346D+00 0.563D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=1.74D-05 DE=-1.65D-08 OVMax= 4.49D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91831580273 Delta-E= -0.000000002416 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91831580273 IErMin= 6 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.188D-01 0.155D-01 0.135D+00 0.333D+00 0.535D+00 Coeff: 0.570D-03-0.188D-01 0.155D-01 0.135D+00 0.333D+00 0.535D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=4.02D-06 DE=-2.42D-09 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91831580310 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91831580310 IErMin= 7 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-03-0.153D-01-0.166D-03 0.489D-01 0.146D+00 0.336D+00 Coeff-Com: 0.484D+00 Coeff: 0.810D-03-0.153D-01-0.166D-03 0.489D-01 0.146D+00 0.336D+00 Coeff: 0.484D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.55D-06 DE=-3.72D-10 OVMax= 6.46D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91831580317 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91831580317 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.445D-02-0.246D-02 0.255D-02 0.944D-02 0.647D-01 Coeff-Com: 0.238D+00 0.692D+00 Coeff: 0.312D-03-0.445D-02-0.246D-02 0.255D-02 0.944D-02 0.647D-01 Coeff: 0.238D+00 0.692D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=7.39D-07 DE=-7.09D-11 OVMax= 5.21D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91831580318 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91831580318 IErMin= 9 ErrMin= 7.18D-08 ErrMax= 7.18D-08 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-04 0.737D-04-0.759D-03-0.481D-02-0.168D-01-0.174D-01 Coeff-Com: 0.450D-01 0.390D+00 0.605D+00 Coeff: 0.299D-04 0.737D-04-0.759D-03-0.481D-02-0.168D-01-0.174D-01 Coeff: 0.450D-01 0.390D+00 0.605D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=3.26D-07 DE=-4.09D-12 OVMax= 2.52D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91831580317 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91831580318 IErMin=10 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 7.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.754D-03 0.238D-04-0.307D-02-0.112D-01-0.206D-01 Coeff-Com: -0.179D-01 0.104D+00 0.354D+00 0.594D+00 Coeff: -0.313D-04 0.754D-03 0.238D-04-0.307D-02-0.112D-01-0.206D-01 Coeff: -0.179D-01 0.104D+00 0.354D+00 0.594D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.52D-07 DE= 6.82D-12 OVMax= 9.91D-07 SCF Done: E(RB+HF-LYP) = -1268.91831580 A.U. after 10 cycles Convg = 0.6646D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244812763304D+02 PE=-6.275959512954D+03 EE= 2.639188955335D+03 Leave Link 502 at Wed Jul 16 04:29:41 2008, MaxMem= 1009254400 cpu: 435.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:29:59 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:30:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:31:14 2008, MaxMem= 1009254400 cpu: 213.0 (Enter /share/apps//g03/l716.exe) Dipole =-9.30374013D+00-3.00661584D-01 7.30496235D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140800 0.000012534 0.000017376 2 6 0.000024131 -0.000001032 -0.000058050 3 6 0.000109397 -0.000023082 -0.000079973 4 6 -0.000148170 -0.000003763 0.000042582 5 6 -0.000070446 0.000011308 0.000021550 6 7 -0.000190611 0.000017005 0.000144125 7 1 0.000019141 -0.000005721 -0.000089446 8 1 0.000069628 0.000025442 0.000025723 9 1 0.000153605 0.000016701 -0.000076915 10 1 -0.000067192 -0.000037192 -0.000045572 11 1 -0.000116039 -0.000002818 0.000093727 12 47 0.000049513 0.000028726 -0.000014742 13 47 0.000132602 0.000008585 -0.000007702 14 47 -0.000037630 -0.000064542 0.000013255 15 47 0.000075285 0.000042523 0.000009782 16 47 -0.000181775 0.000109240 0.000128230 17 47 0.000027216 -0.000115124 -0.000163750 18 47 0.000010545 -0.000018789 0.000039801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190611 RMS 0.000079728 Leave Link 716 at Wed Jul 16 04:31:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296880 RMS 0.000070484 Search for a local minimum. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 28 29 30 31 32 33 34 Trust test= 1.36D+00 RLast= 2.42D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00001 0.00174 0.00215 0.00282 0.00770 Eigenvalues --- 0.01093 0.01186 0.01242 0.01912 0.01960 Eigenvalues --- 0.02023 0.02029 0.02048 0.02112 0.02194 Eigenvalues --- 0.02581 0.02883 0.03549 0.04089 0.06191 Eigenvalues --- 0.07018 0.08346 0.08833 0.09410 0.09891 Eigenvalues --- 0.12242 0.15873 0.16030 0.16068 0.16125 Eigenvalues --- 0.16463 0.19446 0.22062 0.23279 0.23776 Eigenvalues --- 0.24284 0.26490 0.34980 0.35005 0.35325 Eigenvalues --- 0.35512 0.37069 0.41585 0.42553 0.45651 Eigenvalues --- 0.47530 0.54375 0.848421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.32354359D-06. Quartic linear search produced a step of 0.58118. Iteration 1 RMS(Cart)= 0.00361208 RMS(Int)= 0.00006897 Iteration 2 RMS(Cart)= 0.00027515 RMS(Int)= 0.00005140 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65430 -0.00017 0.00001 -0.00010 -0.00009 2.65421 R2 2.57354 -0.00029 0.00010 -0.00009 0.00001 2.57355 R3 2.05207 -0.00008 0.00002 -0.00006 -0.00005 2.05202 R4 2.66349 -0.00013 0.00003 -0.00007 -0.00004 2.66345 R5 2.05285 -0.00017 0.00004 -0.00010 -0.00005 2.05280 R6 2.65791 -0.00030 0.00002 -0.00010 -0.00008 2.65783 R7 2.05513 -0.00009 0.00003 -0.00006 -0.00003 2.05510 R8 2.65641 -0.00014 0.00005 -0.00009 -0.00004 2.65637 R9 2.05283 -0.00008 0.00003 -0.00004 -0.00001 2.05282 R10 2.57114 -0.00011 -0.00005 -0.00005 -0.00010 2.57104 R11 2.05350 -0.00014 0.00006 -0.00010 -0.00004 2.05347 R12 4.29987 0.00002 0.00035 0.00015 0.00050 4.30037 R13 5.52287 -0.00005 0.00139 -0.00051 0.00085 5.52372 R14 4.99406 0.00004 0.00026 0.00031 0.00057 4.99463 R15 5.55404 -0.00003 -0.00306 -0.00130 -0.00434 5.54969 R16 5.45654 -0.00009 -0.00070 -0.00084 -0.00149 5.45505 R17 5.28613 -0.00007 0.00039 0.00001 0.00035 5.28648 R18 5.38776 -0.00014 0.00085 -0.00032 0.00053 5.38830 R19 5.62444 -0.00002 -0.00260 -0.00263 -0.00523 5.61921 R20 5.17722 -0.00017 0.00166 -0.00055 0.00110 5.17833 R21 5.10734 0.00002 0.00246 0.00077 0.00323 5.11057 A1 2.13040 0.00000 -0.00004 0.00005 0.00001 2.13040 A2 2.12816 0.00002 0.00008 -0.00004 0.00004 2.12820 A3 2.02461 -0.00002 -0.00004 -0.00001 -0.00004 2.02457 A4 2.07530 0.00004 0.00001 -0.00002 -0.00001 2.07529 A5 2.08858 -0.00003 0.00002 0.00000 0.00002 2.08860 A6 2.11929 -0.00002 -0.00003 0.00002 -0.00001 2.11928 A7 2.07542 -0.00003 0.00002 -0.00001 0.00001 2.07543 A8 2.10356 0.00003 -0.00004 0.00000 -0.00004 2.10352 A9 2.10420 0.00000 0.00002 0.00001 0.00003 2.10423 A10 2.07674 -0.00002 -0.00003 0.00003 0.00000 2.07673 A11 2.13343 0.00002 0.00003 0.00020 0.00022 2.13365 A12 2.07302 0.00000 0.00000 -0.00022 -0.00022 2.07279 A13 2.12979 0.00005 0.00001 0.00000 0.00001 2.12981 A14 2.10516 -0.00006 -0.00001 -0.00024 -0.00025 2.10490 A15 2.04821 0.00001 0.00000 0.00024 0.00024 2.04845 A16 2.07870 -0.00004 0.00003 -0.00005 -0.00002 2.07868 A17 2.10222 -0.00002 -0.00011 0.00003 -0.00008 2.10213 A18 2.10220 0.00006 0.00008 0.00002 0.00009 2.10229 A19 2.02473 -0.00003 -0.00083 -0.00010 -0.00073 2.02399 A20 3.10921 -0.00005 -0.00124 0.00210 0.00048 3.10969 A21 2.12740 0.00007 0.00076 -0.00026 0.00030 2.12770 A22 2.12965 -0.00003 0.00007 0.00005 0.00012 2.12977 A23 2.24826 -0.00001 -0.00043 -0.00030 -0.00074 2.24753 A24 2.71090 0.00001 0.00130 0.00024 0.00154 2.71244 A25 1.84912 0.00002 -0.00042 0.00067 0.00026 1.84938 A26 2.55294 -0.00003 -0.00155 -0.00178 -0.00333 2.54961 A27 2.73946 0.00005 0.00150 0.00229 0.00375 2.74321 A28 2.38678 0.00004 0.00133 0.00117 0.00250 2.38927 A29 2.85476 -0.00003 -0.00164 -0.00153 -0.00317 2.85159 D1 0.00574 0.00000 0.00001 0.00003 0.00003 0.00577 D2 -3.14028 0.00000 0.00010 -0.00007 0.00003 -3.14025 D3 -3.12923 0.00000 -0.00011 -0.00004 -0.00015 -3.12938 D4 0.00794 0.00000 -0.00002 -0.00013 -0.00015 0.00779 D5 -0.00487 0.00000 0.00008 -0.00013 -0.00004 -0.00491 D6 -3.13362 -0.00001 0.00033 0.00013 0.00045 -3.13317 D7 3.13047 0.00000 0.00020 -0.00007 0.00013 3.13060 D8 0.00171 -0.00001 0.00044 0.00019 0.00063 0.00234 D9 -0.00094 0.00001 -0.00005 0.00000 -0.00005 -0.00099 D10 3.13802 0.00000 0.00001 -0.00014 -0.00013 3.13789 D11 -3.13803 0.00000 -0.00015 0.00010 -0.00005 -3.13808 D12 0.00093 0.00000 -0.00009 -0.00004 -0.00013 0.00080 D13 -0.00438 0.00000 0.00001 0.00007 0.00007 -0.00431 D14 3.13311 0.00000 -0.00001 0.00026 0.00025 3.13336 D15 3.13984 0.00000 -0.00005 0.00021 0.00015 3.14000 D16 -0.00585 0.00001 -0.00007 0.00040 0.00033 -0.00552 D17 0.00543 0.00000 0.00009 -0.00018 -0.00009 0.00534 D18 3.13903 0.00000 0.00010 0.00023 0.00032 3.13935 D19 -3.13221 -0.00001 0.00011 -0.00036 -0.00026 -3.13246 D20 0.00139 0.00000 0.00011 0.00004 0.00015 0.00155 D21 -0.00081 0.00001 -0.00013 0.00021 0.00007 -0.00074 D22 3.12794 0.00001 -0.00038 -0.00005 -0.00043 3.12752 D23 -3.13466 0.00000 -0.00014 -0.00018 -0.00032 -3.13498 D24 -0.00590 0.00000 -0.00038 -0.00044 -0.00082 -0.00672 D25 0.17069 0.00002 -0.00166 -0.00436 -0.00602 0.16467 D26 0.54784 0.00000 -0.00538 -0.18567 -0.19105 0.35678 D27 -2.91487 0.00000 -0.00168 0.00158 -0.00011 -2.91498 D28 -2.95790 0.00001 -0.00142 -0.00411 -0.00551 -2.96341 D29 -2.58075 -0.00001 -0.00514 -0.18541 -0.19055 -2.77130 D30 0.23973 -0.00001 -0.00144 0.00184 0.00040 0.24013 D31 0.45722 0.00004 0.00118 -0.00210 -0.00090 0.45632 D32 -0.23508 0.00006 0.00354 -0.00424 -0.00068 -0.23576 D33 -2.62497 0.00002 0.00119 0.00421 0.00540 -2.61957 D34 2.96591 0.00004 0.00355 0.00207 0.00562 2.97153 D35 2.73324 0.00000 0.00079 -0.00148 -0.00069 2.73256 D36 -0.72247 0.00004 0.00647 0.00681 0.01325 -0.70921 D37 -0.31233 0.00005 0.00115 0.00156 0.00273 -0.30961 D38 0.22313 0.00003 -0.00417 -0.00265 -0.00685 0.21629 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.015205 0.001800 NO RMS Displacement 0.003575 0.001200 NO Predicted change in Energy=-1.337156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:31:36 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918054 0.354551 -0.330227 2 6 0 0.705025 0.596288 1.036862 3 6 0 1.808527 0.920945 1.851351 4 6 0 3.086636 0.990934 1.268538 5 6 0 3.223849 0.729931 -0.105874 6 7 0 2.157496 0.417660 -0.891007 7 1 0 1.673180 1.116567 2.912525 8 1 0 0.102296 0.111718 -1.004555 9 1 0 -0.300333 0.534222 1.443598 10 1 0 3.972906 1.243620 1.843633 11 1 0 4.198641 0.778674 -0.583584 12 47 0 2.437305 0.031766 -3.116184 13 47 0 -0.012192 -0.163589 -4.699182 14 47 0 2.680503 -0.399653 -5.712415 15 47 0 5.091886 -0.404063 -4.294267 16 47 0 7.833230 -1.188470 -4.290433 17 47 0 7.053542 0.429503 -2.220836 18 47 0 7.028172 1.919919 0.035659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404547 0.000000 3 C 2.423433 1.409436 0.000000 4 C 2.768354 2.425178 1.406461 0.000000 5 C 2.346900 2.769148 2.422881 1.405688 0.000000 6 N 1.361865 2.420385 2.809912 2.419831 1.360535 7 H 3.415600 2.173965 1.087509 2.171712 3.415376 8 H 1.085885 2.182997 3.423780 3.853084 3.306646 9 H 2.159445 1.086293 2.182455 3.422104 3.854741 10 H 3.853341 3.427676 2.188313 1.086305 2.150707 11 H 3.317578 3.855446 3.414937 2.170706 1.086647 12 Ag 3.189651 4.535116 5.085509 4.535132 3.188738 13 Ag 4.496842 5.830439 6.884817 6.822708 5.689360 14 Ag 5.713405 7.102616 7.727540 7.129683 5.744953 15 Ag 5.806030 6.976116 7.092581 6.075512 4.724208 16 Ag 8.116884 9.076163 8.858227 7.627720 6.514383 17 Ag 6.420611 7.137513 6.658409 5.312935 4.385188 18 Ag 6.318054 6.537323 5.615993 4.233050 3.988606 6 7 8 9 10 6 N 0.000000 7 H 3.897421 0.000000 8 H 2.080947 4.338307 0.000000 9 H 3.391887 2.528166 2.516759 0.000000 10 H 3.384698 2.539176 4.937104 4.350155 0.000000 11 H 2.095498 4.326073 4.171581 4.940647 2.481635 12 Ag 2.275658 6.173007 3.149228 5.342166 5.331645 13 Ag 4.421265 7.900465 3.706638 6.188999 7.789073 14 Ag 4.918080 8.814942 5.391901 7.808074 7.839930 15 Ag 4.568156 8.120204 5.998686 7.929660 6.452967 16 Ag 6.808061 9.754077 8.500283 10.099585 7.644863 17 Ag 5.073446 7.468048 7.064003 8.216966 5.164592 18 Ag 5.180635 6.131694 7.233215 7.590088 3.613973 11 12 13 14 15 11 H 0.000000 12 Ag 3.173994 0.000000 13 Ag 5.962979 2.923026 0.000000 14 Ag 5.477053 2.643044 2.886689 0.000000 15 Ag 3.995738 2.936771 5.125758 2.797487 0.000000 16 Ag 5.551632 5.655426 7.922632 5.403227 2.851364 17 Ag 3.309528 4.719056 7.511229 5.657040 2.973557 18 Ag 3.113222 5.880076 8.736501 7.571196 5.281890 16 17 18 16 Ag 0.000000 17 Ag 2.740252 0.000000 18 Ag 5.387511 2.704396 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1383671 0.0738396 0.0498238 Leave Link 202 at Wed Jul 16 04:31:47 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.3864793985 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:31:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18412. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:32:14 2008, MaxMem= 1009254400 cpu: 20.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:32:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 04:32:36 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91830949688 DIIS: error= 7.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91830949688 IErMin= 1 ErrMin= 7.49D-05 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=9.80D-04 OVMax= 9.84D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91831716308 Delta-E= -0.000007666199 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91831716308 IErMin= 2 ErrMin= 9.72D-06 ErrMax= 9.72D-06 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.104D+01 Coeff: -0.418D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.64D-04 DE=-7.67D-06 OVMax= 3.59D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91831716968 Delta-E= -0.000000006599 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91831716968 IErMin= 2 ErrMin= 9.72D-06 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 9.85D-08 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-01 0.615D+00 0.426D+00 Coeff: -0.413D-01 0.615D+00 0.426D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=1.30D-04 DE=-6.60D-09 OVMax= 2.73D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91831733521 Delta-E= -0.000000165532 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91831733521 IErMin= 4 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.183D+00 0.211D+00 0.621D+00 Coeff: -0.150D-01 0.183D+00 0.211D+00 0.621D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=2.47D-05 DE=-1.66D-07 OVMax= 8.24D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91831734173 Delta-E= -0.000000006521 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91831734173 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02-0.641D-03 0.519D-01 0.336D+00 0.614D+00 Coeff: -0.138D-02-0.641D-03 0.519D-01 0.336D+00 0.614D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=9.98D-06 DE=-6.52D-09 OVMax= 2.61D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91831734296 Delta-E= -0.000000001228 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91831734296 IErMin= 6 ErrMin= 5.22D-07 ErrMax= 5.22D-07 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.158D-01 0.124D-01 0.144D+00 0.343D+00 0.516D+00 Coeff: 0.432D-03-0.158D-01 0.124D-01 0.144D+00 0.343D+00 0.516D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=2.19D-06 DE=-1.23D-09 OVMax= 9.04D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91831734306 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91831734306 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.115D-01-0.138D-02 0.403D-01 0.122D+00 0.312D+00 Coeff-Com: 0.538D+00 Coeff: 0.596D-03-0.115D-01-0.138D-02 0.403D-01 0.122D+00 0.312D+00 Coeff: 0.538D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=1.14D-06 DE=-1.07D-10 OVMax= 3.78D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91831734311 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91831734311 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.423D-02-0.217D-02 0.303D-02 0.157D-01 0.925D-01 Coeff-Com: 0.304D+00 0.590D+00 Coeff: 0.271D-03-0.423D-02-0.217D-02 0.303D-02 0.157D-01 0.925D-01 Coeff: 0.304D+00 0.590D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=4.07D-07 DE=-4.64D-11 OVMax= 2.63D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91831734310 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.91831734311 IErMin= 9 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D-01 BMatC= 4.44D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.542D-04-0.451D-03-0.511D-02-0.148D-01-0.139D-01 Coeff-Com: 0.434D-01 0.351D+00 0.640D+00 Coeff: 0.220D-04 0.542D-04-0.451D-03-0.511D-02-0.148D-01-0.139D-01 Coeff: 0.434D-01 0.351D+00 0.640D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=2.00D-07 DE= 1.09D-11 OVMax= 1.61D-06 SCF Done: E(RB+HF-LYP) = -1268.91831734 A.U. after 9 cycles Convg = 0.9751D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244817455312D+02 PE=-6.275989159296D+03 EE= 2.639202617023D+03 Leave Link 502 at Wed Jul 16 04:34:29 2008, MaxMem= 1009254400 cpu: 407.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18412. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:34:48 2008, MaxMem= 1009254400 cpu: 31.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:34:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:36:03 2008, MaxMem= 1009254400 cpu: 212.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.30606640D+00-2.97082917D-01 7.30070298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152156 -0.000003885 -0.000012119 2 6 0.000023974 0.000005881 -0.000043013 3 6 0.000101483 -0.000006950 -0.000052204 4 6 -0.000118026 -0.000011207 0.000036783 5 6 -0.000041360 -0.000014987 0.000049088 6 7 -0.000203678 0.000077545 0.000080966 7 1 0.000021261 -0.000009899 -0.000074194 8 1 0.000054062 0.000019818 0.000015031 9 1 0.000135913 0.000014682 -0.000070799 10 1 -0.000077336 -0.000025413 -0.000021550 11 1 -0.000110180 0.000007391 0.000056729 12 47 0.000030569 -0.000027469 0.000019220 13 47 0.000104201 0.000010092 -0.000013180 14 47 -0.000046792 -0.000025208 0.000038345 15 47 0.000103684 -0.000002539 -0.000040294 16 47 -0.000192604 0.000142555 0.000157046 17 47 0.000083882 -0.000062080 -0.000053747 18 47 -0.000021208 -0.000088327 -0.000072109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203678 RMS 0.000075478 Leave Link 716 at Wed Jul 16 04:36:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000286108 RMS 0.000065067 Search for a local minimum. Step number 35 out of a maximum of 98 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= 1.15D+00 RLast= 2.71D-01 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00116 0.00206 0.00276 0.00800 Eigenvalues --- 0.01015 0.01175 0.01213 0.01906 0.01953 Eigenvalues --- 0.01992 0.02029 0.02051 0.02109 0.02192 Eigenvalues --- 0.02697 0.02921 0.03547 0.04154 0.06054 Eigenvalues --- 0.07128 0.08338 0.09002 0.09810 0.10258 Eigenvalues --- 0.12298 0.15978 0.16032 0.16115 0.16135 Eigenvalues --- 0.16446 0.20724 0.22068 0.23482 0.23710 Eigenvalues --- 0.24312 0.27001 0.34980 0.35011 0.35330 Eigenvalues --- 0.35515 0.36759 0.41595 0.42520 0.45678 Eigenvalues --- 0.47299 0.54430 0.704101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.06114803D-06. Quartic linear search produced a step of 0.12203. Iteration 1 RMS(Cart)= 0.00673668 RMS(Int)= 0.00030447 Iteration 2 RMS(Cart)= 0.00005796 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65421 -0.00013 -0.00001 -0.00015 -0.00016 2.65404 R2 2.57355 -0.00029 0.00000 -0.00019 -0.00019 2.57336 R3 2.05202 -0.00006 -0.00001 -0.00006 -0.00007 2.05196 R4 2.66345 -0.00010 0.00000 -0.00008 -0.00009 2.66336 R5 2.05280 -0.00015 -0.00001 -0.00021 -0.00022 2.05258 R6 2.65783 -0.00027 -0.00001 -0.00030 -0.00031 2.65752 R7 2.05510 -0.00008 0.00000 -0.00010 -0.00010 2.05499 R8 2.65637 -0.00010 0.00000 -0.00011 -0.00011 2.65625 R9 2.05282 -0.00008 0.00000 -0.00009 -0.00009 2.05272 R10 2.57104 -0.00007 -0.00001 -0.00016 -0.00017 2.57087 R11 2.05347 -0.00012 0.00000 -0.00015 -0.00015 2.05331 R12 4.30037 0.00000 0.00006 0.00014 0.00020 4.30057 R13 5.52372 -0.00003 0.00010 0.00114 0.00124 5.52496 R14 4.99463 0.00002 0.00007 0.00024 0.00031 4.99494 R15 5.54969 -0.00001 -0.00053 -0.00277 -0.00330 5.54640 R16 5.45505 -0.00008 -0.00018 -0.00068 -0.00085 5.45420 R17 5.28648 -0.00004 0.00004 0.00032 0.00036 5.28684 R18 5.38830 -0.00014 0.00007 -0.00132 -0.00126 5.38704 R19 5.61921 -0.00001 -0.00064 -0.00234 -0.00298 5.61623 R20 5.17833 -0.00019 0.00013 -0.00040 -0.00026 5.17806 R21 5.11057 -0.00011 0.00039 0.00160 0.00199 5.11256 A1 2.13040 -0.00001 0.00000 -0.00008 -0.00008 2.13032 A2 2.12820 0.00002 0.00000 0.00015 0.00016 2.12835 A3 2.02457 -0.00001 -0.00001 -0.00007 -0.00008 2.02449 A4 2.07529 0.00005 0.00000 0.00012 0.00012 2.07541 A5 2.08860 -0.00003 0.00000 -0.00005 -0.00005 2.08856 A6 2.11928 -0.00002 0.00000 -0.00007 -0.00007 2.11921 A7 2.07543 -0.00003 0.00000 -0.00005 -0.00005 2.07538 A8 2.10352 0.00004 0.00000 0.00008 0.00008 2.10360 A9 2.10423 0.00000 0.00000 -0.00003 -0.00002 2.10421 A10 2.07673 -0.00002 0.00000 -0.00006 -0.00006 2.07667 A11 2.13365 -0.00001 0.00003 -0.00006 -0.00003 2.13362 A12 2.07279 0.00003 -0.00003 0.00012 0.00009 2.07288 A13 2.12981 0.00005 0.00000 0.00013 0.00013 2.12994 A14 2.10490 -0.00003 -0.00003 -0.00004 -0.00007 2.10483 A15 2.04845 -0.00002 0.00003 -0.00009 -0.00006 2.04839 A16 2.07868 -0.00004 0.00000 -0.00005 -0.00006 2.07862 A17 2.10213 -0.00001 -0.00001 -0.00065 -0.00066 2.10147 A18 2.10229 0.00005 0.00001 0.00073 0.00074 2.10303 A19 2.02399 -0.00004 -0.00009 -0.00203 -0.00208 2.02191 A20 3.10969 -0.00006 0.00006 -0.00272 -0.00272 3.10697 A21 2.12770 0.00007 0.00004 0.00209 0.00208 2.12978 A22 2.12977 -0.00002 0.00001 0.00004 0.00005 2.12982 A23 2.24753 0.00000 -0.00009 -0.00043 -0.00052 2.24700 A24 2.71244 -0.00002 0.00019 0.00173 0.00192 2.71437 A25 1.84938 0.00000 0.00003 -0.00086 -0.00082 1.84856 A26 2.54961 0.00001 -0.00041 -0.00140 -0.00180 2.54782 A27 2.74321 0.00002 0.00046 0.00177 0.00219 2.74540 A28 2.38927 -0.00004 0.00030 0.00153 0.00183 2.39111 A29 2.85159 0.00005 -0.00039 -0.00154 -0.00193 2.84966 D1 0.00577 -0.00001 0.00000 -0.00032 -0.00032 0.00545 D2 -3.14025 0.00000 0.00000 -0.00012 -0.00011 -3.14036 D3 -3.12938 -0.00001 -0.00002 -0.00032 -0.00034 -3.12973 D4 0.00779 0.00000 -0.00002 -0.00012 -0.00014 0.00765 D5 -0.00491 0.00000 -0.00001 0.00022 0.00022 -0.00469 D6 -3.13317 -0.00001 0.00006 -0.00138 -0.00132 -3.13450 D7 3.13060 0.00000 0.00002 0.00023 0.00024 3.13084 D8 0.00234 -0.00001 0.00008 -0.00137 -0.00130 0.00104 D9 -0.00099 0.00001 -0.00001 0.00019 0.00019 -0.00081 D10 3.13789 0.00000 -0.00002 0.00024 0.00022 3.13811 D11 -3.13808 0.00000 -0.00001 -0.00002 -0.00002 -3.13810 D12 0.00080 0.00000 -0.00002 0.00003 0.00001 0.00082 D13 -0.00431 0.00000 0.00001 0.00002 0.00003 -0.00428 D14 3.13336 0.00000 0.00003 0.00008 0.00011 3.13347 D15 3.14000 0.00000 0.00002 -0.00002 -0.00001 3.13999 D16 -0.00552 0.00000 0.00004 0.00004 0.00008 -0.00544 D17 0.00534 0.00000 -0.00001 -0.00012 -0.00013 0.00521 D18 3.13935 0.00000 0.00004 -0.00013 -0.00009 3.13927 D19 -3.13246 0.00000 -0.00003 -0.00018 -0.00021 -3.13268 D20 0.00155 0.00000 0.00002 -0.00018 -0.00017 0.00138 D21 -0.00074 0.00000 0.00001 0.00000 0.00001 -0.00073 D22 3.12752 0.00002 -0.00005 0.00160 0.00154 3.12906 D23 -3.13498 0.00000 -0.00004 0.00001 -0.00003 -3.13502 D24 -0.00672 0.00002 -0.00010 0.00160 0.00150 -0.00523 D25 0.16467 0.00002 -0.00073 -0.00161 -0.00232 0.16235 D26 0.35678 0.00001 -0.02331 0.04943 0.02611 0.38289 D27 -2.91498 0.00001 -0.00001 -0.00327 -0.00330 -2.91828 D28 -2.96341 0.00000 -0.00067 -0.00322 -0.00387 -2.96728 D29 -2.77130 -0.00001 -0.02325 0.04781 0.02456 -2.74674 D30 0.24013 0.00000 0.00005 -0.00489 -0.00486 0.23527 D31 0.45632 0.00000 -0.00011 0.00150 0.00142 0.45774 D32 -0.23576 0.00005 -0.00008 0.00701 0.00700 -0.22876 D33 -2.61957 -0.00001 0.00066 -0.00019 0.00044 -2.61914 D34 2.97153 0.00004 0.00069 0.00531 0.00602 2.97755 D35 2.73256 -0.00002 -0.00008 0.00191 0.00182 2.73438 D36 -0.70921 0.00006 0.00162 0.01000 0.01158 -0.69764 D37 -0.30961 0.00007 0.00033 0.00297 0.00331 -0.30629 D38 0.21629 0.00002 -0.00084 -0.00553 -0.00638 0.20990 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.035002 0.001800 NO RMS Displacement 0.006769 0.001200 NO Predicted change in Energy=-1.055799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:36:24 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918870 0.356268 -0.331328 2 6 0 0.704431 0.598745 1.035321 3 6 0 1.806997 0.923484 1.850961 4 6 0 3.085624 0.993033 1.269623 5 6 0 3.224234 0.731558 -0.104498 6 7 0 2.158848 0.419099 -0.890715 7 1 0 1.670534 1.119464 2.911871 8 1 0 0.103959 0.113028 -1.006473 9 1 0 -0.301275 0.536993 1.440935 10 1 0 3.971251 1.245655 1.845642 11 1 0 4.199491 0.780039 -0.581102 12 47 0 2.440029 0.029229 -3.115131 13 47 0 -0.012566 -0.175220 -4.693387 14 47 0 2.678385 -0.403127 -5.711821 15 47 0 5.092024 -0.399907 -4.297139 16 47 0 7.835264 -1.175191 -4.303128 17 47 0 7.052543 0.425974 -2.221822 18 47 0 7.030082 1.901397 0.045792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404460 0.000000 3 C 2.423405 1.409389 0.000000 4 C 2.768273 2.424963 1.406299 0.000000 5 C 2.346699 2.768796 2.422646 1.405628 0.000000 6 N 1.361766 2.420169 2.809802 2.419788 1.360446 7 H 3.415524 2.173923 1.087455 2.171507 3.415104 8 H 1.085849 2.182982 3.423757 3.852967 3.306396 9 H 2.159243 1.086176 2.182271 3.421755 3.854274 10 H 3.853211 3.427423 2.188108 1.086255 2.150669 11 H 3.317294 3.855014 3.414606 2.170541 1.086567 12 Ag 3.189113 4.534634 5.085519 4.535613 3.189382 13 Ag 4.491950 5.825049 6.880876 6.820637 5.688323 14 Ag 5.711592 7.100998 7.727541 7.131316 5.746958 15 Ag 5.806434 6.977350 7.095203 6.079043 4.727271 16 Ag 8.121396 9.082658 8.866637 7.636480 6.521180 17 Ag 6.418783 7.137042 6.659642 5.314903 4.385476 18 Ag 6.314789 6.533754 5.612091 4.228669 3.984419 6 7 8 9 10 6 N 0.000000 7 H 3.897257 0.000000 8 H 2.080781 4.338259 0.000000 9 H 3.391562 2.528034 2.516697 0.000000 10 H 3.384619 2.538910 4.936937 4.349766 0.000000 11 H 2.095318 4.325701 4.171238 4.940100 2.481528 12 Ag 2.275762 6.172964 3.148124 5.341377 5.332317 13 Ag 4.419114 7.896136 3.700000 6.182273 7.787720 14 Ag 4.918235 8.814879 5.388356 7.805390 7.842527 15 Ag 4.569247 8.123109 5.997698 7.930381 6.457381 16 Ag 6.812344 9.763480 8.502972 10.105894 7.654964 17 Ag 5.071503 7.470057 7.061008 8.216249 5.168221 18 Ag 5.177178 6.127853 7.230264 7.586621 3.609143 11 12 13 14 15 11 H 0.000000 12 Ag 3.175016 0.000000 13 Ag 5.963625 2.923681 0.000000 14 Ag 5.480686 2.643207 2.886238 0.000000 15 Ag 3.999727 2.935026 5.124874 2.797675 0.000000 16 Ag 5.558350 5.654249 7.920902 5.401287 2.850696 17 Ag 3.310171 4.714944 7.509050 5.656921 2.971978 18 Ag 3.108487 5.879204 8.739053 7.576160 5.283287 16 17 18 16 Ag 0.000000 17 Ag 2.740112 0.000000 18 Ag 5.387654 2.705449 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1383899 0.0739026 0.0497918 Leave Link 202 at Wed Jul 16 04:36:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.5381710161 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:36:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:37:02 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:37:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.4906331039 Leave Link 401 at Wed Jul 16 04:37:33 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91830461841 DIIS: error= 9.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91830461841 IErMin= 1 ErrMin= 9.67D-05 ErrMax= 9.67D-05 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.23D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91831858537 Delta-E= -0.000013966962 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91831858537 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 9.86D-08 BMatP= 4.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-01 0.104D+01 Coeff: -0.388D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=2.38D-04 DE=-1.40D-05 OVMax= 6.95D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91831860118 Delta-E= -0.000000015803 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91831860118 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 9.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.629D+00 0.412D+00 Coeff: -0.403D-01 0.629D+00 0.412D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.98D-04 DE=-1.58D-08 OVMax= 4.69D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91831891818 Delta-E= -0.000000317003 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91831891818 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 9.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.180D+00 0.212D+00 0.623D+00 Coeff: -0.150D-01 0.180D+00 0.212D+00 0.623D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=4.17D-05 DE=-3.17D-07 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91831893481 Delta-E= -0.000000016629 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91831893481 IErMin= 5 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.270D-01 0.737D-01 0.355D+00 0.548D+00 Coeff: -0.357D-02 0.270D-01 0.737D-01 0.355D+00 0.548D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=1.29D-05 DE=-1.66D-08 OVMax= 3.64D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91831893696 Delta-E= -0.000000002150 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91831893696 IErMin= 6 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.202D-01 0.906D-02 0.131D+00 0.364D+00 0.516D+00 Coeff: 0.678D-03-0.202D-01 0.906D-02 0.131D+00 0.364D+00 0.516D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=4.88D-06 DE=-2.15D-09 OVMax= 1.71D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91831893746 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91831893746 IErMin= 7 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-03-0.159D-01-0.207D-02 0.470D-01 0.170D+00 0.303D+00 Coeff-Com: 0.498D+00 Coeff: 0.813D-03-0.159D-01-0.207D-02 0.470D-01 0.170D+00 0.303D+00 Coeff: 0.498D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.52D-06 DE=-5.06D-10 OVMax= 7.13D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91831893751 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91831893751 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.494D-02-0.277D-02 0.204D-02 0.243D-01 0.631D-01 Coeff-Com: 0.241D+00 0.677D+00 Coeff: 0.323D-03-0.494D-02-0.277D-02 0.204D-02 0.243D-01 0.631D-01 Coeff: 0.241D+00 0.677D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=8.09D-07 DE=-4.64D-11 OVMax= 5.00D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91831893750 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.91831893751 IErMin= 9 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04 0.126D-03-0.811D-03-0.530D-02-0.146D-01-0.149D-01 Coeff-Com: 0.414D-01 0.360D+00 0.634D+00 Coeff: 0.253D-04 0.126D-03-0.811D-03-0.530D-02-0.146D-01-0.149D-01 Coeff: 0.414D-01 0.360D+00 0.634D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.01D-07 DE= 1.32D-11 OVMax= 2.58D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91831893750 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1268.91831893751 IErMin=10 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 5.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.742D-03-0.935D-04-0.320D-02-0.114D-01-0.155D-01 Coeff-Com: -0.113D-01 0.946D-01 0.375D+00 0.571D+00 Coeff: -0.295D-04 0.742D-03-0.935D-04-0.320D-02-0.114D-01-0.155D-01 Coeff: -0.113D-01 0.946D-01 0.375D+00 0.571D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=1.66D-07 DE=-5.00D-12 OVMax= 9.97D-07 SCF Done: E(RB+HF-LYP) = -1268.91831894 A.U. after 10 cycles Convg = 0.6266D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244836684488D+02 PE=-6.276293389618D+03 EE= 2.639353231215D+03 Leave Link 502 at Wed Jul 16 04:39:34 2008, MaxMem= 1009254400 cpu: 437.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:39:52 2008, MaxMem= 1009254400 cpu: 31.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:40:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:41:07 2008, MaxMem= 1009254400 cpu: 212.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.30580023D+00-2.83277575D-01 7.29396714D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101526 0.000004896 -0.000024174 2 6 0.000006099 -0.000001410 -0.000005364 3 6 0.000029220 -0.000004138 -0.000021577 4 6 -0.000059676 -0.000005963 0.000017491 5 6 0.000000509 0.000004589 0.000010458 6 7 -0.000176682 0.000025206 0.000030106 7 1 0.000004767 -0.000002823 -0.000038591 8 1 0.000020410 0.000014238 0.000010017 9 1 0.000058543 0.000008308 -0.000040980 10 1 -0.000032417 -0.000021508 -0.000015551 11 1 -0.000040210 0.000002490 0.000039977 12 47 0.000034131 0.000005750 0.000027489 13 47 0.000087855 0.000012477 -0.000028710 14 47 -0.000060437 -0.000027934 0.000061125 15 47 0.000088038 -0.000011189 -0.000068585 16 47 -0.000155739 0.000132755 0.000155424 17 47 0.000113320 -0.000017761 0.000021512 18 47 -0.000019257 -0.000117983 -0.000130068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176682 RMS 0.000061429 Leave Link 716 at Wed Jul 16 04:41:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192073 RMS 0.000044751 Search for a local minimum. Step number 36 out of a maximum of 98 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= 1.51D+00 RLast= 4.11D-02 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00105 0.00211 0.00269 0.00780 Eigenvalues --- 0.00956 0.01110 0.01220 0.01880 0.01936 Eigenvalues --- 0.01983 0.02028 0.02048 0.02105 0.02199 Eigenvalues --- 0.02612 0.02904 0.03490 0.04206 0.05841 Eigenvalues --- 0.07168 0.08097 0.08996 0.09465 0.10340 Eigenvalues --- 0.11162 0.15967 0.16033 0.16111 0.16156 Eigenvalues --- 0.16417 0.20904 0.22036 0.23353 0.23872 Eigenvalues --- 0.24589 0.26986 0.34976 0.35015 0.35323 Eigenvalues --- 0.35507 0.36480 0.41576 0.42459 0.45743 Eigenvalues --- 0.47425 0.53641 0.648321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.84232968D-06. Quartic linear search produced a step of 1.06346. Iteration 1 RMS(Cart)= 0.00919852 RMS(Int)= 0.00062246 Iteration 2 RMS(Cart)= 0.00021007 RMS(Int)= 0.00001918 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65404 -0.00005 -0.00017 -0.00011 -0.00028 2.65376 R2 2.57336 -0.00015 -0.00020 -0.00017 -0.00036 2.57300 R3 2.05196 -0.00003 -0.00007 -0.00007 -0.00015 2.05181 R4 2.66336 -0.00005 -0.00009 -0.00014 -0.00023 2.66313 R5 2.05258 -0.00007 -0.00023 -0.00014 -0.00038 2.05220 R6 2.65752 -0.00011 -0.00033 -0.00014 -0.00046 2.65706 R7 2.05499 -0.00004 -0.00011 -0.00009 -0.00019 2.05480 R8 2.65625 -0.00005 -0.00012 -0.00014 -0.00026 2.65599 R9 2.05272 -0.00004 -0.00010 -0.00006 -0.00017 2.05256 R10 2.57087 -0.00001 -0.00018 -0.00004 -0.00022 2.57065 R11 2.05331 -0.00005 -0.00016 -0.00012 -0.00028 2.05303 R12 4.30057 0.00000 0.00021 -0.00023 -0.00002 4.30054 R13 5.52496 -0.00001 0.00132 0.00000 0.00132 5.52627 R14 4.99494 -0.00001 0.00033 0.00005 0.00040 4.99533 R15 5.54640 0.00004 -0.00351 -0.00015 -0.00367 5.54272 R16 5.45420 -0.00008 -0.00091 -0.00218 -0.00309 5.45111 R17 5.28684 -0.00003 0.00038 0.00026 0.00063 5.28747 R18 5.38704 -0.00010 -0.00134 -0.00116 -0.00250 5.38453 R19 5.61623 0.00003 -0.00317 -0.00096 -0.00413 5.61210 R20 5.17806 -0.00019 -0.00028 -0.00191 -0.00220 5.17587 R21 5.11256 -0.00018 0.00212 -0.00118 0.00094 5.11349 A1 2.13032 0.00001 -0.00009 0.00007 -0.00002 2.13031 A2 2.12835 0.00000 0.00017 -0.00006 0.00011 2.12847 A3 2.02449 0.00000 -0.00008 -0.00001 -0.00009 2.02440 A4 2.07541 0.00002 0.00013 0.00000 0.00013 2.07554 A5 2.08856 -0.00002 -0.00005 -0.00003 -0.00008 2.08848 A6 2.11921 0.00000 -0.00008 0.00003 -0.00005 2.11915 A7 2.07538 -0.00002 -0.00005 -0.00004 -0.00010 2.07528 A8 2.10360 0.00002 0.00008 0.00004 0.00012 2.10372 A9 2.10421 0.00000 -0.00003 0.00000 -0.00002 2.10418 A10 2.07667 0.00000 -0.00007 0.00005 -0.00002 2.07665 A11 2.13362 0.00000 -0.00003 0.00012 0.00009 2.13371 A12 2.07288 0.00000 0.00010 -0.00017 -0.00007 2.07281 A13 2.12994 0.00001 0.00014 0.00000 0.00014 2.13008 A14 2.10483 -0.00002 -0.00008 -0.00021 -0.00029 2.10454 A15 2.04839 0.00001 -0.00006 0.00020 0.00014 2.04854 A16 2.07862 -0.00002 -0.00006 -0.00008 -0.00014 2.07849 A17 2.10147 0.00000 -0.00071 -0.00011 -0.00082 2.10065 A18 2.10303 0.00002 0.00078 0.00019 0.00098 2.10401 A19 2.02191 -0.00006 -0.00221 -0.00065 -0.00286 2.01906 A20 3.10697 -0.00007 -0.00289 -0.00061 -0.00353 3.10344 A21 2.12978 0.00008 0.00222 0.00091 0.00313 2.13291 A22 2.12982 -0.00003 0.00005 -0.00031 -0.00026 2.12955 A23 2.24700 0.00002 -0.00056 0.00033 -0.00023 2.24677 A24 2.71437 0.00000 0.00204 0.00085 0.00290 2.71727 A25 1.84856 0.00002 -0.00087 0.00009 -0.00070 1.84786 A26 2.54782 0.00001 -0.00191 -0.00084 -0.00277 2.54505 A27 2.74540 0.00003 0.00233 0.00146 0.00377 2.74917 A28 2.39111 -0.00004 0.00195 0.00062 0.00256 2.39367 A29 2.84966 0.00005 -0.00205 -0.00071 -0.00276 2.84690 D1 0.00545 0.00000 -0.00034 0.00010 -0.00024 0.00521 D2 -3.14036 0.00000 -0.00012 0.00009 -0.00003 -3.14039 D3 -3.12973 0.00000 -0.00037 -0.00024 -0.00060 -3.13033 D4 0.00765 0.00000 -0.00015 -0.00024 -0.00039 0.00726 D5 -0.00469 0.00000 0.00023 -0.00022 0.00001 -0.00468 D6 -3.13450 -0.00001 -0.00141 -0.00105 -0.00245 -3.13695 D7 3.13084 0.00000 0.00026 0.00010 0.00035 3.13120 D8 0.00104 -0.00001 -0.00138 -0.00073 -0.00211 -0.00107 D9 -0.00081 0.00000 0.00020 -0.00004 0.00016 -0.00065 D10 3.13811 0.00000 0.00023 -0.00001 0.00022 3.13834 D11 -3.13810 0.00000 -0.00002 -0.00004 -0.00006 -3.13816 D12 0.00082 0.00000 0.00001 -0.00001 0.00001 0.00082 D13 -0.00428 0.00000 0.00003 0.00011 0.00014 -0.00414 D14 3.13347 0.00000 0.00012 0.00039 0.00051 3.13398 D15 3.13999 0.00000 -0.00001 0.00008 0.00007 3.14006 D16 -0.00544 0.00000 0.00008 0.00036 0.00044 -0.00500 D17 0.00521 0.00000 -0.00014 -0.00024 -0.00038 0.00483 D18 3.13927 0.00000 -0.00009 0.00006 -0.00003 3.13923 D19 -3.13268 -0.00001 -0.00023 -0.00051 -0.00074 -3.13341 D20 0.00138 0.00000 -0.00018 -0.00022 -0.00039 0.00099 D21 -0.00073 0.00000 0.00001 0.00029 0.00031 -0.00042 D22 3.12906 0.00001 0.00164 0.00112 0.00276 3.13182 D23 -3.13502 0.00000 -0.00004 0.00001 -0.00003 -3.13505 D24 -0.00523 0.00001 0.00159 0.00083 0.00243 -0.00280 D25 0.16235 0.00001 -0.00247 -0.00185 -0.00435 0.15800 D26 0.38289 0.00000 0.02777 -0.07233 -0.04455 0.33834 D27 -2.91828 0.00000 -0.00351 -0.00108 -0.00457 -2.92285 D28 -2.96728 0.00000 -0.00412 -0.00269 -0.00684 -2.97413 D29 -2.74674 -0.00001 0.02612 -0.07317 -0.04705 -2.79379 D30 0.23527 -0.00001 -0.00517 -0.00192 -0.00706 0.22821 D31 0.45774 0.00001 0.00151 -0.00202 -0.00055 0.45719 D32 -0.22876 0.00004 0.00744 0.00020 0.00754 -0.22122 D33 -2.61914 -0.00001 0.00047 -0.00119 -0.00070 -2.61984 D34 2.97755 0.00003 0.00640 0.00103 0.00739 2.98493 D35 2.73438 0.00000 0.00193 0.00257 0.00450 2.73887 D36 -0.69764 0.00004 0.01231 0.00817 0.02053 -0.67711 D37 -0.30629 0.00005 0.00352 0.00308 0.00664 -0.29965 D38 0.20990 0.00002 -0.00679 -0.00182 -0.00864 0.20127 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.043744 0.001800 NO RMS Displacement 0.009145 0.001200 NO Predicted change in Energy=-1.485529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:41:29 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919509 0.360295 -0.333111 2 6 0 0.702893 0.602720 1.033048 3 6 0 1.804161 0.925901 1.850848 4 6 0 3.083703 0.994171 1.271967 5 6 0 3.224457 0.733193 -0.101888 6 7 0 2.160381 0.421970 -0.890168 7 1 0 1.666034 1.121601 2.911489 8 1 0 0.105742 0.117680 -1.009737 9 1 0 -0.303447 0.541928 1.436696 10 1 0 3.968616 1.245099 1.849655 11 1 0 4.200619 0.780817 -0.576383 12 47 0 2.443999 0.027245 -3.113407 13 47 0 -0.012261 -0.190260 -4.685497 14 47 0 2.675206 -0.413016 -5.709627 15 47 0 5.092609 -0.394456 -4.300846 16 47 0 7.838156 -1.156371 -4.320299 17 47 0 7.052929 0.423758 -2.225433 18 47 0 7.035420 1.878249 0.056295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404309 0.000000 3 C 2.423263 1.409268 0.000000 4 C 2.767998 2.424577 1.406055 0.000000 5 C 2.346338 2.768283 2.422304 1.405490 0.000000 6 N 1.361573 2.419857 2.809629 2.419663 1.360331 7 H 3.415306 2.173803 1.087352 2.171187 3.414672 8 H 1.085771 2.182847 3.423565 3.852617 3.305968 9 H 2.158895 1.085977 2.181965 3.421176 3.853560 10 H 3.852844 3.427018 2.187865 1.086167 2.150429 11 H 3.316881 3.854358 3.414017 2.170120 1.086418 12 Ag 3.188265 4.533841 5.085352 4.536042 3.190097 13 Ag 4.484927 5.817390 6.875247 6.817570 5.686702 14 Ag 5.708538 7.098268 7.727368 7.133703 5.749975 15 Ag 5.807523 6.979570 7.099336 6.084426 4.732106 16 Ag 8.128076 9.092014 8.878514 7.648732 6.530824 17 Ag 6.419015 7.139516 6.664667 5.320896 4.388894 18 Ag 6.313493 6.533140 5.611903 4.227945 3.982413 6 7 8 9 10 6 N 0.000000 7 H 3.896981 0.000000 8 H 2.080488 4.338015 0.000000 9 H 3.391038 2.527823 2.516437 0.000000 10 H 3.384360 2.538627 4.936496 4.349196 0.000000 11 H 2.095185 4.324986 4.170798 4.939247 2.480937 12 Ag 2.275750 6.172699 3.146594 5.340112 5.332881 13 Ag 4.415849 7.889984 3.690524 6.172693 7.785619 14 Ag 4.918275 8.814597 5.382634 7.800912 7.846338 15 Ag 4.571349 8.127583 5.996876 7.931810 6.463758 16 Ag 6.818657 9.776656 8.507247 10.114984 7.668685 17 Ag 5.071485 7.476202 7.059392 8.218359 5.176286 18 Ag 5.175185 6.128209 7.228863 7.586186 3.608643 11 12 13 14 15 11 H 0.000000 12 Ag 3.176487 0.000000 13 Ag 5.964575 2.924378 0.000000 14 Ag 5.486558 2.643416 2.884604 0.000000 15 Ag 4.006062 2.933083 5.123412 2.798008 0.000000 16 Ag 5.567879 5.652828 7.918067 5.398043 2.849373 17 Ag 3.313991 4.710410 7.506387 5.657231 2.969793 18 Ag 3.104953 5.878297 8.742604 7.583352 5.284352 16 17 18 16 Ag 0.000000 17 Ag 2.738950 0.000000 18 Ag 5.385896 2.705944 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1384509 0.0739731 0.0497470 Leave Link 202 at Wed Jul 16 04:41:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.7250933812 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:41:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18410. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:42:07 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:42:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.2099787805 Leave Link 401 at Wed Jul 16 04:42:37 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91829163870 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91829163870 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 9.19D-06 BMatP= 9.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=1.63D-03 OVMax= 2.26D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91832034761 Delta-E= -0.000028708915 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91832034761 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 9.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.104D+01 Coeff: -0.434D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=3.04D-04 DE=-2.87D-05 OVMax= 8.41D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91832042935 Delta-E= -0.000000081732 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832042935 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-01 0.621D+00 0.421D+00 Coeff: -0.414D-01 0.621D+00 0.421D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=2.62D-04 DE=-8.17D-08 OVMax= 5.55D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91832097521 Delta-E= -0.000000545866 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91832097521 IErMin= 4 ErrMin= 7.48D-06 ErrMax= 7.48D-06 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.188D+00 0.217D+00 0.611D+00 Coeff: -0.156D-01 0.188D+00 0.217D+00 0.611D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=5.29D-05 DE=-5.46D-07 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91832100579 Delta-E= -0.000000030578 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91832100579 IErMin= 5 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.241D-01 0.684D-01 0.349D+00 0.561D+00 Coeff: -0.324D-02 0.241D-01 0.684D-01 0.349D+00 0.561D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=2.05D-05 DE=-3.06D-08 OVMax= 4.99D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91832100982 Delta-E= -0.000000004034 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91832100982 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 6.30D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-03-0.170D-01 0.105D-01 0.140D+00 0.363D+00 0.502D+00 Coeff: 0.528D-03-0.170D-01 0.105D-01 0.140D+00 0.363D+00 0.502D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=6.74D-06 DE=-4.03D-09 OVMax= 2.13D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91832101072 Delta-E= -0.000000000896 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91832101072 IErMin= 7 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 6.43D-11 BMatP= 6.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-03-0.144D-01-0.210D-02 0.454D-01 0.159D+00 0.303D+00 Coeff-Com: 0.508D+00 Coeff: 0.770D-03-0.144D-01-0.210D-02 0.454D-01 0.159D+00 0.303D+00 Coeff: 0.508D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=2.09D-06 DE=-8.96D-10 OVMax= 9.85D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91832101083 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91832101083 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 6.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.469D-02-0.264D-02 0.141D-02 0.235D-01 0.705D-01 Coeff-Com: 0.238D+00 0.674D+00 Coeff: 0.313D-03-0.469D-02-0.264D-02 0.141D-02 0.235D-01 0.705D-01 Coeff: 0.238D+00 0.674D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=9.75D-07 DE=-1.09D-10 OVMax= 6.18D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91832101085 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91832101085 IErMin= 9 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-04 0.429D-04-0.758D-03-0.532D-02-0.134D-01-0.115D-01 Coeff-Com: 0.361D-01 0.356D+00 0.639D+00 Coeff: 0.247D-04 0.429D-04-0.758D-03-0.532D-02-0.134D-01-0.115D-01 Coeff: 0.361D-01 0.356D+00 0.639D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=4.94D-07 DE=-1.68D-11 OVMax= 3.38D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91832101083 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91832101085 IErMin=10 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.649D-03-0.109D-03-0.317D-02-0.105D-01-0.144D-01 Coeff-Com: -0.141D-01 0.887D-01 0.369D+00 0.584D+00 Coeff: -0.269D-04 0.649D-03-0.109D-03-0.317D-02-0.105D-01-0.144D-01 Coeff: -0.141D-01 0.887D-01 0.369D+00 0.584D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=2.12D-07 DE= 1.91D-11 OVMax= 1.33D-06 SCF Done: E(RB+HF-LYP) = -1268.91832101 A.U. after 10 cycles Convg = 0.8880D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244869339731D+02 PE=-6.276668732997D+03 EE= 2.639538384632D+03 Leave Link 502 at Wed Jul 16 04:44:38 2008, MaxMem= 1009254400 cpu: 435.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18410. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:44:56 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:45:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:46:11 2008, MaxMem= 1009254400 cpu: 213.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.30890760D+00-2.67220773D-01 7.28795100D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004628 -0.000024079 -0.000053941 2 6 -0.000020198 0.000009427 0.000039881 3 6 -0.000056228 0.000002902 0.000047720 4 6 0.000054639 0.000002174 0.000010745 5 6 0.000057950 -0.000005253 -0.000038391 6 7 -0.000086853 0.000006619 -0.000049537 7 1 -0.000018677 0.000004816 0.000030202 8 1 -0.000037853 0.000004369 -0.000016421 9 1 -0.000070959 -0.000000521 0.000010816 10 1 0.000019187 0.000007074 0.000017331 11 1 0.000064640 -0.000002915 -0.000027236 12 47 0.000062846 0.000033485 0.000025524 13 47 0.000021239 0.000010252 -0.000043810 14 47 -0.000044217 -0.000015085 0.000079526 15 47 0.000030204 -0.000030281 -0.000104589 16 47 -0.000068974 0.000080085 0.000095675 17 47 0.000133955 0.000032698 0.000121817 18 47 -0.000036072 -0.000115766 -0.000145310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145310 RMS 0.000054827 Leave Link 716 at Wed Jul 16 04:46:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189195 RMS 0.000043223 Search for a local minimum. Step number 37 out of a maximum of 98 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= 1.40D+00 RLast= 7.19D-02 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00083 0.00215 0.00267 0.00808 Eigenvalues --- 0.00927 0.01094 0.01221 0.01845 0.01926 Eigenvalues --- 0.01977 0.02027 0.02047 0.02107 0.02199 Eigenvalues --- 0.02590 0.02822 0.03568 0.04191 0.05628 Eigenvalues --- 0.07057 0.07516 0.08732 0.09014 0.10121 Eigenvalues --- 0.10625 0.15965 0.16035 0.16118 0.16158 Eigenvalues --- 0.16447 0.20581 0.22042 0.23386 0.23915 Eigenvalues --- 0.24718 0.27074 0.34980 0.35016 0.35325 Eigenvalues --- 0.35506 0.37047 0.41571 0.42527 0.45745 Eigenvalues --- 0.47998 0.53999 0.849111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31567089D-06. Quartic linear search produced a step of 0.62046. Iteration 1 RMS(Cart)= 0.00933996 RMS(Int)= 0.00008230 Iteration 2 RMS(Cart)= 0.00008043 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00009 -0.00018 0.00005 -0.00012 2.65364 R2 2.57300 0.00007 -0.00023 0.00000 -0.00023 2.57277 R3 2.05181 0.00003 -0.00009 0.00002 -0.00007 2.05174 R4 2.66313 0.00006 -0.00014 0.00002 -0.00013 2.66300 R5 2.05220 0.00007 -0.00023 0.00003 -0.00021 2.05199 R6 2.65706 0.00013 -0.00029 0.00005 -0.00024 2.65682 R7 2.05480 0.00003 -0.00012 0.00002 -0.00010 2.05469 R8 2.65599 0.00009 -0.00016 0.00003 -0.00014 2.65586 R9 2.05256 0.00003 -0.00010 0.00002 -0.00008 2.05248 R10 2.57065 0.00008 -0.00013 0.00002 -0.00011 2.57054 R11 2.05303 0.00007 -0.00017 0.00005 -0.00013 2.05290 R12 4.30054 0.00000 -0.00001 -0.00008 -0.00009 4.30045 R13 5.52627 0.00003 0.00082 0.00086 0.00167 5.52795 R14 4.99533 -0.00003 0.00025 -0.00038 -0.00012 4.99521 R15 5.54272 0.00007 -0.00228 0.00065 -0.00164 5.54108 R16 5.45111 -0.00005 -0.00192 -0.00073 -0.00265 5.44846 R17 5.28747 -0.00002 0.00039 0.00017 0.00056 5.28803 R18 5.38453 -0.00003 -0.00155 -0.00048 -0.00203 5.38250 R19 5.61210 0.00005 -0.00256 0.00120 -0.00136 5.61073 R20 5.17587 -0.00011 -0.00136 -0.00117 -0.00253 5.17333 R21 5.11349 -0.00019 0.00058 -0.00128 -0.00070 5.11279 A1 2.13031 0.00001 -0.00001 0.00000 -0.00001 2.13030 A2 2.12847 -0.00002 0.00007 -0.00002 0.00005 2.12852 A3 2.02440 0.00001 -0.00006 0.00001 -0.00004 2.02435 A4 2.07554 -0.00001 0.00008 0.00000 0.00008 2.07563 A5 2.08848 0.00000 -0.00005 -0.00003 -0.00008 2.08840 A6 2.11915 0.00001 -0.00003 0.00003 0.00000 2.11915 A7 2.07528 0.00000 -0.00006 -0.00001 -0.00008 2.07520 A8 2.10372 -0.00001 0.00008 0.00002 0.00009 2.10381 A9 2.10418 0.00001 -0.00001 0.00000 -0.00002 2.10417 A10 2.07665 0.00001 -0.00001 0.00002 0.00000 2.07666 A11 2.13371 0.00000 0.00006 -0.00001 0.00005 2.13376 A12 2.07281 -0.00001 -0.00004 -0.00001 -0.00005 2.07276 A13 2.13008 -0.00003 0.00009 -0.00001 0.00008 2.13016 A14 2.10454 0.00002 -0.00018 0.00000 -0.00017 2.10437 A15 2.04854 0.00002 0.00009 0.00001 0.00010 2.04864 A16 2.07849 0.00002 -0.00009 0.00001 -0.00007 2.07841 A17 2.10065 0.00002 -0.00051 -0.00018 -0.00069 2.09996 A18 2.10401 -0.00005 0.00061 0.00017 0.00078 2.10479 A19 2.01906 -0.00005 -0.00177 -0.00099 -0.00276 2.01630 A20 3.10344 -0.00006 -0.00219 -0.00148 -0.00369 3.09975 A21 2.13291 0.00007 0.00194 0.00132 0.00327 2.13618 A22 2.12955 -0.00002 -0.00016 -0.00025 -0.00042 2.12914 A23 2.24677 0.00004 -0.00014 0.00049 0.00034 2.24712 A24 2.71727 0.00000 0.00180 0.00117 0.00297 2.72024 A25 1.84786 0.00001 -0.00043 -0.00051 -0.00086 1.84700 A26 2.54505 0.00002 -0.00172 0.00020 -0.00155 2.54350 A27 2.74917 0.00001 0.00234 0.00023 0.00256 2.75174 A28 2.39367 -0.00009 0.00159 0.00005 0.00164 2.39531 A29 2.84690 0.00009 -0.00171 0.00010 -0.00161 2.84528 D1 0.00521 0.00000 -0.00015 -0.00018 -0.00033 0.00488 D2 -3.14039 0.00000 -0.00002 -0.00016 -0.00018 -3.14056 D3 -3.13033 0.00000 -0.00037 0.00003 -0.00034 -3.13067 D4 0.00726 0.00000 -0.00024 0.00006 -0.00019 0.00707 D5 -0.00468 0.00000 0.00001 0.00013 0.00014 -0.00455 D6 -3.13695 0.00000 -0.00152 -0.00035 -0.00187 -3.13882 D7 3.13120 0.00000 0.00022 -0.00007 0.00015 3.13135 D8 -0.00107 0.00000 -0.00131 -0.00055 -0.00186 -0.00292 D9 -0.00065 0.00000 0.00010 0.00013 0.00022 -0.00043 D10 3.13834 0.00000 0.00014 0.00003 0.00017 3.13851 D11 -3.13816 0.00000 -0.00004 0.00010 0.00007 -3.13810 D12 0.00082 0.00000 0.00001 0.00001 0.00001 0.00084 D13 -0.00414 0.00000 0.00009 -0.00003 0.00006 -0.00408 D14 3.13398 0.00000 0.00032 -0.00007 0.00024 3.13423 D15 3.14006 0.00000 0.00005 0.00006 0.00011 3.14017 D16 -0.00500 0.00000 0.00027 0.00002 0.00030 -0.00471 D17 0.00483 0.00000 -0.00024 -0.00002 -0.00026 0.00457 D18 3.13923 0.00000 -0.00002 -0.00008 -0.00010 3.13913 D19 -3.13341 0.00000 -0.00046 0.00002 -0.00044 -3.13385 D20 0.00099 0.00000 -0.00024 -0.00004 -0.00028 0.00071 D21 -0.00042 0.00000 0.00019 -0.00003 0.00016 -0.00026 D22 3.13182 0.00000 0.00171 0.00045 0.00217 3.13399 D23 -3.13505 0.00000 -0.00002 0.00003 0.00001 -3.13504 D24 -0.00280 0.00000 0.00151 0.00050 0.00201 -0.00079 D25 0.15800 0.00000 -0.00270 -0.00109 -0.00381 0.15419 D26 0.33834 0.00000 -0.02764 0.03210 0.00446 0.34280 D27 -2.92285 0.00000 -0.00283 -0.00261 -0.00542 -2.92827 D28 -2.97413 0.00000 -0.00424 -0.00157 -0.00584 -2.97997 D29 -2.79379 0.00000 -0.02919 0.03162 0.00243 -2.79136 D30 0.22821 -0.00001 -0.00438 -0.00310 -0.00746 0.22075 D31 0.45719 -0.00001 -0.00034 -0.00190 -0.00227 0.45492 D32 -0.22122 0.00003 0.00468 0.00349 0.00808 -0.21315 D33 -2.61984 -0.00002 -0.00043 -0.00350 -0.00392 -2.62376 D34 2.98493 0.00002 0.00458 0.00188 0.00643 2.99136 D35 2.73887 0.00000 0.00279 0.00309 0.00586 2.74473 D36 -0.67711 0.00004 0.01274 0.00456 0.01733 -0.65978 D37 -0.29965 0.00005 0.00412 0.00251 0.00665 -0.29300 D38 0.20127 0.00001 -0.00536 -0.00144 -0.00682 0.19444 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.045813 0.001800 NO RMS Displacement 0.009353 0.001200 NO Predicted change in Energy=-1.007882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:46:33 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919840 0.363710 -0.334498 2 6 0 0.701126 0.607127 1.031084 3 6 0 1.801269 0.929094 1.850762 4 6 0 3.081800 0.995457 1.274163 5 6 0 3.224611 0.733925 -0.099302 6 7 0 2.161650 0.423652 -0.889358 7 1 0 1.661556 1.125365 2.911032 8 1 0 0.107045 0.121651 -1.012431 9 1 0 -0.305937 0.547860 1.432854 10 1 0 3.966055 1.245158 1.853308 11 1 0 4.201674 0.780223 -0.571912 12 47 0 2.447656 0.023576 -3.111284 13 47 0 -0.012219 -0.205035 -4.677784 14 47 0 2.672251 -0.420606 -5.707352 15 47 0 5.093691 -0.390061 -4.305140 16 47 0 7.842486 -1.135595 -4.338266 17 47 0 7.054663 0.421017 -2.228573 18 47 0 7.039509 1.854005 0.066299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404244 0.000000 3 C 2.423208 1.409201 0.000000 4 C 2.767846 2.424355 1.405927 0.000000 5 C 2.346134 2.768000 2.422136 1.405418 0.000000 6 N 1.361454 2.419689 2.809556 2.419600 1.360274 7 H 3.415220 2.173753 1.087297 2.171016 3.414451 8 H 1.085735 2.182790 3.423482 3.852430 3.305738 9 H 2.158697 1.085867 2.181812 3.420861 3.853166 10 H 3.852645 3.426792 2.187740 1.086124 2.150298 11 H 3.316668 3.854010 3.413716 2.169893 1.086350 12 Ag 3.187547 4.533223 5.085241 4.536390 3.190657 13 Ag 4.478431 5.810305 6.870000 6.814676 5.685175 14 Ag 5.705581 7.095639 7.726926 7.135441 5.752240 15 Ag 5.809923 6.983144 7.104600 6.090647 4.737708 16 Ag 8.136406 9.103077 8.891755 7.661910 6.541307 17 Ag 6.420815 7.143349 6.670627 5.327549 4.393291 18 Ag 6.311257 6.531509 5.610609 4.226050 3.979378 6 7 8 9 10 6 N 0.000000 7 H 3.896853 0.000000 8 H 2.080325 4.337916 0.000000 9 H 3.390735 2.527756 2.516273 0.000000 10 H 3.384224 2.538474 4.936263 4.348899 0.000000 11 H 2.095141 4.324607 4.170583 4.938789 2.480599 12 Ag 2.275701 6.172535 3.145356 5.339133 5.333382 13 Ag 4.412836 7.884264 3.681815 6.163848 7.783629 14 Ag 4.917982 8.814084 5.377417 7.796799 7.849349 15 Ag 4.574555 8.133216 5.997534 7.934750 6.470856 16 Ag 6.826281 9.791229 8.513454 10.126038 7.683117 17 Ag 5.072976 7.483131 7.059605 8.221957 5.184636 18 Ag 5.172301 6.127463 7.226602 7.584792 3.606967 11 12 13 14 15 11 H 0.000000 12 Ag 3.177657 0.000000 13 Ag 5.965385 2.925264 0.000000 14 Ag 5.491254 2.643352 2.883203 0.000000 15 Ag 4.012761 2.932215 5.122832 2.798303 0.000000 16 Ag 5.577750 5.652729 7.916918 5.396010 2.848296 17 Ag 3.318599 4.707616 7.505425 5.658248 2.969073 18 Ag 3.100585 5.876446 8.744875 7.588270 5.285028 16 17 18 16 Ag 0.000000 17 Ag 2.737611 0.000000 18 Ag 5.383557 2.705573 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1384910 0.0740378 0.0496975 Leave Link 202 at Wed Jul 16 04:46:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.8145257659 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:46:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:47:11 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:47:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.0408762128 Leave Link 401 at Wed Jul 16 04:47:42 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91829231009 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91829231009 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.12D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=1.73D-03 OVMax= 2.32D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91832188779 Delta-E= -0.000029577697 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91832188779 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.105D+01 Coeff: -0.508D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.81D-04 DE=-2.96D-05 OVMax= 7.33D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91832211270 Delta-E= -0.000000224915 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832211270 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.601D+00 0.441D+00 Coeff: -0.418D-01 0.601D+00 0.441D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=2.19D-04 DE=-2.25D-07 OVMax= 4.94D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91832249181 Delta-E= -0.000000379104 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91832249181 IErMin= 4 ErrMin= 7.17D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.165D+00 0.238D+00 0.612D+00 Coeff: -0.144D-01 0.165D+00 0.238D+00 0.612D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=5.05D-05 DE=-3.79D-07 OVMax= 1.81D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91832252397 Delta-E= -0.000000032165 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91832252397 IErMin= 5 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.191D-01 0.811D-01 0.346D+00 0.557D+00 Coeff: -0.295D-02 0.191D-01 0.811D-01 0.346D+00 0.557D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.82D-05 DE=-3.22D-08 OVMax= 4.58D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91832252766 Delta-E= -0.000000003685 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91832252766 IErMin= 6 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.173D-01 0.147D-01 0.133D+00 0.356D+00 0.513D+00 Coeff: 0.611D-03-0.173D-01 0.147D-01 0.133D+00 0.356D+00 0.513D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=6.38D-06 DE=-3.69D-09 OVMax= 2.00D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91832252841 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91832252841 IErMin= 7 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 5.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.135D-01 0.161D-03 0.443D-01 0.159D+00 0.314D+00 Coeff-Com: 0.495D+00 Coeff: 0.741D-03-0.135D-01 0.161D-03 0.443D-01 0.159D+00 0.314D+00 Coeff: 0.495D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.86D-08 MaxDP=1.97D-06 DE=-7.59D-10 OVMax= 8.80D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91832252847 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91832252847 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.384D-02-0.214D-02 0.494D-03 0.190D-01 0.672D-01 Coeff-Com: 0.234D+00 0.685D+00 Coeff: 0.265D-03-0.384D-02-0.214D-02 0.494D-03 0.190D-01 0.672D-01 Coeff: 0.234D+00 0.685D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=9.61D-07 DE=-5.87D-11 OVMax= 5.88D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91832252848 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91832252848 IErMin= 9 ErrMin= 7.92D-08 ErrMax= 7.92D-08 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 4.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-04-0.114D-03-0.901D-03-0.443D-02-0.110D-01-0.596D-02 Coeff-Com: 0.528D-01 0.358D+00 0.611D+00 Coeff: 0.312D-04-0.114D-03-0.901D-03-0.443D-02-0.110D-01-0.596D-02 Coeff: 0.528D-01 0.358D+00 0.611D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.28D-07 DE=-1.00D-11 OVMax= 2.83D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91832252849 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91832252849 IErMin=10 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 9.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.569D-03-0.201D-03-0.259D-02-0.921D-02-0.135D-01 Coeff-Com: -0.132D-01 0.663D-01 0.355D+00 0.617D+00 Coeff: -0.253D-04 0.569D-03-0.201D-03-0.259D-02-0.921D-02-0.135D-01 Coeff: -0.132D-01 0.663D-01 0.355D+00 0.617D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.30D-07 DE=-3.18D-12 OVMax= 1.42D-06 SCF Done: E(RB+HF-LYP) = -1268.91832253 A.U. after 10 cycles Convg = 0.9122D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244887429814D+02 PE=-6.276848583646D+03 EE= 2.639626992370D+03 Leave Link 502 at Wed Jul 16 04:49:43 2008, MaxMem= 1009254400 cpu: 436.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18413. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:50:01 2008, MaxMem= 1009254400 cpu: 31.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:50:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:51:16 2008, MaxMem= 1009254400 cpu: 212.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.31211769D+00-2.49869982D-01 7.28350133D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080527 -0.000014157 -0.000057781 2 6 -0.000031158 0.000007859 0.000059127 3 6 -0.000104696 0.000014827 0.000075955 4 6 0.000117009 0.000005273 0.000003907 5 6 0.000084386 -0.000002708 -0.000069260 6 7 -0.000023099 -0.000032365 -0.000081344 7 1 -0.000032914 0.000007294 0.000067199 8 1 -0.000065930 -0.000008893 -0.000030546 9 1 -0.000141309 -0.000007913 0.000041857 10 1 0.000048576 0.000018505 0.000035430 11 1 0.000121670 -0.000010910 -0.000060835 12 47 0.000097755 0.000069083 0.000028547 13 47 -0.000027963 0.000010910 -0.000054566 14 47 -0.000023020 -0.000020427 0.000074315 15 47 -0.000025829 -0.000029175 -0.000112358 16 47 0.000002324 0.000022718 0.000026816 17 47 0.000128047 0.000047588 0.000153111 18 47 -0.000043323 -0.000077510 -0.000099575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153111 RMS 0.000064048 Leave Link 716 at Wed Jul 16 04:51:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258986 RMS 0.000061797 Search for a local minimum. Step number 38 out of a maximum of 98 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= 1.51D+00 RLast= 2.85D-02 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00058 0.00208 0.00267 0.00788 Eigenvalues --- 0.00972 0.01111 0.01226 0.01774 0.01923 Eigenvalues --- 0.01974 0.02030 0.02049 0.02107 0.02199 Eigenvalues --- 0.02275 0.02794 0.03527 0.04133 0.05704 Eigenvalues --- 0.06422 0.07590 0.08626 0.09063 0.09997 Eigenvalues --- 0.10543 0.15963 0.16034 0.16140 0.16148 Eigenvalues --- 0.16486 0.20138 0.22053 0.23379 0.23935 Eigenvalues --- 0.24660 0.27025 0.34981 0.35015 0.35325 Eigenvalues --- 0.35505 0.37265 0.41568 0.42559 0.45733 Eigenvalues --- 0.47948 0.54248 1.065211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37418356D-06. Quartic linear search produced a step of 1.00266. Iteration 1 RMS(Cart)= 0.01382106 RMS(Int)= 0.00080361 Iteration 2 RMS(Cart)= 0.00036541 RMS(Int)= 0.00004362 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65364 0.00016 -0.00012 0.00006 -0.00007 2.65357 R2 2.57277 0.00021 -0.00023 0.00004 -0.00019 2.57259 R3 2.05174 0.00007 -0.00007 0.00002 -0.00005 2.05169 R4 2.66300 0.00012 -0.00013 -0.00001 -0.00013 2.66287 R5 2.05199 0.00014 -0.00021 0.00006 -0.00015 2.05184 R6 2.65682 0.00026 -0.00024 0.00008 -0.00017 2.65665 R7 2.05469 0.00007 -0.00010 0.00003 -0.00008 2.05462 R8 2.65586 0.00015 -0.00014 0.00003 -0.00011 2.65575 R9 2.05248 0.00007 -0.00008 0.00004 -0.00005 2.05243 R10 2.57054 0.00013 -0.00011 0.00003 -0.00008 2.57046 R11 2.05290 0.00014 -0.00013 0.00007 -0.00006 2.05284 R12 4.30045 0.00001 -0.00009 -0.00004 -0.00013 4.30032 R13 5.52795 0.00006 0.00168 0.00198 0.00367 5.53161 R14 4.99521 -0.00003 -0.00012 -0.00014 -0.00023 4.99498 R15 5.54108 0.00007 -0.00164 -0.00064 -0.00230 5.53879 R16 5.44846 -0.00002 -0.00265 -0.00210 -0.00476 5.44371 R17 5.28803 -0.00002 0.00056 0.00055 0.00110 5.28913 R18 5.38250 0.00002 -0.00204 0.00033 -0.00171 5.38079 R19 5.61073 0.00007 -0.00137 -0.00024 -0.00161 5.60912 R20 5.17333 -0.00002 -0.00254 -0.00041 -0.00294 5.17039 R21 5.11279 -0.00013 -0.00070 -0.00074 -0.00145 5.11135 A1 2.13030 0.00000 -0.00001 0.00002 0.00001 2.13031 A2 2.12852 -0.00003 0.00005 -0.00001 0.00004 2.12856 A3 2.02435 0.00002 -0.00004 -0.00001 -0.00005 2.02430 A4 2.07563 -0.00003 0.00008 -0.00002 0.00006 2.07568 A5 2.08840 0.00001 -0.00008 -0.00001 -0.00009 2.08831 A6 2.11915 0.00002 0.00000 0.00004 0.00003 2.11919 A7 2.07520 0.00002 -0.00008 0.00000 -0.00008 2.07513 A8 2.10381 -0.00003 0.00009 -0.00001 0.00008 2.10389 A9 2.10417 0.00001 -0.00002 0.00001 0.00000 2.10416 A10 2.07666 0.00002 0.00000 0.00003 0.00003 2.07669 A11 2.13376 -0.00001 0.00005 0.00006 0.00011 2.13386 A12 2.07276 -0.00001 -0.00005 -0.00009 -0.00014 2.07262 A13 2.13016 -0.00005 0.00008 -0.00003 0.00004 2.13020 A14 2.10437 0.00004 -0.00017 -0.00005 -0.00023 2.10414 A15 2.04864 0.00002 0.00010 0.00009 0.00019 2.04883 A16 2.07841 0.00005 -0.00007 0.00001 -0.00007 2.07834 A17 2.09996 0.00004 -0.00069 0.00008 -0.00062 2.09935 A18 2.10479 -0.00009 0.00078 -0.00009 0.00069 2.10548 A19 2.01630 -0.00004 -0.00277 -0.00113 -0.00392 2.01237 A20 3.09975 -0.00005 -0.00370 -0.00147 -0.00519 3.09456 A21 2.13618 0.00006 0.00328 0.00151 0.00480 2.14098 A22 2.12914 -0.00002 -0.00042 -0.00039 -0.00082 2.12832 A23 2.24712 0.00004 0.00034 0.00066 0.00100 2.24811 A24 2.72024 0.00000 0.00298 0.00219 0.00515 2.72539 A25 1.84700 0.00000 -0.00086 -0.00035 -0.00101 1.84600 A26 2.54350 0.00002 -0.00155 -0.00102 -0.00265 2.54085 A27 2.75174 0.00000 0.00257 0.00149 0.00408 2.75582 A28 2.39531 -0.00011 0.00164 0.00076 0.00240 2.39771 A29 2.84528 0.00011 -0.00162 -0.00089 -0.00251 2.84277 D1 0.00488 0.00000 -0.00033 0.00012 -0.00021 0.00468 D2 -3.14056 0.00000 -0.00018 0.00017 -0.00001 -3.14057 D3 -3.13067 0.00000 -0.00034 -0.00020 -0.00054 -3.13121 D4 0.00707 0.00000 -0.00019 -0.00016 -0.00035 0.00672 D5 -0.00455 0.00000 0.00014 -0.00005 0.00008 -0.00446 D6 -3.13882 0.00001 -0.00187 0.00016 -0.00172 -3.14053 D7 3.13135 0.00000 0.00015 0.00025 0.00040 3.13175 D8 -0.00292 0.00001 -0.00186 0.00047 -0.00140 -0.00432 D9 -0.00043 -0.00001 0.00022 -0.00016 0.00007 -0.00036 D10 3.13851 0.00000 0.00017 -0.00001 0.00016 3.13867 D11 -3.13810 0.00000 0.00007 -0.00020 -0.00013 -3.13823 D12 0.00084 0.00000 0.00001 -0.00005 -0.00004 0.00080 D13 -0.00408 0.00000 0.00006 0.00012 0.00018 -0.00390 D14 3.13423 0.00000 0.00024 0.00019 0.00044 3.13466 D15 3.14017 0.00000 0.00011 -0.00002 0.00009 3.14026 D16 -0.00471 0.00000 0.00030 0.00005 0.00035 -0.00436 D17 0.00457 0.00000 -0.00026 -0.00006 -0.00031 0.00426 D18 3.13913 0.00000 -0.00010 0.00001 -0.00009 3.13904 D19 -3.13385 0.00001 -0.00044 -0.00012 -0.00056 -3.13441 D20 0.00071 0.00001 -0.00028 -0.00006 -0.00034 0.00037 D21 -0.00026 -0.00001 0.00016 0.00002 0.00018 -0.00008 D22 3.13399 -0.00001 0.00217 -0.00019 0.00198 3.13597 D23 -3.13504 -0.00001 0.00001 -0.00004 -0.00003 -3.13507 D24 -0.00079 -0.00001 0.00202 -0.00025 0.00177 0.00098 D25 0.15419 0.00000 -0.00382 -0.00344 -0.00733 0.14686 D26 0.34280 0.00000 0.00447 -0.05470 -0.05022 0.29259 D27 -2.92827 -0.00001 -0.00544 -0.00310 -0.00849 -2.93676 D28 -2.97997 0.00000 -0.00586 -0.00323 -0.00915 -2.98912 D29 -2.79136 0.00000 0.00244 -0.05449 -0.05204 -2.84339 D30 0.22075 -0.00001 -0.00748 -0.00289 -0.01031 0.21044 D31 0.45492 -0.00002 -0.00228 -0.00488 -0.00725 0.44767 D32 -0.21315 0.00002 0.00810 0.00175 0.00961 -0.20354 D33 -2.62376 -0.00002 -0.00393 -0.00450 -0.00840 -2.63215 D34 2.99136 0.00001 0.00644 0.00213 0.00847 2.99983 D35 2.74473 0.00000 0.00588 0.00588 0.01169 2.75642 D36 -0.65978 0.00003 0.01738 0.01135 0.02886 -0.63092 D37 -0.29300 0.00003 0.00667 0.00407 0.01078 -0.28222 D38 0.19444 0.00000 -0.00684 -0.00353 -0.01041 0.18404 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.062670 0.001800 NO RMS Displacement 0.013742 0.001200 NO Predicted change in Energy=-1.186757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:51:38 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919747 0.369347 -0.336418 2 6 0 0.697991 0.614434 1.028338 3 6 0 1.796714 0.933725 1.850842 4 6 0 3.078927 0.995906 1.277736 5 6 0 3.224727 0.733225 -0.095136 6 7 0 2.163133 0.425391 -0.887906 7 1 0 1.654707 1.131058 2.910568 8 1 0 0.108221 0.128720 -1.016337 9 1 0 -0.310287 0.558274 1.427279 10 1 0 3.962430 1.242999 1.859097 11 1 0 4.203286 0.776469 -0.564857 12 47 0 2.453110 0.019302 -3.108152 13 47 0 -0.012025 -0.225086 -4.667611 14 47 0 2.667880 -0.435091 -5.703160 15 47 0 5.095371 -0.384006 -4.310880 16 47 0 7.849792 -1.103632 -4.365015 17 47 0 7.058045 0.418644 -2.233865 18 47 0 7.046957 1.820842 0.079077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404208 0.000000 3 C 2.423159 1.409132 0.000000 4 C 2.767693 2.424164 1.405840 0.000000 5 C 2.345965 2.767796 2.422034 1.405360 0.000000 6 N 1.361355 2.419580 2.809521 2.419540 1.360231 7 H 3.415155 2.173705 1.087256 2.170900 3.414306 8 H 1.085710 2.182760 3.423413 3.852256 3.305548 9 H 2.158542 1.085787 2.181702 3.420622 3.852879 10 H 3.852462 3.426633 2.187703 1.086100 2.150139 11 H 3.316558 3.853779 3.413491 2.169674 1.086318 12 Ag 3.186887 4.532679 5.085140 4.536675 3.191136 13 Ag 4.469987 5.801099 6.863280 6.811164 5.683524 14 Ag 5.701316 7.091898 7.726288 7.137900 5.755430 15 Ag 5.813753 6.988640 7.112269 6.099413 4.745526 16 Ag 8.150140 9.120760 8.912208 7.681788 6.557221 17 Ag 6.425063 7.150566 6.680699 5.338348 4.400847 18 Ag 6.310480 6.531912 5.611699 4.226413 3.977776 6 7 8 9 10 6 N 0.000000 7 H 3.896776 0.000000 8 H 2.080185 4.337843 0.000000 9 H 3.390508 2.527732 2.516133 0.000000 10 H 3.384077 2.538446 4.936057 4.348727 0.000000 11 H 2.095195 4.324300 4.170488 4.938477 2.480164 12 Ag 2.275629 6.172394 3.144228 5.338258 5.333765 13 Ag 4.409149 7.876923 3.670346 6.152259 7.781354 14 Ag 4.917506 8.813379 5.369920 7.790983 7.853634 15 Ag 4.579290 8.141431 5.999048 7.939490 6.480688 16 Ag 6.838589 9.813614 8.524334 10.143939 7.704403 17 Ag 5.076595 7.494584 7.061621 8.228961 5.197570 18 Ag 5.170500 6.129396 7.225597 7.585563 3.607863 11 12 13 14 15 11 H 0.000000 12 Ag 3.178800 0.000000 13 Ag 5.966954 2.927204 0.000000 14 Ag 5.497954 2.643229 2.880686 0.000000 15 Ag 4.021841 2.930999 5.122305 2.798887 0.000000 16 Ag 5.592226 5.653748 7.916538 5.393496 2.847390 17 Ag 3.326151 4.704177 7.504891 5.660249 2.968219 18 Ag 3.097068 5.874301 8.749062 7.596039 5.285997 16 17 18 16 Ag 0.000000 17 Ag 2.736053 0.000000 18 Ag 5.380246 2.704808 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1385372 0.0741077 0.0496164 Leave Link 202 at Wed Jul 16 04:51:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.7842363300 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:52:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18414. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:52:15 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:52:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.9554529457 Leave Link 401 at Wed Jul 16 04:52:47 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91824987608 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91824987608 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.49D-03 OVMax= 3.34D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91832282460 Delta-E= -0.000072948520 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91832282460 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.106D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=4.06D-04 DE=-7.29D-05 OVMax= 8.49D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91832358620 Delta-E= -0.000000761596 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832358620 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 4.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.582D+00 0.461D+00 Coeff: -0.431D-01 0.582D+00 0.461D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.02D-06 MaxDP=2.52D-04 DE=-7.62D-07 OVMax= 5.30D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91832421137 Delta-E= -0.000000625166 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91832421137 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 4.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.142D+00 0.251D+00 0.620D+00 Coeff: -0.132D-01 0.142D+00 0.251D+00 0.620D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=7.24D-05 DE=-6.25D-07 OVMax= 2.31D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91832427726 Delta-E= -0.000000065898 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91832427726 IErMin= 5 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 4.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.101D-01 0.863D-01 0.340D+00 0.566D+00 Coeff: -0.220D-02 0.101D-01 0.863D-01 0.340D+00 0.566D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.36D-05 DE=-6.59D-08 OVMax= 6.28D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91832428468 Delta-E= -0.000000007416 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91832428468 IErMin= 6 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 5.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.164D-01 0.187D-01 0.126D+00 0.343D+00 0.529D+00 Coeff: 0.679D-03-0.164D-01 0.187D-01 0.126D+00 0.343D+00 0.529D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=8.68D-06 DE=-7.42D-09 OVMax= 2.89D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91832428584 Delta-E= -0.000000001160 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91832428584 IErMin= 7 ErrMin= 9.59D-07 ErrMax= 9.59D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.121D-01 0.205D-02 0.401D-01 0.151D+00 0.335D+00 Coeff-Com: 0.483D+00 Coeff: 0.711D-03-0.121D-01 0.205D-02 0.401D-01 0.151D+00 0.335D+00 Coeff: 0.483D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.16D-06 DE=-1.16D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91832428605 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91832428605 IErMin= 8 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.311D-02-0.183D-02-0.139D-02 0.130D-01 0.709D-01 Coeff-Com: 0.243D+00 0.679D+00 Coeff: 0.229D-03-0.311D-02-0.183D-02-0.139D-02 0.130D-01 0.709D-01 Coeff: 0.243D+00 0.679D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=1.24D-06 DE=-2.09D-10 OVMax= 8.22D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91832428609 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91832428609 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.826D-05-0.890D-03-0.437D-02-0.116D-01-0.511D-02 Coeff-Com: 0.547D-01 0.330D+00 0.637D+00 Coeff: 0.208D-04-0.826D-05-0.890D-03-0.437D-02-0.116D-01-0.511D-02 Coeff: 0.547D-01 0.330D+00 0.637D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=5.41D-07 DE=-4.18D-11 OVMax= 3.82D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91832428608 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91832428609 IErMin=10 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.548D-03-0.198D-03-0.222D-02-0.868D-02-0.154D-01 Coeff-Com: -0.197D-01 0.411D-01 0.351D+00 0.653D+00 Coeff: -0.278D-04 0.548D-03-0.198D-03-0.222D-02-0.868D-02-0.154D-01 Coeff: -0.197D-01 0.411D-01 0.351D+00 0.653D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.12D-07 DE= 1.59D-11 OVMax= 1.99D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91832428609 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1268.91832428609 IErMin=11 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 3.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04 0.264D-03 0.109D-04-0.626D-03-0.296D-02-0.690D-02 Coeff-Com: -0.155D-01-0.183D-01 0.954D-01 0.331D+00 0.618D+00 Coeff: -0.154D-04 0.264D-03 0.109D-04-0.626D-03-0.296D-02-0.690D-02 Coeff: -0.155D-01-0.183D-01 0.954D-01 0.331D+00 0.618D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=1.04D-07 DE=-1.55D-11 OVMax= 7.47D-07 SCF Done: E(RB+HF-LYP) = -1268.91832429 A.U. after 11 cycles Convg = 0.4446D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244901104415D+02 PE=-6.276788156719D+03 EE= 2.639595485662D+03 Leave Link 502 at Wed Jul 16 04:54:54 2008, MaxMem= 1009254400 cpu: 464.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4462 LenP2D= 18414. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 04:55:13 2008, MaxMem= 1009254400 cpu: 31.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 04:55:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 04:56:27 2008, MaxMem= 1009254400 cpu: 212.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.31954578D+00-2.26953421D-01 7.27974357D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147643 -0.000026635 -0.000053560 2 6 -0.000044829 0.000012950 0.000060094 3 6 -0.000128338 0.000018594 0.000104993 4 6 0.000174847 0.000006510 -0.000001152 5 6 0.000111862 -0.000003633 -0.000086541 6 7 0.000041029 -0.000043280 -0.000103560 7 1 -0.000043292 0.000009638 0.000095347 8 1 -0.000088113 -0.000015153 -0.000046341 9 1 -0.000191862 -0.000009256 0.000065144 10 1 0.000059752 0.000032965 0.000056980 11 1 0.000156036 -0.000019011 -0.000095957 12 47 0.000143977 0.000089624 0.000031302 13 47 -0.000098968 0.000008477 -0.000059126 14 47 0.000017679 -0.000013597 0.000061740 15 47 -0.000085293 -0.000039637 -0.000118153 16 47 0.000067819 -0.000036706 -0.000057318 17 47 0.000121133 0.000046246 0.000160733 18 47 -0.000065795 -0.000018095 -0.000014623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191862 RMS 0.000081086 Leave Link 716 at Wed Jul 16 04:56:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352962 RMS 0.000083210 Search for a local minimum. Step number 39 out of a maximum of 98 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= 1.48D+00 RLast= 8.50D-02 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00036 0.00202 0.00266 0.00772 Eigenvalues --- 0.00995 0.01096 0.01236 0.01572 0.01918 Eigenvalues --- 0.01968 0.02030 0.02045 0.02062 0.02132 Eigenvalues --- 0.02201 0.02786 0.03464 0.04259 0.05987 Eigenvalues --- 0.06182 0.07891 0.08801 0.09560 0.10197 Eigenvalues --- 0.10529 0.15963 0.16034 0.16136 0.16163 Eigenvalues --- 0.16507 0.19947 0.22062 0.23475 0.23922 Eigenvalues --- 0.24519 0.28159 0.34980 0.35021 0.35325 Eigenvalues --- 0.35506 0.37251 0.41570 0.42586 0.45759 Eigenvalues --- 0.47810 0.54274 1.031311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27789952D-06. Quartic linear search produced a step of 0.73728. Iteration 1 RMS(Cart)= 0.02105818 RMS(Int)= 0.00133131 Iteration 2 RMS(Cart)= 0.00046838 RMS(Int)= 0.00007294 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00007294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65357 0.00021 -0.00005 0.00013 0.00008 2.65365 R2 2.57259 0.00032 -0.00014 0.00014 0.00001 2.57259 R3 2.05169 0.00009 -0.00004 0.00009 0.00005 2.05175 R4 2.66287 0.00017 -0.00010 0.00009 -0.00001 2.66287 R5 2.05184 0.00020 -0.00011 0.00013 0.00002 2.05186 R6 2.65665 0.00035 -0.00012 0.00019 0.00006 2.65672 R7 2.05462 0.00010 -0.00006 0.00007 0.00002 2.05463 R8 2.65575 0.00021 -0.00008 0.00008 0.00000 2.65575 R9 2.05243 0.00009 -0.00003 0.00008 0.00005 2.05248 R10 2.57046 0.00016 -0.00006 0.00008 0.00002 2.57048 R11 2.05284 0.00018 -0.00005 0.00015 0.00011 2.05295 R12 4.30032 0.00002 -0.00010 -0.00012 -0.00022 4.30010 R13 5.53161 0.00010 0.00270 0.00418 0.00687 5.53848 R14 4.99498 -0.00003 -0.00017 -0.00062 -0.00080 4.99418 R15 5.53879 0.00003 -0.00169 -0.00096 -0.00264 5.53614 R16 5.44371 0.00002 -0.00351 -0.00218 -0.00565 5.43806 R17 5.28913 -0.00001 0.00081 0.00084 0.00164 5.29077 R18 5.38079 0.00006 -0.00126 0.00038 -0.00092 5.37987 R19 5.60912 0.00006 -0.00119 0.00114 -0.00008 5.60904 R20 5.17039 0.00009 -0.00217 -0.00042 -0.00251 5.16788 R21 5.11135 -0.00003 -0.00107 -0.00090 -0.00196 5.10938 A1 2.13031 -0.00001 0.00001 -0.00004 -0.00003 2.13028 A2 2.12856 -0.00002 0.00003 0.00002 0.00005 2.12861 A3 2.02430 0.00003 -0.00004 0.00002 -0.00001 2.02429 A4 2.07568 -0.00004 0.00004 -0.00003 0.00001 2.07570 A5 2.08831 0.00002 -0.00007 -0.00001 -0.00008 2.08823 A6 2.11919 0.00002 0.00003 0.00004 0.00007 2.11925 A7 2.07513 0.00003 -0.00006 0.00003 -0.00003 2.07510 A8 2.10389 -0.00004 0.00006 -0.00002 0.00004 2.10393 A9 2.10416 0.00001 0.00000 -0.00001 -0.00001 2.10415 A10 2.07669 0.00002 0.00002 0.00001 0.00004 2.07673 A11 2.13386 -0.00002 0.00008 -0.00006 0.00002 2.13388 A12 2.07262 0.00000 -0.00010 0.00005 -0.00006 2.07257 A13 2.13020 -0.00007 0.00003 -0.00007 -0.00004 2.13016 A14 2.10414 0.00006 -0.00017 0.00007 -0.00010 2.10404 A15 2.04883 0.00001 0.00014 0.00000 0.00014 2.04897 A16 2.07834 0.00007 -0.00005 0.00009 0.00004 2.07839 A17 2.09935 0.00006 -0.00045 -0.00019 -0.00065 2.09870 A18 2.10548 -0.00013 0.00051 0.00010 0.00061 2.10609 A19 2.01237 -0.00002 -0.00289 -0.00265 -0.00543 2.00694 A20 3.09456 -0.00003 -0.00383 -0.00433 -0.00824 3.08632 A21 2.14098 0.00003 0.00354 0.00354 0.00697 2.14796 A22 2.12832 -0.00001 -0.00060 -0.00059 -0.00119 2.12713 A23 2.24811 0.00004 0.00074 0.00106 0.00178 2.24989 A24 2.72539 -0.00001 0.00380 0.00374 0.00748 2.73288 A25 1.84600 -0.00003 -0.00074 -0.00133 -0.00184 1.84416 A26 2.54085 0.00003 -0.00195 -0.00037 -0.00235 2.53851 A27 2.75582 -0.00003 0.00301 0.00082 0.00377 2.75959 A28 2.39771 -0.00017 0.00177 0.00067 0.00244 2.40016 A29 2.84277 0.00017 -0.00185 -0.00058 -0.00243 2.84034 D1 0.00468 0.00000 -0.00015 -0.00017 -0.00032 0.00436 D2 -3.14057 0.00000 -0.00001 -0.00016 -0.00017 -3.14074 D3 -3.13121 0.00001 -0.00040 -0.00003 -0.00043 -3.13164 D4 0.00672 0.00000 -0.00026 -0.00002 -0.00028 0.00644 D5 -0.00446 0.00001 0.00006 0.00009 0.00015 -0.00431 D6 -3.14053 0.00001 -0.00126 0.00004 -0.00123 3.14142 D7 3.13175 0.00000 0.00030 -0.00004 0.00025 3.13200 D8 -0.00432 0.00001 -0.00103 -0.00010 -0.00112 -0.00545 D9 -0.00036 -0.00001 0.00005 0.00008 0.00013 -0.00023 D10 3.13867 0.00000 0.00012 0.00002 0.00013 3.13880 D11 -3.13823 0.00000 -0.00010 0.00007 -0.00002 -3.13825 D12 0.00080 0.00000 -0.00003 0.00001 -0.00002 0.00078 D13 -0.00390 0.00000 0.00013 0.00007 0.00021 -0.00369 D14 3.13466 0.00000 0.00032 -0.00009 0.00024 3.13490 D15 3.14026 0.00000 0.00006 0.00014 0.00020 3.14047 D16 -0.00436 -0.00001 0.00025 -0.00002 0.00023 -0.00413 D17 0.00426 0.00000 -0.00023 -0.00016 -0.00039 0.00387 D18 3.13904 0.00000 -0.00007 -0.00017 -0.00024 3.13880 D19 -3.13441 0.00001 -0.00042 0.00000 -0.00042 -3.13483 D20 0.00037 0.00001 -0.00025 -0.00002 -0.00027 0.00010 D21 -0.00008 -0.00001 0.00013 0.00008 0.00021 0.00013 D22 3.13597 -0.00002 0.00146 0.00013 0.00159 3.13756 D23 -3.13507 -0.00001 -0.00002 0.00009 0.00007 -3.13500 D24 0.00098 -0.00002 0.00130 0.00014 0.00145 0.00243 D25 0.14686 -0.00002 -0.00541 -0.00342 -0.00869 0.13817 D26 0.29259 0.00000 -0.03702 0.09148 0.05444 0.34703 D27 -2.93676 -0.00001 -0.00626 -0.00935 -0.01573 -2.95249 D28 -2.98912 -0.00001 -0.00675 -0.00348 -0.01009 -2.99921 D29 -2.84339 0.00000 -0.03837 0.09143 0.05304 -2.79036 D30 0.21044 0.00000 -0.00760 -0.00941 -0.01713 0.19332 D31 0.44767 -0.00004 -0.00535 -0.00395 -0.00926 0.43841 D32 -0.20354 0.00001 0.00708 0.01074 0.01820 -0.18533 D33 -2.63215 -0.00003 -0.00619 -0.01021 -0.01666 -2.64881 D34 2.99983 0.00002 0.00624 0.00447 0.01080 3.01063 D35 2.75642 -0.00001 0.00862 0.00982 0.01824 2.77466 D36 -0.63092 0.00004 0.02127 0.01304 0.03413 -0.59679 D37 -0.28222 0.00004 0.00795 0.00648 0.01447 -0.26776 D38 0.18404 -0.00001 -0.00767 -0.00408 -0.01179 0.17225 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.101936 0.001800 NO RMS Displacement 0.021257 0.001200 NO Predicted change in Energy=-1.452123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 04:56:49 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919572 0.375411 -0.338375 2 6 0 0.693752 0.625984 1.024762 3 6 0 1.790741 0.943229 1.850361 4 6 0 3.075359 0.998104 1.281831 5 6 0 3.225153 0.730652 -0.089691 6 7 0 2.165224 0.424604 -0.885391 7 1 0 1.645651 1.144569 2.908924 8 1 0 0.109626 0.135661 -1.020529 9 1 0 -0.316275 0.575359 1.420034 10 1 0 3.957806 1.243088 1.865731 11 1 0 4.205710 0.768478 -0.555835 12 47 0 2.460682 0.007354 -3.102726 13 47 0 -0.012391 -0.255528 -4.653407 14 47 0 2.662017 -0.448676 -5.698092 15 47 0 5.097882 -0.375534 -4.319743 16 47 0 7.861949 -1.051820 -4.406001 17 47 0 7.062610 0.412690 -2.239211 18 47 0 7.053657 1.766900 0.100960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404253 0.000000 3 C 2.423204 1.409128 0.000000 4 C 2.767712 2.424172 1.405873 0.000000 5 C 2.346006 2.767843 2.422092 1.405362 0.000000 6 N 1.361358 2.419601 2.809546 2.419525 1.360241 7 H 3.415223 2.173731 1.087264 2.170932 3.414359 8 H 1.085738 2.182850 3.423496 3.852303 3.305599 9 H 2.158541 1.085798 2.181749 3.420672 3.852934 10 H 3.852507 3.426674 2.187766 1.086126 2.150127 11 H 3.316699 3.853886 3.413560 2.169663 1.086375 12 Ag 3.186239 4.532207 5.085052 4.536933 3.191545 13 Ag 4.459387 5.789413 6.854728 6.806823 5.681703 14 Ag 5.695770 7.087012 7.725003 7.140263 5.758655 15 Ag 5.820093 6.997367 7.123658 6.111884 4.756480 16 Ag 8.171851 9.148292 8.943257 7.711359 6.580851 17 Ag 6.430512 7.159705 6.693181 5.351507 4.409945 18 Ag 6.305256 6.527135 5.606882 4.220469 3.970843 6 7 8 9 10 6 N 0.000000 7 H 3.896810 0.000000 8 H 2.080200 4.337956 0.000000 9 H 3.390509 2.527835 2.516162 0.000000 10 H 3.384071 2.538507 4.936130 4.348825 0.000000 11 H 2.095338 4.324338 4.170648 4.938593 2.480059 12 Ag 2.275515 6.172315 3.143163 5.337554 5.334228 13 Ag 4.404830 7.867542 3.655916 6.137540 7.778655 14 Ag 4.916453 8.812046 5.360574 7.783739 7.858280 15 Ag 4.586445 8.153664 6.002403 7.947474 6.494598 16 Ag 6.857637 9.847568 8.542250 10.172204 7.735861 17 Ag 5.081079 7.508820 7.064413 8.237991 5.213437 18 Ag 5.164438 6.125233 7.220682 7.581268 3.601818 11 12 13 14 15 11 H 0.000000 12 Ag 3.179794 0.000000 13 Ag 5.969176 2.930837 0.000000 14 Ag 5.505203 2.642806 2.877696 0.000000 15 Ag 4.033825 2.929601 5.122560 2.799756 0.000000 16 Ag 5.612962 5.656329 7.918365 5.391899 2.846904 17 Ag 3.334999 4.699755 7.505364 5.663129 2.968175 18 Ag 3.088531 5.869840 8.753470 7.604228 5.287503 16 17 18 16 Ag 0.000000 17 Ag 2.734722 0.000000 18 Ag 5.376914 2.703769 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1385502 0.0742207 0.0494968 Leave Link 202 at Wed Jul 16 04:57:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.6736622403 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:57:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4461 LenP2D= 18411. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:57:27 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 04:57:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10241.9701089194 Leave Link 401 at Wed Jul 16 04:57:58 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91814467163 DIIS: error= 3.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91814467163 IErMin= 1 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 5.37D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=3.89D-03 OVMax= 5.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91832260486 Delta-E= -0.000177933228 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91832260486 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 5.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.106D+01 Coeff: -0.633D-01 0.106D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=6.39D-04 DE=-1.78D-04 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91832495878 Delta-E= -0.000002353922 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832495878 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 9.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.539D+00 0.502D+00 Coeff: -0.416D-01 0.539D+00 0.502D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=3.35D-04 DE=-2.35D-06 OVMax= 7.35D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91832597368 Delta-E= -0.000001014895 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91832597368 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 7.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.130D+00 0.297D+00 0.586D+00 Coeff: -0.128D-01 0.130D+00 0.297D+00 0.586D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=1.24D-04 DE=-1.01D-06 OVMax= 3.62D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91832615729 Delta-E= -0.000000183612 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91832615729 IErMin= 5 ErrMin= 5.55D-06 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.517D-02 0.997D-01 0.303D+00 0.594D+00 Coeff: -0.182D-02 0.517D-02 0.997D-01 0.303D+00 0.594D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.42D-05 DE=-1.84D-07 OVMax= 9.99D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91832617317 Delta-E= -0.000000015886 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91832617317 IErMin= 6 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.166D-01 0.239D-01 0.113D+00 0.364D+00 0.514D+00 Coeff: 0.732D-03-0.166D-01 0.239D-01 0.113D+00 0.364D+00 0.514D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=1.25D-05 DE=-1.59D-08 OVMax= 4.35D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91832617584 Delta-E= -0.000000002669 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91832617584 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.110D-01 0.362D-02 0.339D-01 0.151D+00 0.313D+00 Coeff-Com: 0.509D+00 Coeff: 0.661D-03-0.110D-01 0.362D-02 0.339D-01 0.151D+00 0.313D+00 Coeff: 0.509D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.56D-06 DE=-2.67D-09 OVMax= 1.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91832617623 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91832617623 IErMin= 8 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.311D-02-0.189D-02-0.885D-03 0.156D-01 0.804D-01 Coeff-Com: 0.294D+00 0.615D+00 Coeff: 0.232D-03-0.311D-02-0.189D-02-0.885D-03 0.156D-01 0.804D-01 Coeff: 0.294D+00 0.615D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=1.79D-06 DE=-3.82D-10 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91832617629 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91832617629 IErMin= 9 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.502D-04-0.101D-02-0.353D-02-0.114D-01-0.842D-03 Coeff-Com: 0.692D-01 0.283D+00 0.665D+00 Coeff: 0.223D-04-0.502D-04-0.101D-02-0.353D-02-0.114D-01-0.842D-03 Coeff: 0.692D-01 0.283D+00 0.665D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=8.80D-07 DE=-6.46D-11 OVMax= 5.96D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91832617627 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91832617629 IErMin=10 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 3.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.534D-03-0.261D-03-0.199D-02-0.947D-02-0.154D-01 Coeff-Com: -0.203D-01 0.386D-01 0.374D+00 0.635D+00 Coeff: -0.279D-04 0.534D-03-0.261D-03-0.199D-02-0.947D-02-0.154D-01 Coeff: -0.203D-01 0.386D-01 0.374D+00 0.635D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=4.90D-07 DE= 1.68D-11 OVMax= 3.03D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91832617629 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1268.91832617629 IErMin=11 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 8.95D-14 BMatP= 7.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.259D-03 0.386D-05-0.578D-03-0.323D-02-0.714D-02 Coeff-Com: -0.179D-01-0.173D-01 0.919D-01 0.321D+00 0.633D+00 Coeff: -0.157D-04 0.259D-03 0.386D-05-0.578D-03-0.323D-02-0.714D-02 Coeff: -0.179D-01-0.173D-01 0.919D-01 0.321D+00 0.633D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.76D-07 DE=-1.46D-11 OVMax= 1.22D-06 SCF Done: E(RB+HF-LYP) = -1268.91832618 A.U. after 11 cycles Convg = 0.7122D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244900271383D+02 PE=-6.276566286923D+03 EE= 2.639484271368D+03 Leave Link 502 at Wed Jul 16 05:00:05 2008, MaxMem= 1009254400 cpu: 464.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4461 LenP2D= 18411. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:00:25 2008, MaxMem= 1009254400 cpu: 33.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:00:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:01:40 2008, MaxMem= 1009254400 cpu: 211.4 (Enter /share/apps//g03/l716.exe) Dipole =-9.32815289D+00-1.88426405D-01 7.27326837D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162584 -0.000007954 -0.000026350 2 6 -0.000040479 0.000017277 0.000042525 3 6 -0.000117852 0.000021941 0.000087572 4 6 0.000160003 0.000013887 0.000001725 5 6 0.000090174 -0.000002687 -0.000095908 6 7 0.000054697 -0.000099913 -0.000072861 7 1 -0.000044043 0.000005877 0.000091308 8 1 -0.000076118 -0.000024595 -0.000045122 9 1 -0.000182369 -0.000009745 0.000066700 10 1 0.000057438 0.000025322 0.000055705 11 1 0.000146917 -0.000034808 -0.000089418 12 47 0.000190810 0.000163924 0.000034499 13 47 -0.000151605 0.000011008 -0.000059854 14 47 0.000059638 -0.000041677 0.000031704 15 47 -0.000123740 -0.000037237 -0.000105327 16 47 0.000100624 -0.000085662 -0.000134936 17 47 0.000104359 0.000023706 0.000105162 18 47 -0.000065870 0.000061337 0.000112874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190810 RMS 0.000087459 Leave Link 716 at Wed Jul 16 05:01:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328296 RMS 0.000082844 Search for a local minimum. Step number 40 out of a maximum of 98 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= 1.30D+00 RLast= 9.75D-02 DXMaxT set to 8.12D-01 Eigenvalues --- 0.00002 0.00027 0.00195 0.00268 0.00749 Eigenvalues --- 0.01038 0.01099 0.01241 0.01503 0.01911 Eigenvalues --- 0.01956 0.02003 0.02031 0.02052 0.02119 Eigenvalues --- 0.02203 0.02793 0.03470 0.04245 0.06002 Eigenvalues --- 0.06216 0.08031 0.08948 0.09880 0.10447 Eigenvalues --- 0.11089 0.15953 0.16033 0.16126 0.16167 Eigenvalues --- 0.16516 0.19669 0.22062 0.23511 0.23854 Eigenvalues --- 0.24441 0.28219 0.34979 0.35020 0.35323 Eigenvalues --- 0.35505 0.36928 0.41565 0.42547 0.45778 Eigenvalues --- 0.47443 0.54233 0.760551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.34489265D-06. Quartic linear search produced a step of 0.25895. Iteration 1 RMS(Cart)= 0.03125035 RMS(Int)= 0.00480438 Iteration 2 RMS(Cart)= 0.00236628 RMS(Int)= 0.00035702 Iteration 3 RMS(Cart)= 0.00007988 RMS(Int)= 0.00035679 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00035679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65365 0.00019 0.00002 0.00007 0.00009 2.65375 R2 2.57259 0.00032 0.00000 -0.00005 -0.00005 2.57255 R3 2.05175 0.00009 0.00001 0.00001 0.00003 2.05177 R4 2.66287 0.00016 0.00000 -0.00010 -0.00010 2.66276 R5 2.05186 0.00019 0.00001 0.00000 0.00000 2.05187 R6 2.65672 0.00033 0.00002 0.00004 0.00005 2.65677 R7 2.05463 0.00010 0.00000 0.00000 0.00000 2.05463 R8 2.65575 0.00020 0.00000 -0.00003 -0.00003 2.65572 R9 2.05248 0.00009 0.00001 0.00005 0.00006 2.05255 R10 2.57048 0.00013 0.00000 -0.00002 -0.00001 2.57047 R11 2.05295 0.00017 0.00003 0.00010 0.00012 2.05308 R12 4.30010 0.00003 -0.00006 -0.00020 -0.00025 4.29985 R13 5.53848 0.00012 0.00178 0.00991 0.01167 5.55015 R14 4.99418 -0.00001 -0.00021 -0.00036 -0.00043 4.99375 R15 5.53614 0.00002 -0.00068 -0.00495 -0.00567 5.53048 R16 5.43806 0.00006 -0.00146 -0.00915 -0.01056 5.42749 R17 5.29077 -0.00002 0.00043 0.00268 0.00298 5.29375 R18 5.37987 0.00007 -0.00024 -0.00012 -0.00036 5.37951 R19 5.60904 0.00007 -0.00002 -0.00343 -0.00346 5.60558 R20 5.16788 0.00018 -0.00065 -0.00283 -0.00346 5.16441 R21 5.10938 0.00012 -0.00051 -0.00181 -0.00232 5.10706 A1 2.13028 -0.00001 -0.00001 0.00005 0.00005 2.13032 A2 2.12861 -0.00002 0.00001 0.00002 0.00003 2.12863 A3 2.02429 0.00002 0.00000 -0.00007 -0.00007 2.02422 A4 2.07570 -0.00004 0.00000 -0.00001 0.00000 2.07570 A5 2.08823 0.00003 -0.00002 -0.00010 -0.00012 2.08811 A6 2.11925 0.00002 0.00002 0.00011 0.00012 2.11938 A7 2.07510 0.00003 -0.00001 -0.00006 -0.00007 2.07503 A8 2.10393 -0.00004 0.00001 0.00004 0.00005 2.10398 A9 2.10415 0.00001 0.00000 0.00002 0.00002 2.10417 A10 2.07673 0.00001 0.00001 0.00009 0.00010 2.07683 A11 2.13388 -0.00002 0.00001 0.00025 0.00026 2.13414 A12 2.07257 0.00000 -0.00001 -0.00034 -0.00036 2.07221 A13 2.13016 -0.00006 -0.00001 -0.00004 -0.00005 2.13011 A14 2.10404 0.00006 -0.00003 -0.00033 -0.00036 2.10368 A15 2.04897 0.00000 0.00004 0.00037 0.00041 2.04937 A16 2.07839 0.00007 0.00001 -0.00003 -0.00002 2.07837 A17 2.09870 0.00007 -0.00017 -0.00035 -0.00052 2.09818 A18 2.10609 -0.00014 0.00016 0.00039 0.00054 2.10663 A19 2.00694 -0.00002 -0.00141 -0.00729 -0.00847 1.99847 A20 3.08632 -0.00002 -0.00213 -0.00853 -0.01111 3.07521 A21 2.14796 0.00003 0.00181 0.00881 0.01034 2.15830 A22 2.12713 -0.00001 -0.00031 -0.00165 -0.00198 2.12515 A23 2.24989 0.00003 0.00046 0.00250 0.00295 2.25284 A24 2.73288 -0.00001 0.00194 0.01076 0.01255 2.74543 A25 1.84416 -0.00003 -0.00048 -0.00101 -0.00046 1.84370 A26 2.53851 0.00001 -0.00061 -0.00604 -0.00715 2.53135 A27 2.75959 -0.00004 0.00098 0.00834 0.00966 2.76925 A28 2.40016 -0.00016 0.00063 0.00489 0.00550 2.40566 A29 2.84034 0.00017 -0.00063 -0.00558 -0.00622 2.83411 D1 0.00436 0.00000 -0.00008 -0.00044 -0.00053 0.00383 D2 -3.14074 0.00000 -0.00004 -0.00011 -0.00015 -3.14089 D3 -3.13164 0.00000 -0.00011 -0.00096 -0.00107 -3.13271 D4 0.00644 0.00000 -0.00007 -0.00063 -0.00070 0.00575 D5 -0.00431 0.00001 0.00004 0.00037 0.00040 -0.00391 D6 3.14142 0.00003 -0.00032 -0.00040 -0.00072 3.14071 D7 3.13200 0.00001 0.00007 0.00085 0.00092 3.13292 D8 -0.00545 0.00002 -0.00029 0.00009 -0.00021 -0.00565 D9 -0.00023 -0.00001 0.00003 0.00008 0.00012 -0.00011 D10 3.13880 0.00000 0.00003 0.00017 0.00020 3.13900 D11 -3.13825 -0.00001 -0.00001 -0.00025 -0.00026 -3.13851 D12 0.00078 0.00000 -0.00001 -0.00017 -0.00018 0.00060 D13 -0.00369 0.00001 0.00005 0.00033 0.00038 -0.00331 D14 3.13490 0.00000 0.00006 0.00066 0.00072 3.13562 D15 3.14047 0.00000 0.00005 0.00024 0.00030 3.14076 D16 -0.00413 -0.00001 0.00006 0.00058 0.00064 -0.00348 D17 0.00387 0.00000 -0.00010 -0.00042 -0.00052 0.00335 D18 3.13880 0.00001 -0.00006 -0.00018 -0.00024 3.13856 D19 -3.13483 0.00001 -0.00011 -0.00074 -0.00085 -3.13569 D20 0.00010 0.00001 -0.00007 -0.00050 -0.00057 -0.00047 D21 0.00013 -0.00001 0.00005 0.00007 0.00013 0.00026 D22 3.13756 -0.00003 0.00041 0.00084 0.00125 3.13882 D23 -3.13500 -0.00001 0.00002 -0.00016 -0.00014 -3.13515 D24 0.00243 -0.00003 0.00037 0.00061 0.00098 0.00341 D25 0.13817 -0.00002 -0.00225 -0.02012 -0.02306 0.11511 D26 0.34703 -0.00001 0.01410 -0.21190 -0.19764 0.14938 D27 -2.95249 -0.00002 -0.00407 -0.01716 -0.02071 -2.97319 D28 -2.99921 0.00000 -0.00261 -0.02090 -0.02420 -3.02341 D29 -2.79036 0.00000 0.01373 -0.21268 -0.19878 -2.98914 D30 0.19332 -0.00001 -0.00443 -0.01794 -0.02185 0.17147 D31 0.43841 -0.00003 -0.00240 -0.02237 -0.02557 0.41284 D32 -0.18533 0.00000 0.00471 0.01140 0.01393 -0.17140 D33 -2.64881 -0.00003 -0.00431 -0.01908 -0.02290 -2.67172 D34 3.01063 -0.00001 0.00280 0.01469 0.01660 3.02723 D35 2.77466 0.00000 0.00472 0.02578 0.03018 2.80484 D36 -0.59679 0.00002 0.00884 0.06039 0.07034 -0.52645 D37 -0.26776 0.00002 0.00375 0.02229 0.02616 -0.24160 D38 0.17225 -0.00001 -0.00305 -0.02050 -0.02368 0.14857 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.135625 0.001800 NO RMS Displacement 0.030602 0.001200 NO Predicted change in Energy=-1.916791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:02:01 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917654 0.390264 -0.342855 2 6 0 0.684825 0.644880 1.018403 3 6 0 1.779122 0.952018 1.851271 4 6 0 3.068157 0.993232 1.291585 5 6 0 3.224807 0.723107 -0.078632 6 7 0 2.167433 0.426677 -0.881330 7 1 0 1.628743 1.156008 2.908587 8 1 0 0.110237 0.156908 -1.030228 9 1 0 -0.328419 0.604652 1.406580 10 1 0 3.949244 1.229324 1.881237 11 1 0 4.209129 0.750812 -0.537649 12 47 0 2.473067 0.002028 -3.095742 13 47 0 -0.011569 -0.297557 -4.632910 14 47 0 2.653635 -0.488900 -5.686033 15 47 0 5.101572 -0.362381 -4.329910 16 47 0 7.877249 -0.980050 -4.463575 17 47 0 7.073795 0.414302 -2.254746 18 47 0 7.080048 1.705200 0.119548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404302 0.000000 3 C 2.423197 1.409074 0.000000 4 C 2.767603 2.424097 1.405901 0.000000 5 C 2.345965 2.767872 2.422175 1.405347 0.000000 6 N 1.361333 2.419654 2.809605 2.419472 1.360233 7 H 3.415244 2.173713 1.087264 2.170969 3.414426 8 H 1.085752 2.182924 3.423509 3.852212 3.305550 9 H 2.158515 1.085800 2.181775 3.420664 3.852960 10 H 3.852421 3.426732 2.187973 1.086160 2.149919 11 H 3.316888 3.853990 3.413555 2.169489 1.086441 12 Ag 3.185659 4.531806 5.084976 4.537097 3.191868 13 Ag 4.443098 5.771524 6.841975 6.800771 5.679554 14 Ag 5.686485 7.078922 7.723469 7.145327 5.765254 15 Ag 5.828228 7.009043 7.139560 6.129736 4.772200 16 Ag 8.203295 9.188224 8.988733 7.755197 6.616169 17 Ag 6.446238 7.182313 6.721762 5.381149 4.432330 18 Ag 6.318067 6.544547 5.627252 4.239792 3.983299 6 7 8 9 10 6 N 0.000000 7 H 3.896868 0.000000 8 H 2.080145 4.338009 0.000000 9 H 3.390499 2.527944 2.516133 0.000000 10 H 3.383913 2.538809 4.936059 4.349013 0.000000 11 H 2.095639 4.324248 4.170884 4.938697 2.479420 12 Ag 2.275381 6.172238 3.142181 5.336889 5.334385 13 Ag 4.398513 7.853512 3.633276 6.114721 7.775186 14 Ag 4.915267 8.810427 5.344387 7.771336 7.867304 15 Ag 4.596138 8.170795 6.005913 7.957843 6.514578 16 Ag 6.885736 9.897240 8.567790 10.212884 7.782493 17 Ag 5.094980 7.540474 7.075086 8.260407 5.247231 18 Ag 5.173989 6.147933 7.231698 7.599542 3.623801 11 12 13 14 15 11 H 0.000000 12 Ag 3.180947 0.000000 13 Ag 5.973653 2.937014 0.000000 14 Ag 5.519267 2.642579 2.872106 0.000000 15 Ag 4.051776 2.926602 5.122520 2.801334 0.000000 16 Ag 5.644810 5.660444 7.920096 5.387186 2.846711 17 Ag 3.356780 4.695098 7.507649 5.668097 2.966346 18 Ag 3.095956 5.870533 8.768576 7.623122 5.290268 16 17 18 16 Ag 0.000000 17 Ag 2.732889 0.000000 18 Ag 5.371324 2.702542 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1386090 0.0742439 0.0493006 Leave Link 202 at Wed Jul 16 05:02:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1742.9357709957 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:02:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4460 LenP2D= 18403. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1144 NPtTot= 219012 NUsed= 227093 NTot= 227125 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:02:40 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:02:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.4634904298 Leave Link 401 at Wed Jul 16 05:03:11 2008, MaxMem= 1009254400 cpu: 37.3 (Enter /share/apps//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. 227092 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849528. IEnd= 435056 IEndB= 435056 NGot=1009254400 MDV= 643620121 LenX= 643620121 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91785359008 DIIS: error= 9.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91785359008 IErMin= 1 ErrMin= 9.32D-04 ErrMax= 9.32D-04 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=4.87D-03 OVMax= 7.23D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91831792059 Delta-E= -0.000464330512 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91831792059 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.691D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=7.93D-04 DE=-4.64D-04 OVMax= 1.44D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91832302421 Delta-E= -0.000005103617 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832302421 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.466D-01 0.583D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.465D-01 0.582D+00 0.465D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=5.09D-04 DE=-5.10D-06 OVMax= 7.96D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91832626794 Delta-E= -0.000003243735 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91832626794 IErMin= 4 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.124D+00 0.250D+00 0.638D+00 Coeff: -0.124D-01 0.124D+00 0.250D+00 0.638D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=1.28D-04 DE=-3.24D-06 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91832660789 Delta-E= -0.000000339951 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91832660789 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.708D-02 0.911D-01 0.343D+00 0.561D+00 Coeff: -0.186D-02 0.708D-02 0.911D-01 0.343D+00 0.561D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=4.67D-05 DE=-3.40D-07 OVMax= 9.21D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91832664583 Delta-E= -0.000000037935 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91832664583 IErMin= 6 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-03-0.152D-01 0.148D-01 0.916D-01 0.282D+00 0.626D+00 Coeff: 0.824D-03-0.152D-01 0.148D-01 0.916D-01 0.282D+00 0.626D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=1.25D-05 DE=-3.79D-08 OVMax= 5.97D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91832665001 Delta-E= -0.000000004184 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91832665001 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.877D-02 0.138D-02 0.221D-01 0.103D+00 0.335D+00 Coeff-Com: 0.546D+00 Coeff: 0.576D-03-0.877D-02 0.138D-02 0.221D-01 0.103D+00 0.335D+00 Coeff: 0.546D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=6.45D-06 DE=-4.18D-09 OVMax= 2.44D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91832665051 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 9.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91832665051 IErMin= 8 ErrMin= 9.20D-07 ErrMax= 9.20D-07 EMaxC= 1.00D-01 BMatC= 9.82D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.256D-02-0.141D-02-0.241D-02 0.109D-01 0.872D-01 Coeff-Com: 0.364D+00 0.544D+00 Coeff: 0.198D-03-0.256D-02-0.141D-02-0.241D-02 0.109D-01 0.872D-01 Coeff: 0.364D+00 0.544D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.01D-06 DE=-5.03D-10 OVMax= 1.46D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91832665070 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91832665070 IErMin= 9 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 9.93D-12 BMatP= 9.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-04-0.118D-03-0.802D-03-0.400D-02-0.892D-02-0.463D-02 Coeff-Com: 0.120D+00 0.295D+00 0.603D+00 Coeff: 0.247D-04-0.118D-03-0.802D-03-0.400D-02-0.892D-02-0.463D-02 Coeff: 0.120D+00 0.295D+00 0.603D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=1.07D-06 DE=-1.83D-10 OVMax= 7.55D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91832665071 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91832665071 IErMin=10 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 9.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04 0.485D-03-0.145D-03-0.192D-02-0.805D-02-0.228D-01 Coeff-Com: -0.731D-02 0.571D-01 0.347D+00 0.636D+00 Coeff: -0.271D-04 0.485D-03-0.145D-03-0.192D-02-0.805D-02-0.228D-01 Coeff: -0.731D-02 0.571D-01 0.347D+00 0.636D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=6.28D-07 DE=-1.64D-11 OVMax= 4.48D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91832665072 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91832665072 IErMin=11 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.287D-03 0.169D-04-0.602D-03-0.341D-02-0.124D-01 Coeff-Com: -0.234D-01-0.116D-01 0.111D+00 0.345D+00 0.596D+00 Coeff: -0.181D-04 0.287D-03 0.169D-04-0.602D-03-0.341D-02-0.124D-01 Coeff: -0.234D-01-0.116D-01 0.111D+00 0.345D+00 0.596D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.33D-07 DE=-9.55D-12 OVMax= 1.50D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91832665073 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.52D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91832665073 IErMin=12 ErrMin= 8.52D-09 ErrMax= 8.52D-09 EMaxC= 1.00D-01 BMatC= 3.69D-14 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.788D-04 0.347D-04-0.371D-04-0.635D-03-0.296D-02 Coeff-Com: -0.104D-01-0.132D-01 0.846D-02 0.942D-01 0.321D+00 0.603D+00 Coeff: -0.558D-05 0.788D-04 0.347D-04-0.371D-04-0.635D-03-0.296D-02 Coeff: -0.104D-01-0.132D-01 0.846D-02 0.942D-01 0.321D+00 0.603D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=9.35D-08 DE=-1.05D-11 OVMax= 5.87D-07 SCF Done: E(RB+HF-LYP) = -1268.91832665 A.U. after 12 cycles Convg = 0.3656D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244898600547D+02 PE=-6.275086083318D+03 EE= 2.638742125617D+03 Leave Link 502 at Wed Jul 16 05:05:25 2008, MaxMem= 1009254400 cpu: 493.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4460 LenP2D= 18403. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:05:44 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:05:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:06:59 2008, MaxMem= 1009254400 cpu: 213.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.35414395D+00-1.46432431D-01 7.27370510D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202461 0.000001719 -0.000010559 2 6 -0.000035943 0.000010452 0.000013519 3 6 -0.000093056 0.000038398 0.000107136 4 6 0.000223835 -0.000004327 0.000008355 5 6 0.000157641 -0.000010790 -0.000074023 6 7 0.000119763 -0.000046028 -0.000067984 7 1 -0.000043597 0.000001009 0.000092142 8 1 -0.000072304 -0.000037566 -0.000061958 9 1 -0.000174538 -0.000007772 0.000071210 10 1 0.000000050 0.000047425 0.000089466 11 1 0.000106023 -0.000034207 -0.000148689 12 47 0.000262535 0.000115564 0.000027624 13 47 -0.000268544 0.000003311 -0.000044259 14 47 0.000133883 0.000015888 0.000004589 15 47 -0.000162038 -0.000103190 -0.000108104 16 47 0.000129703 -0.000137967 -0.000277995 17 47 0.000088320 0.000020189 0.000121267 18 47 -0.000169272 0.000127892 0.000258263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277995 RMS 0.000116979 Leave Link 716 at Wed Jul 16 05:07:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000436013 RMS 0.000132113 Search for a local minimum. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 35 36 37 38 39 40 41 Trust test= 2.48D-01 RLast= 3.01D-01 DXMaxT set to 4.06D-01 Eigenvalues --- 0.00004 0.00026 0.00193 0.00268 0.00747 Eigenvalues --- 0.00992 0.01080 0.01247 0.01347 0.01902 Eigenvalues --- 0.01949 0.01995 0.02030 0.02050 0.02115 Eigenvalues --- 0.02202 0.02796 0.03429 0.04425 0.05839 Eigenvalues --- 0.06168 0.08023 0.08848 0.09890 0.10158 Eigenvalues --- 0.11077 0.15974 0.16035 0.16131 0.16206 Eigenvalues --- 0.16486 0.19825 0.22049 0.23722 0.23739 Eigenvalues --- 0.24258 0.34031 0.34981 0.35227 0.35434 Eigenvalues --- 0.35783 0.36680 0.41660 0.42569 0.45979 Eigenvalues --- 0.47193 0.53815 0.671481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24745133D-06. Quartic linear search produced a step of -0.40661. Iteration 1 RMS(Cart)= 0.01089809 RMS(Int)= 0.00016965 Iteration 2 RMS(Cart)= 0.00013378 RMS(Int)= 0.00014938 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00014938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00018 -0.00004 0.00024 0.00020 2.65394 R2 2.57255 0.00032 0.00002 0.00029 0.00031 2.57286 R3 2.05177 0.00010 -0.00001 0.00011 0.00010 2.05187 R4 2.66276 0.00019 0.00004 0.00013 0.00017 2.66293 R5 2.05187 0.00019 0.00000 0.00031 0.00031 2.05217 R6 2.65677 0.00033 -0.00002 0.00039 0.00037 2.65714 R7 2.05463 0.00010 0.00000 0.00015 0.00015 2.05478 R8 2.65572 0.00023 0.00001 0.00025 0.00027 2.65599 R9 2.05255 0.00006 -0.00003 0.00013 0.00011 2.05265 R10 2.57047 0.00015 0.00001 0.00009 0.00009 2.57056 R11 2.05308 0.00016 -0.00005 0.00028 0.00023 2.05331 R12 4.29985 0.00003 0.00010 0.00031 0.00041 4.30026 R13 5.55015 0.00016 -0.00475 0.00152 -0.00322 5.54693 R14 4.99375 0.00000 0.00017 -0.00024 -0.00012 4.99363 R15 5.53048 -0.00017 0.00230 0.00156 0.00388 5.53436 R16 5.42749 0.00016 0.00430 -0.00261 0.00166 5.42916 R17 5.29375 0.00001 -0.00121 -0.00083 -0.00199 5.29176 R18 5.37951 0.00006 0.00015 -0.00069 -0.00055 5.37896 R19 5.60558 -0.00004 0.00141 0.00532 0.00672 5.61230 R20 5.16441 0.00041 0.00141 0.00080 0.00223 5.16664 R21 5.10706 0.00028 0.00094 -0.00003 0.00092 5.10798 A1 2.13032 -0.00004 -0.00002 0.00003 0.00001 2.13034 A2 2.12863 0.00002 -0.00001 -0.00006 -0.00007 2.12856 A3 2.02422 0.00002 0.00003 0.00003 0.00006 2.02427 A4 2.07570 -0.00002 0.00000 -0.00011 -0.00011 2.07558 A5 2.08811 0.00002 0.00005 0.00002 0.00006 2.08817 A6 2.11938 0.00000 -0.00005 0.00010 0.00005 2.11942 A7 2.07503 0.00005 0.00003 0.00005 0.00008 2.07511 A8 2.10398 -0.00005 -0.00002 -0.00012 -0.00014 2.10384 A9 2.10417 0.00000 -0.00001 0.00007 0.00006 2.10423 A10 2.07683 -0.00002 -0.00004 0.00006 0.00002 2.07685 A11 2.13414 -0.00007 -0.00011 0.00010 -0.00001 2.13414 A12 2.07221 0.00008 0.00015 -0.00016 -0.00001 2.07220 A13 2.13011 -0.00007 0.00002 -0.00016 -0.00014 2.12997 A14 2.10368 0.00013 0.00014 0.00007 0.00021 2.10390 A15 2.04937 -0.00007 -0.00017 0.00010 -0.00007 2.04930 A16 2.07837 0.00010 0.00001 0.00013 0.00014 2.07851 A17 2.09818 0.00013 0.00021 0.00007 0.00028 2.09846 A18 2.10663 -0.00023 -0.00022 -0.00020 -0.00042 2.10621 A19 1.99847 0.00013 0.00344 -0.00082 0.00252 2.00099 A20 3.07521 0.00015 0.00452 -0.00142 0.00331 3.07852 A21 2.15830 -0.00017 -0.00421 0.00169 -0.00239 2.15591 A22 2.12515 0.00004 0.00080 -0.00105 -0.00024 2.12491 A23 2.25284 -0.00003 -0.00120 0.00129 0.00009 2.25293 A24 2.74543 -0.00013 -0.00510 -0.00056 -0.00562 2.73981 A25 1.84370 -0.00022 0.00019 -0.00177 -0.00193 1.84177 A26 2.53135 0.00012 0.00291 0.00131 0.00442 2.53577 A27 2.76925 -0.00020 -0.00393 -0.00057 -0.00464 2.76461 A28 2.40566 -0.00042 -0.00224 -0.00140 -0.00363 2.40203 A29 2.83411 0.00044 0.00253 0.00225 0.00478 2.83890 D1 0.00383 0.00000 0.00021 0.00018 0.00039 0.00422 D2 -3.14089 0.00000 0.00006 0.00014 0.00020 -3.14069 D3 -3.13271 0.00000 0.00044 0.00010 0.00054 -3.13218 D4 0.00575 0.00000 0.00028 0.00006 0.00035 0.00609 D5 -0.00391 0.00001 -0.00016 0.00007 -0.00009 -0.00400 D6 3.14071 0.00003 0.00029 0.00131 0.00160 -3.14088 D7 3.13292 0.00001 -0.00037 0.00014 -0.00023 3.13269 D8 -0.00565 0.00003 0.00008 0.00138 0.00146 -0.00419 D9 -0.00011 -0.00001 -0.00005 -0.00022 -0.00027 -0.00038 D10 3.13900 0.00000 -0.00008 -0.00024 -0.00032 3.13868 D11 -3.13851 -0.00001 0.00011 -0.00018 -0.00008 -3.13859 D12 0.00060 0.00000 0.00007 -0.00020 -0.00013 0.00047 D13 -0.00331 0.00000 -0.00015 0.00003 -0.00012 -0.00343 D14 3.13562 -0.00001 -0.00029 0.00010 -0.00019 3.13543 D15 3.14076 0.00000 -0.00012 0.00005 -0.00007 3.14069 D16 -0.00348 -0.00002 -0.00026 0.00012 -0.00015 -0.00363 D17 0.00335 0.00001 0.00021 0.00022 0.00043 0.00378 D18 3.13856 -0.00001 0.00010 0.00038 0.00047 3.13904 D19 -3.13569 0.00002 0.00035 0.00015 0.00050 -3.13518 D20 -0.00047 0.00001 0.00023 0.00031 0.00055 0.00008 D21 0.00026 -0.00001 -0.00005 -0.00027 -0.00032 -0.00006 D22 3.13882 -0.00003 -0.00051 -0.00151 -0.00202 3.13679 D23 -3.13515 0.00000 0.00006 -0.00043 -0.00037 -3.13551 D24 0.00341 -0.00002 -0.00040 -0.00167 -0.00207 0.00134 D25 0.11511 -0.00004 0.00938 -0.00257 0.00711 0.12221 D26 0.14938 0.00000 0.08036 -0.06875 0.01155 0.16093 D27 -2.97319 0.00002 0.00842 0.00115 0.00933 -2.96386 D28 -3.02341 -0.00002 0.00984 -0.00132 0.00883 -3.01459 D29 -2.98914 0.00002 0.08083 -0.06749 0.01327 -2.97587 D30 0.17147 0.00004 0.00888 0.00240 0.01105 0.18252 D31 0.41284 -0.00015 0.01040 -0.00864 0.00208 0.41492 D32 -0.17140 -0.00002 -0.00566 -0.00213 -0.00686 -0.17826 D33 -2.67172 -0.00009 0.00931 -0.00467 0.00438 -2.66733 D34 3.02723 0.00004 -0.00675 0.00184 -0.00455 3.02267 D35 2.80484 -0.00010 -0.01227 0.00261 -0.00961 2.79523 D36 -0.52645 0.00010 -0.02860 0.01139 -0.01769 -0.54414 D37 -0.24160 0.00013 -0.01064 0.00277 -0.00791 -0.24950 D38 0.14857 -0.00003 0.00963 -0.00566 0.00400 0.15257 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.047460 0.001800 NO RMS Displacement 0.010943 0.001200 NO Predicted change in Energy=-3.091162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:07:21 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918895 0.384439 -0.341129 2 6 0 0.688188 0.637595 1.020871 3 6 0 1.783283 0.949253 1.851160 4 6 0 3.070988 0.995976 1.288365 5 6 0 3.225601 0.726513 -0.082358 6 7 0 2.167410 0.426071 -0.882566 7 1 0 1.634458 1.152528 2.908915 8 1 0 0.110721 0.148251 -1.026723 9 1 0 -0.324089 0.592980 1.411540 10 1 0 3.952480 1.235896 1.875968 11 1 0 4.208794 0.757943 -0.543839 12 47 0 2.469846 0.006641 -3.098633 13 47 0 -0.011646 -0.280869 -4.639927 14 47 0 2.655410 -0.476976 -5.689880 15 47 0 5.100686 -0.368061 -4.329608 16 47 0 7.872512 -1.005165 -4.444463 17 47 0 7.070523 0.412622 -2.248600 18 47 0 7.064665 1.724888 0.114508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404407 0.000000 3 C 2.423286 1.409164 0.000000 4 C 2.767803 2.424402 1.406096 0.000000 5 C 2.346247 2.768300 2.422476 1.405488 0.000000 6 N 1.361498 2.419899 2.809721 2.419542 1.360282 7 H 3.415373 2.173773 1.087343 2.171246 3.414812 8 H 1.085803 2.183018 3.423635 3.852460 3.305857 9 H 2.158783 1.085963 2.182020 3.421129 3.853552 10 H 3.852679 3.427062 2.188194 1.086217 2.150085 11 H 3.317233 3.854539 3.414048 2.169846 1.086564 12 Ag 3.186222 4.532408 5.085307 4.537169 3.191755 13 Ag 4.448394 5.777368 6.846107 6.802765 5.680319 14 Ag 5.689170 7.081414 7.724120 7.144102 5.763489 15 Ag 5.827658 7.007789 7.137392 6.127143 4.770027 16 Ag 8.192749 9.175132 8.974037 7.741092 6.604578 17 Ag 6.440635 7.174556 6.711998 5.370913 4.424314 18 Ag 6.306735 6.531704 5.613428 4.225957 3.971640 6 7 8 9 10 6 N 0.000000 7 H 3.897063 0.000000 8 H 2.080368 4.338155 0.000000 9 H 3.390921 2.528068 2.516340 0.000000 10 H 3.384051 2.539125 4.936364 4.349491 0.000000 11 H 2.095740 4.324860 4.171223 4.939407 2.479839 12 Ag 2.275597 6.172646 3.142982 5.337745 5.334410 13 Ag 4.400660 7.858072 3.640654 6.122212 7.776359 14 Ag 4.915680 8.811180 5.348961 7.775113 7.865010 15 Ag 4.595307 8.168423 6.006278 7.956918 6.511545 16 Ag 6.876317 9.881352 8.559013 10.199564 7.767680 17 Ag 5.089868 7.529822 7.071189 8.252844 5.235650 18 Ag 5.163738 6.133796 7.221186 7.586645 3.609370 11 12 13 14 15 11 H 0.000000 12 Ag 3.180467 0.000000 13 Ag 5.972369 2.935311 0.000000 14 Ag 5.515412 2.642514 2.872986 0.000000 15 Ag 4.049123 2.928655 5.122483 2.800281 0.000000 16 Ag 5.634381 5.658959 7.919770 5.389638 2.846422 17 Ag 3.348873 4.696127 7.507097 5.668070 2.969902 18 Ag 3.086163 5.864215 8.757962 7.614503 5.290351 16 17 18 16 Ag 0.000000 17 Ag 2.734067 0.000000 18 Ag 5.374944 2.703027 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1384953 0.0742911 0.0493747 Leave Link 202 at Wed Jul 16 05:07:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1743.2077588854 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:07:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4460 LenP2D= 18406. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:07:59 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:08:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10242.2949063114 Leave Link 401 at Wed Jul 16 05:08:30 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227085 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849521. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 643620128 LenX= 643620128 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91826564602 DIIS: error= 3.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91826564602 IErMin= 1 ErrMin= 3.75D-04 ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.56D-03 OVMax= 2.76D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91832949934 Delta-E= -0.000063853322 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91832949934 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-01 0.107D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.69D-04 DE=-6.39D-05 OVMax= 6.59D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91833015513 Delta-E= -0.000000655790 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91833015513 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.587D+00 0.461D+00 Coeff: -0.484D-01 0.587D+00 0.461D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=1.90D-04 DE=-6.56D-07 OVMax= 4.00D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91833069917 Delta-E= -0.000000544037 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91833069917 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.143D+00 0.254D+00 0.617D+00 Coeff: -0.143D-01 0.143D+00 0.254D+00 0.617D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=5.52D-05 DE=-5.44D-07 OVMax= 1.49D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91833075533 Delta-E= -0.000000056161 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91833075533 IErMin= 5 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.110D-01 0.895D-01 0.326D+00 0.576D+00 Coeff: -0.223D-02 0.110D-01 0.895D-01 0.326D+00 0.576D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=2.19D-05 DE=-5.62D-08 OVMax= 3.83D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91833076077 Delta-E= -0.000000005438 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91833076077 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-03-0.132D-01 0.192D-01 0.106D+00 0.308D+00 0.579D+00 Coeff: 0.616D-03-0.132D-01 0.192D-01 0.106D+00 0.308D+00 0.579D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=7.55D-06 DE=-5.44D-09 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91833076143 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91833076143 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.981D-02 0.184D-02 0.277D-01 0.120D+00 0.363D+00 Coeff-Com: 0.496D+00 Coeff: 0.654D-03-0.981D-02 0.184D-02 0.277D-01 0.120D+00 0.363D+00 Coeff: 0.496D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=3.73D-06 DE=-6.58D-10 OVMax= 1.12D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91833076157 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91833076157 IErMin= 8 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.335D-02-0.176D-02-0.143D-02 0.156D-01 0.105D+00 Coeff-Com: 0.301D+00 0.585D+00 Coeff: 0.263D-03-0.335D-02-0.176D-02-0.143D-02 0.156D-01 0.105D+00 Coeff: 0.301D+00 0.585D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.10D-06 DE=-1.44D-10 OVMax= 6.16D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91833076159 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91833076159 IErMin= 9 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.177D-03-0.679D-03-0.363D-02-0.879D-02-0.465D-02 Coeff-Com: 0.766D-01 0.283D+00 0.658D+00 Coeff: 0.285D-04-0.177D-03-0.679D-03-0.363D-02-0.879D-02-0.465D-02 Coeff: 0.766D-01 0.283D+00 0.658D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=5.07D-07 DE=-1.36D-11 OVMax= 3.62D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91833076159 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91833076159 IErMin=10 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.35D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04 0.494D-03-0.468D-04-0.165D-02-0.759D-02-0.228D-01 Coeff-Com: -0.168D-01 0.366D-01 0.333D+00 0.679D+00 Coeff: -0.293D-04 0.494D-03-0.468D-04-0.165D-02-0.759D-02-0.228D-01 Coeff: -0.168D-01 0.366D-01 0.333D+00 0.679D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.79D-07 DE=-2.27D-12 OVMax= 1.83D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91833076160 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.89D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91833076160 IErMin=11 ErrMin= 5.89D-09 ErrMax= 5.89D-09 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 2.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.279D-03 0.560D-04-0.425D-03-0.299D-02-0.114D-01 Coeff-Com: -0.194D-01-0.206D-01 0.819D-01 0.340D+00 0.633D+00 Coeff: -0.186D-04 0.279D-03 0.560D-04-0.425D-03-0.299D-02-0.114D-01 Coeff: -0.194D-01-0.206D-01 0.819D-01 0.340D+00 0.633D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=9.56D-08 DE=-1.18D-11 OVMax= 6.23D-07 SCF Done: E(RB+HF-LYP) = -1268.91833076 A.U. after 11 cycles Convg = 0.3941D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244875731494D+02 PE=-6.275631455725D+03 EE= 2.639017792928D+03 Leave Link 502 at Wed Jul 16 05:10:37 2008, MaxMem= 1009254400 cpu: 464.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4460 LenP2D= 18406. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:10:56 2008, MaxMem= 1009254400 cpu: 31.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:11:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:12:10 2008, MaxMem= 1009254400 cpu: 211.7 (Enter /share/apps//g03/l716.exe) Dipole =-9.34258149D+00-1.60337066D-01 7.27471318D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109018 0.000004154 0.000012940 2 6 -0.000028494 0.000004606 -0.000029661 3 6 -0.000008613 0.000038567 0.000052242 4 6 0.000107392 -0.000021502 -0.000013901 5 6 0.000069652 -0.000008240 -0.000004242 6 7 0.000013426 -0.000034864 -0.000047253 7 1 -0.000018711 -0.000008429 0.000043420 8 1 -0.000036478 -0.000020846 -0.000043017 9 1 -0.000069731 0.000000477 0.000029813 10 1 -0.000020884 0.000027271 0.000066632 11 1 0.000033442 -0.000023458 -0.000080674 12 47 0.000246125 0.000091446 0.000062852 13 47 -0.000255110 0.000007682 -0.000038749 14 47 0.000125955 0.000000176 -0.000031286 15 47 -0.000137997 -0.000055375 -0.000032057 16 47 0.000120027 -0.000096226 -0.000189287 17 47 0.000061339 -0.000015092 0.000039321 18 47 -0.000092322 0.000109652 0.000202906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255110 RMS 0.000082839 Leave Link 716 at Wed Jul 16 05:12:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253978 RMS 0.000071226 Search for a local minimum. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 35 36 37 38 39 40 41 42 Trust test= 1.33D+00 RLast= 3.82D-02 DXMaxT set to 4.06D-01 Eigenvalues --- 0.00004 0.00019 0.00190 0.00277 0.00677 Eigenvalues --- 0.01003 0.01064 0.01230 0.01411 0.01882 Eigenvalues --- 0.01940 0.01985 0.02031 0.02050 0.02114 Eigenvalues --- 0.02207 0.02784 0.03526 0.04373 0.05889 Eigenvalues --- 0.06009 0.07193 0.08051 0.08995 0.09985 Eigenvalues --- 0.10647 0.15980 0.16035 0.16132 0.16324 Eigenvalues --- 0.16520 0.19523 0.22033 0.23417 0.23913 Eigenvalues --- 0.24037 0.30437 0.34983 0.35075 0.35348 Eigenvalues --- 0.35521 0.36725 0.41602 0.42462 0.45771 Eigenvalues --- 0.47507 0.54289 0.652361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10870054D-05. Quartic linear search produced a step of 0.62244. Iteration 1 RMS(Cart)= 0.05859348 RMS(Int)= 0.00262134 Iteration 2 RMS(Cart)= 0.00356647 RMS(Int)= 0.00032904 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00032900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 0.00007 0.00012 0.00076 0.00088 2.65482 R2 2.57286 0.00015 0.00019 0.00088 0.00107 2.57393 R3 2.05187 0.00006 0.00006 0.00043 0.00049 2.05236 R4 2.66293 0.00011 0.00011 0.00036 0.00047 2.66340 R5 2.05217 0.00007 0.00019 0.00085 0.00104 2.05321 R6 2.65714 0.00012 0.00023 0.00108 0.00130 2.65844 R7 2.05478 0.00004 0.00009 0.00044 0.00053 2.05531 R8 2.65599 0.00010 0.00017 0.00060 0.00077 2.65675 R9 2.05265 0.00003 0.00007 0.00049 0.00056 2.05321 R10 2.57056 0.00007 0.00006 0.00020 0.00026 2.57082 R11 2.05331 0.00007 0.00014 0.00099 0.00114 2.05444 R12 4.30026 0.00001 0.00025 0.00041 0.00067 4.30092 R13 5.54693 0.00016 -0.00200 0.02776 0.02573 5.57267 R14 4.99363 0.00000 -0.00008 -0.00203 -0.00207 4.99155 R15 5.53436 -0.00007 0.00241 -0.00770 -0.00531 5.52905 R16 5.42916 0.00014 0.00104 -0.01820 -0.01714 5.41202 R17 5.29176 0.00000 -0.00124 0.00351 0.00226 5.29403 R18 5.37896 0.00007 -0.00034 -0.00118 -0.00169 5.37727 R19 5.61230 -0.00001 0.00418 0.00736 0.01135 5.62365 R20 5.16664 0.00025 0.00139 0.00006 0.00182 5.16846 R21 5.10798 0.00022 0.00057 -0.00040 0.00017 5.10816 A1 2.13034 -0.00004 0.00001 -0.00011 -0.00010 2.13024 A2 2.12856 0.00002 -0.00005 0.00018 0.00014 2.12870 A3 2.02427 0.00001 0.00004 -0.00007 -0.00003 2.02424 A4 2.07558 0.00000 -0.00007 -0.00024 -0.00031 2.07528 A5 2.08817 0.00001 0.00004 -0.00006 -0.00002 2.08816 A6 2.11942 -0.00001 0.00003 0.00030 0.00033 2.11975 A7 2.07511 0.00003 0.00005 0.00016 0.00021 2.07532 A8 2.10384 -0.00002 -0.00009 -0.00026 -0.00034 2.10349 A9 2.10423 -0.00001 0.00004 0.00010 0.00014 2.10437 A10 2.07685 -0.00002 0.00001 0.00015 0.00016 2.07701 A11 2.13414 -0.00006 0.00000 0.00014 0.00013 2.13427 A12 2.07220 0.00007 -0.00001 -0.00029 -0.00029 2.07191 A13 2.12997 -0.00002 -0.00009 -0.00045 -0.00054 2.12943 A14 2.10390 0.00008 0.00013 0.00006 0.00020 2.10409 A15 2.04930 -0.00006 -0.00004 0.00039 0.00035 2.04965 A16 2.07851 0.00005 0.00009 0.00050 0.00059 2.07910 A17 2.09846 0.00008 0.00017 -0.00115 -0.00098 2.09747 A18 2.10621 -0.00013 -0.00026 0.00065 0.00038 2.10659 A19 2.00099 0.00002 0.00157 -0.01816 -0.01659 1.98441 A20 3.07852 0.00003 0.00206 -0.02558 -0.02351 3.05502 A21 2.15591 -0.00004 -0.00149 0.02361 0.02209 2.17800 A22 2.12491 0.00002 -0.00015 -0.00509 -0.00523 2.11968 A23 2.25293 0.00000 0.00006 0.00743 0.00749 2.26043 A24 2.73981 -0.00003 -0.00350 0.02283 0.01839 2.75820 A25 1.84177 -0.00009 -0.00120 -0.00746 -0.00658 1.83519 A26 2.53577 0.00003 0.00275 -0.00630 -0.00424 2.53153 A27 2.76461 -0.00008 -0.00289 0.01010 0.00742 2.77202 A28 2.40203 -0.00023 -0.00226 0.00567 0.00339 2.40542 A29 2.83890 0.00024 0.00298 -0.00429 -0.00133 2.83757 D1 0.00422 0.00000 0.00024 -0.00029 -0.00005 0.00417 D2 -3.14069 0.00000 0.00012 0.00003 0.00016 -3.14054 D3 -3.13218 0.00000 0.00033 -0.00117 -0.00084 -3.13302 D4 0.00609 0.00000 0.00021 -0.00085 -0.00064 0.00546 D5 -0.00400 0.00001 -0.00006 0.00055 0.00049 -0.00351 D6 -3.14088 0.00002 0.00100 0.00178 0.00278 -3.13810 D7 3.13269 0.00001 -0.00014 0.00139 0.00124 3.13393 D8 -0.00419 0.00002 0.00091 0.00261 0.00353 -0.00066 D9 -0.00038 0.00000 -0.00017 -0.00034 -0.00051 -0.00089 D10 3.13868 0.00000 -0.00020 -0.00017 -0.00036 3.13832 D11 -3.13859 -0.00001 -0.00005 -0.00067 -0.00072 -3.13930 D12 0.00047 0.00000 -0.00008 -0.00049 -0.00057 -0.00010 D13 -0.00343 0.00001 -0.00007 0.00069 0.00061 -0.00282 D14 3.13543 -0.00001 -0.00012 0.00031 0.00019 3.13562 D15 3.14069 0.00000 -0.00004 0.00051 0.00047 3.14116 D16 -0.00363 -0.00001 -0.00009 0.00014 0.00005 -0.00358 D17 0.00378 0.00000 0.00027 -0.00044 -0.00018 0.00360 D18 3.13904 -0.00001 0.00030 -0.00039 -0.00009 3.13894 D19 -3.13518 0.00001 0.00031 -0.00008 0.00023 -3.13495 D20 0.00008 0.00001 0.00034 -0.00003 0.00031 0.00039 D21 -0.00006 -0.00001 -0.00020 -0.00018 -0.00038 -0.00044 D22 3.13679 -0.00002 -0.00126 -0.00142 -0.00268 3.13411 D23 -3.13551 0.00000 -0.00023 -0.00023 -0.00046 -3.13597 D24 0.00134 -0.00001 -0.00129 -0.00147 -0.00276 -0.00142 D25 0.12221 -0.00003 0.00442 -0.03837 -0.03405 0.08817 D26 0.16093 0.00000 0.00719 -0.06757 -0.06031 0.10062 D27 -2.96386 0.00000 0.00581 -0.04534 -0.03951 -3.00338 D28 -3.01459 -0.00002 0.00549 -0.03712 -0.03173 -3.04631 D29 -2.97587 0.00001 0.00826 -0.06632 -0.05799 -3.03386 D30 0.18252 0.00001 0.00688 -0.04409 -0.03719 0.14533 D31 0.41492 -0.00007 0.00129 -0.05650 -0.05588 0.35904 D32 -0.17826 -0.00001 -0.00427 0.04274 0.03785 -0.14041 D33 -2.66733 -0.00005 0.00273 -0.06365 -0.06150 -2.72884 D34 3.02267 0.00002 -0.00283 0.03560 0.03224 3.05491 D35 2.79523 -0.00002 -0.00598 0.06293 0.05562 2.85085 D36 -0.54414 0.00003 -0.01101 0.12511 0.11461 -0.42952 D37 -0.24950 0.00004 -0.00492 0.04791 0.04307 -0.20644 D38 0.15257 -0.00002 0.00249 -0.04782 -0.04541 0.10716 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.272083 0.001800 NO RMS Displacement 0.058271 0.001200 NO Predicted change in Energy=-6.525240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:12:32 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917784 0.401702 -0.347004 2 6 0 0.673848 0.669328 1.010397 3 6 0 1.763199 0.974193 1.851121 4 6 0 3.058725 0.999318 1.303370 5 6 0 3.226507 0.716433 -0.063511 6 7 0 2.173724 0.423135 -0.873673 7 1 0 1.604127 1.188636 2.905463 8 1 0 0.114975 0.169099 -1.040491 9 1 0 -0.344044 0.640553 1.389317 10 1 0 3.936463 1.232911 1.899623 11 1 0 4.216032 0.731183 -0.513563 12 47 0 2.494981 -0.013798 -3.084065 13 47 0 -0.010580 -0.359260 -4.600312 14 47 0 2.640324 -0.526178 -5.671230 15 47 0 5.108078 -0.347337 -4.357270 16 47 0 7.899643 -0.861185 -4.557660 17 47 0 7.091926 0.398127 -2.268091 18 47 0 7.093013 1.583664 0.161179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404873 0.000000 3 C 2.423680 1.409413 0.000000 4 C 2.768485 2.425359 1.406786 0.000000 5 C 2.347259 2.769758 2.423535 1.405894 0.000000 6 N 1.362066 2.420735 2.810106 2.419655 1.360418 7 H 3.415973 2.174022 1.087624 2.172187 3.416122 8 H 1.086062 2.183738 3.424360 3.853390 3.306916 9 H 2.159646 1.086514 2.182900 3.422709 3.855554 10 H 3.853656 3.428265 2.189146 1.086511 2.150507 11 H 3.318847 3.856598 3.415724 2.170830 1.087164 12 Ag 3.186172 4.532969 5.086029 4.538040 3.192510 13 Ag 4.419451 5.745128 6.822417 6.791158 5.676126 14 Ag 5.672344 7.066853 7.720506 7.151730 5.773578 15 Ag 5.848235 7.036181 7.174870 6.168968 4.807107 16 Ag 8.250507 9.249748 9.060740 7.826087 6.672665 17 Ag 6.466114 7.212057 6.759814 5.420653 4.461274 18 Ag 6.307832 6.539331 5.624435 4.233384 3.968935 6 7 8 9 10 6 N 0.000000 7 H 3.897730 0.000000 8 H 2.081060 4.339076 0.000000 9 H 3.392278 2.528728 2.517327 0.000000 10 H 3.384399 2.540367 4.937584 4.351326 0.000000 11 H 2.096568 4.326783 4.172801 4.942010 2.480596 12 Ag 2.275951 6.173647 3.142304 5.338482 5.335663 13 Ag 4.389893 7.831980 3.601007 6.081651 7.769383 14 Ag 4.912786 8.807607 5.320201 7.753647 7.879859 15 Ag 4.619471 8.208786 6.016544 7.982782 6.558854 16 Ag 6.928737 9.976647 8.604244 10.275219 7.860568 17 Ag 5.112118 7.583304 7.087828 8.290299 5.293737 18 Ag 5.159181 6.149390 7.220666 7.596551 3.620638 11 12 13 14 15 11 H 0.000000 12 Ag 3.181901 0.000000 13 Ag 5.979534 2.948929 0.000000 14 Ag 5.537629 2.641416 2.863917 0.000000 15 Ag 4.090602 2.925846 5.124438 2.801479 0.000000 16 Ag 5.697310 5.665679 7.926246 5.386344 2.845529 17 Ag 3.385271 4.686940 7.513886 5.679124 2.975909 18 Ag 3.075552 5.850248 8.769708 7.635107 5.299539 16 17 18 16 Ag 0.000000 17 Ag 2.735032 0.000000 18 Ag 5.375442 2.703119 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1381991 0.0744876 0.0490481 Leave Link 202 at Wed Jul 16 05:12:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.7200845350 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:12:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18387. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:13:10 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:13:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10243.5712434692 Leave Link 401 at Wed Jul 16 05:13:41 2008, MaxMem= 1009254400 cpu: 37.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91688129399 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91688129399 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 4.50D-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= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.61D-04 MaxDP=9.75D-03 OVMax= 1.32D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91756428544 Delta-E= -0.000682991456 Rises=F Damp=T DIIS: error= 6.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91756428544 IErMin= 2 ErrMin= 6.58D-04 ErrMax= 6.58D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.212D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=6.42D-03 DE=-6.83D-04 OVMax= 2.74D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91832557259 Delta-E= -0.000761287148 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91832557259 IErMin= 3 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.609D+00 0.113D+01 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.608D+00 0.113D+01 0.479D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=8.70D-04 DE=-7.61D-04 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91833498828 Delta-E= -0.000009415692 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91833498828 IErMin= 4 ErrMin= 8.95D-05 ErrMax= 8.95D-05 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 7.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.267D+00 0.266D+00 0.613D+00 Coeff: -0.147D+00 0.267D+00 0.266D+00 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=2.50D-04 DE=-9.42D-06 OVMax= 7.23D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91833615993 Delta-E= -0.000001171642 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91833615993 IErMin= 5 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 8.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.173D-01 0.952D-01 0.340D+00 0.559D+00 Coeff: -0.107D-01 0.173D-01 0.952D-01 0.340D+00 0.559D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=9.34D-05 DE=-1.17D-06 OVMax= 1.94D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91833629966 Delta-E= -0.000000139731 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91833629966 IErMin= 6 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.313D-01 0.210D-01 0.119D+00 0.325D+00 0.550D+00 Coeff: 0.164D-01-0.313D-01 0.210D-01 0.119D+00 0.325D+00 0.550D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.68D-05 DE=-1.40D-07 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91833631807 Delta-E= -0.000000018410 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91833631807 IErMin= 7 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.221D-01 0.301D-02 0.358D-01 0.137D+00 0.348D+00 Coeff-Com: 0.487D+00 Coeff: 0.117D-01-0.221D-01 0.301D-02 0.358D-01 0.137D+00 0.348D+00 Coeff: 0.487D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=1.41D-05 DE=-1.84D-08 OVMax= 4.52D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91833632164 Delta-E= -0.000000003569 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91833632164 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.642D-02-0.159D-02-0.765D-03 0.158D-01 0.888D-01 Coeff-Com: 0.270D+00 0.630D+00 Coeff: 0.345D-02-0.642D-02-0.159D-02-0.765D-03 0.158D-01 0.888D-01 Coeff: 0.270D+00 0.630D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.99D-06 DE=-3.57D-09 OVMax= 3.19D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91833632217 Delta-E= -0.000000000533 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91833632217 IErMin= 9 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.171D-03-0.854D-03-0.375D-02-0.904D-02-0.412D-02 Coeff-Com: 0.603D-01 0.289D+00 0.668D+00 Coeff: 0.109D-03-0.171D-03-0.854D-03-0.375D-02-0.904D-02-0.412D-02 Coeff: 0.603D-01 0.289D+00 0.668D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=2.26D-06 DE=-5.33D-10 OVMax= 1.59D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.91833632223 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91833632223 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-03 0.963D-03-0.180D-03-0.197D-02-0.769D-02-0.171D-01 Coeff-Com: -0.150D-01 0.454D-01 0.332D+00 0.664D+00 Coeff: -0.507D-03 0.963D-03-0.180D-03-0.197D-02-0.769D-02-0.171D-01 Coeff: -0.150D-01 0.454D-01 0.332D+00 0.664D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=1.23D-06 DE=-5.82D-11 OVMax= 7.99D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91833632223 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91833632223 IErMin=11 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 8.08D-13 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-03 0.534D-03 0.194D-04-0.570D-03-0.286D-02-0.864D-02 Coeff-Com: -0.183D-01-0.217D-01 0.777D-01 0.354D+00 0.620D+00 Coeff: -0.284D-03 0.534D-03 0.194D-04-0.570D-03-0.286D-02-0.864D-02 Coeff: -0.183D-01-0.217D-01 0.777D-01 0.354D+00 0.620D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=4.93D-07 DE= 2.73D-12 OVMax= 3.09D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91833632226 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91833632226 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 7.74D-14 BMatP= 8.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.115D-03 0.319D-04-0.581D-05-0.309D-03-0.149D-02 Coeff-Com: -0.601D-02-0.158D-01-0.888D-02 0.817D-01 0.288D+00 0.663D+00 Coeff: -0.617D-04 0.115D-03 0.319D-04-0.581D-05-0.309D-03-0.149D-02 Coeff: -0.601D-02-0.158D-01-0.888D-02 0.817D-01 0.288D+00 0.663D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=1.64D-07 DE=-3.77D-11 OVMax= 1.05D-06 SCF Done: E(RB+HF-LYP) = -1268.91833632 A.U. after 12 cycles Convg = 0.6173D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244792629292D+02 PE=-6.272646320651D+03 EE= 2.637528636864D+03 Leave Link 502 at Wed Jul 16 05:15:56 2008, MaxMem= 1009254400 cpu: 493.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18387. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:16:14 2008, MaxMem= 1009254400 cpu: 31.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:16:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:17:29 2008, MaxMem= 1009254400 cpu: 213.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.37679523D+00-6.00016605D-02 7.27163003D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184732 0.000034660 0.000150181 2 6 0.000030395 -0.000001920 -0.000194176 3 6 0.000253484 0.000027423 -0.000096514 4 6 -0.000151293 -0.000027179 -0.000043790 5 6 -0.000023054 0.000063803 0.000175278 6 7 -0.000249166 -0.000025709 0.000076955 7 1 0.000056712 -0.000046430 -0.000132825 8 1 0.000113797 -0.000014614 0.000017759 9 1 0.000298758 0.000021039 -0.000095819 10 1 -0.000205574 -0.000055164 0.000027754 11 1 -0.000311791 -0.000057996 0.000037203 12 47 0.000329283 0.000092522 0.000123404 13 47 -0.000372650 0.000027616 -0.000004490 14 47 0.000185037 -0.000025585 -0.000181860 15 47 -0.000110199 -0.000031242 0.000184251 16 47 0.000099640 -0.000066584 -0.000202544 17 47 -0.000037583 -0.000047075 -0.000093960 18 47 -0.000090527 0.000132437 0.000253193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372650 RMS 0.000144553 Leave Link 716 at Wed Jul 16 05:17:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543091 RMS 0.000138518 Search for a local minimum. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 Trust test= 8.52D-01 RLast= 2.11D-01 DXMaxT set to 5.74D-01 Eigenvalues --- 0.00004 0.00032 0.00195 0.00277 0.00624 Eigenvalues --- 0.00991 0.01056 0.01287 0.01374 0.01880 Eigenvalues --- 0.01939 0.01985 0.02033 0.02053 0.02115 Eigenvalues --- 0.02209 0.02812 0.03567 0.04429 0.05868 Eigenvalues --- 0.05995 0.06982 0.08110 0.09005 0.10076 Eigenvalues --- 0.10781 0.15983 0.16035 0.16139 0.16325 Eigenvalues --- 0.16539 0.19586 0.22025 0.23255 0.24037 Eigenvalues --- 0.24092 0.29090 0.34984 0.35041 0.35333 Eigenvalues --- 0.35510 0.37416 0.41577 0.42487 0.45715 Eigenvalues --- 0.47949 0.54621 0.769661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07128382D-06. Quartic linear search produced a step of -0.19015. Iteration 1 RMS(Cart)= 0.01187183 RMS(Int)= 0.00014833 Iteration 2 RMS(Cart)= 0.00032305 RMS(Int)= 0.00008353 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65482 -0.00031 -0.00017 0.00004 -0.00012 2.65470 R2 2.57393 -0.00047 -0.00020 0.00006 -0.00014 2.57379 R3 2.05236 -0.00010 -0.00009 0.00002 -0.00007 2.05229 R4 2.66340 -0.00015 -0.00009 0.00002 -0.00007 2.66333 R5 2.05321 -0.00032 -0.00020 0.00008 -0.00012 2.05310 R6 2.65844 -0.00054 -0.00025 0.00011 -0.00014 2.65830 R7 2.05531 -0.00014 -0.00010 0.00004 -0.00007 2.05525 R8 2.65675 -0.00025 -0.00015 0.00007 -0.00007 2.65668 R9 2.05321 -0.00016 -0.00011 0.00000 -0.00011 2.05310 R10 2.57082 -0.00016 -0.00005 0.00004 -0.00001 2.57081 R11 2.05444 -0.00030 -0.00022 0.00002 -0.00019 2.05425 R12 4.30092 -0.00008 -0.00013 -0.00011 -0.00023 4.30069 R13 5.57267 0.00018 -0.00489 0.00429 -0.00060 5.57206 R14 4.99155 0.00006 0.00039 0.00042 0.00080 4.99235 R15 5.52905 -0.00024 0.00101 -0.00067 0.00035 5.52940 R16 5.41202 0.00025 0.00326 -0.00079 0.00247 5.41449 R17 5.29403 0.00007 -0.00043 0.00034 -0.00010 5.29393 R18 5.37727 0.00005 0.00032 0.00026 0.00060 5.37787 R19 5.62365 -0.00014 -0.00216 0.00241 0.00028 5.62394 R20 5.16846 0.00026 -0.00035 0.00322 0.00282 5.17128 R21 5.10816 0.00028 -0.00003 0.00013 0.00010 5.10825 A1 2.13024 -0.00007 0.00002 -0.00003 -0.00001 2.13023 A2 2.12870 0.00009 -0.00003 0.00007 0.00004 2.12874 A3 2.02424 -0.00003 0.00001 -0.00004 -0.00003 2.02421 A4 2.07528 0.00010 0.00006 -0.00001 0.00004 2.07532 A5 2.08816 -0.00003 0.00000 0.00002 0.00003 2.08818 A6 2.11975 -0.00008 -0.00006 -0.00001 -0.00007 2.11968 A7 2.07532 -0.00002 -0.00004 0.00005 0.00001 2.07533 A8 2.10349 0.00005 0.00007 -0.00006 0.00001 2.10350 A9 2.10437 -0.00003 -0.00003 0.00001 -0.00002 2.10435 A10 2.07701 -0.00008 -0.00003 -0.00004 -0.00007 2.07694 A11 2.13427 -0.00009 -0.00003 -0.00011 -0.00014 2.13413 A12 2.07191 0.00017 0.00006 0.00015 0.00021 2.07211 A13 2.12943 0.00012 0.00010 -0.00004 0.00007 2.12949 A14 2.10409 0.00005 -0.00004 0.00030 0.00026 2.10436 A15 2.04965 -0.00017 -0.00007 -0.00027 -0.00033 2.04932 A16 2.07910 -0.00005 -0.00011 0.00007 -0.00005 2.07905 A17 2.09747 0.00016 0.00019 0.00085 0.00104 2.09851 A18 2.10659 -0.00010 -0.00007 -0.00093 -0.00100 2.10559 A19 1.98441 0.00008 0.00315 -0.00052 0.00268 1.98708 A20 3.05502 0.00010 0.00447 -0.00121 0.00308 3.05809 A21 2.17800 -0.00015 -0.00420 0.00084 -0.00340 2.17460 A22 2.11968 0.00007 0.00099 -0.00047 0.00052 2.12019 A23 2.26043 -0.00007 -0.00142 0.00101 -0.00043 2.26000 A24 2.75820 -0.00008 -0.00350 0.00110 -0.00223 2.75598 A25 1.83519 -0.00013 0.00125 -0.00167 -0.00082 1.83438 A26 2.53153 0.00005 0.00081 0.00063 0.00159 2.53312 A27 2.77202 -0.00011 -0.00141 -0.00106 -0.00257 2.76946 A28 2.40542 -0.00023 -0.00064 -0.00098 -0.00163 2.40379 A29 2.83757 0.00023 0.00025 0.00157 0.00183 2.83940 D1 0.00417 -0.00003 0.00001 -0.00015 -0.00014 0.00403 D2 -3.14054 -0.00001 -0.00003 -0.00007 -0.00010 -3.14063 D3 -3.13302 -0.00002 0.00016 -0.00028 -0.00012 -3.13313 D4 0.00546 -0.00001 0.00012 -0.00019 -0.00007 0.00539 D5 -0.00351 0.00002 -0.00009 0.00029 0.00019 -0.00332 D6 -3.13810 0.00002 -0.00053 0.00227 0.00174 -3.13636 D7 3.13393 0.00002 -0.00024 0.00041 0.00017 3.13410 D8 -0.00066 0.00001 -0.00067 0.00239 0.00172 0.00105 D9 -0.00089 0.00001 0.00010 -0.00004 0.00006 -0.00083 D10 3.13832 0.00002 0.00007 -0.00002 0.00005 3.13837 D11 -3.13930 -0.00001 0.00014 -0.00012 0.00001 -3.13929 D12 -0.00010 0.00001 0.00011 -0.00011 0.00000 -0.00010 D13 -0.00282 0.00001 -0.00012 0.00008 -0.00003 -0.00285 D14 3.13562 0.00002 -0.00004 0.00009 0.00005 3.13567 D15 3.14116 0.00000 -0.00009 0.00007 -0.00002 3.14114 D16 -0.00358 0.00000 -0.00001 0.00007 0.00006 -0.00352 D17 0.00360 -0.00002 0.00003 0.00005 0.00009 0.00369 D18 3.13894 0.00001 0.00002 0.00018 0.00020 3.13914 D19 -3.13495 -0.00003 -0.00004 0.00005 0.00001 -3.13495 D20 0.00039 0.00000 -0.00006 0.00018 0.00012 0.00051 D21 -0.00044 0.00000 0.00007 -0.00024 -0.00017 -0.00061 D22 3.13411 0.00001 0.00051 -0.00222 -0.00171 3.13240 D23 -3.13597 -0.00002 0.00009 -0.00036 -0.00027 -3.13625 D24 -0.00142 -0.00002 0.00052 -0.00234 -0.00182 -0.00324 D25 0.08817 -0.00001 0.00647 -0.00334 0.00325 0.09141 D26 0.10062 0.00000 0.01147 -0.08137 -0.06994 0.03068 D27 -3.00338 -0.00003 0.00751 0.00027 0.00771 -2.99567 D28 -3.04631 -0.00002 0.00603 -0.00133 0.00481 -3.04150 D29 -3.03386 0.00000 0.01103 -0.07937 -0.06838 -3.10224 D30 0.14533 -0.00004 0.00707 0.00227 0.00927 0.15460 D31 0.35904 -0.00005 0.01063 -0.01714 -0.00631 0.35273 D32 -0.14041 -0.00003 -0.00720 -0.00680 -0.01363 -0.15403 D33 -2.72884 -0.00007 0.01169 -0.01327 -0.00157 -2.73040 D34 3.05491 -0.00006 -0.00613 -0.00294 -0.00889 3.04602 D35 2.85085 0.00000 -0.01058 0.01086 0.00050 2.85136 D36 -0.42952 0.00000 -0.02179 0.00962 -0.01240 -0.44192 D37 -0.20644 -0.00001 -0.00819 0.00220 -0.00600 -0.21243 D38 0.10716 0.00000 0.00863 -0.00192 0.00672 0.11388 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.066261 0.001800 NO RMS Displacement 0.012161 0.001200 NO Predicted change in Energy=-2.798992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:17:51 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918093 0.400409 -0.346021 2 6 0 0.677035 0.665909 1.012243 3 6 0 1.768143 0.968992 1.851268 4 6 0 3.062516 0.994602 1.301007 5 6 0 3.227385 0.713908 -0.066640 6 7 0 2.172886 0.422381 -0.875202 7 1 0 1.611268 1.181725 2.906249 8 1 0 0.113854 0.169139 -1.038236 9 1 0 -0.340022 0.636872 1.393201 10 1 0 3.941390 1.226863 1.896000 11 1 0 4.215799 0.728815 -0.518875 12 47 0 2.491454 -0.007429 -3.087253 13 47 0 -0.011662 -0.338706 -4.610067 14 47 0 2.642393 -0.526402 -5.673215 15 47 0 5.106884 -0.355326 -4.352224 16 47 0 7.897092 -0.883850 -4.537284 17 47 0 7.085765 0.403893 -2.263075 18 47 0 7.078452 1.618728 0.151725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404807 0.000000 3 C 2.423623 1.409375 0.000000 4 C 2.768451 2.425272 1.406714 0.000000 5 C 2.347160 2.769580 2.423390 1.405855 0.000000 6 N 1.361991 2.420605 2.810025 2.419662 1.360415 7 H 3.415876 2.173964 1.087590 2.172081 3.415955 8 H 1.086024 2.183670 3.424276 3.853318 3.306788 9 H 2.159552 1.086452 2.182771 3.422534 3.855316 10 H 3.853571 3.428077 2.188950 1.086454 2.150554 11 H 3.318522 3.856311 3.415594 2.170870 1.087061 12 Ag 3.186870 4.533361 5.085819 4.537290 3.191555 13 Ag 4.426378 5.752732 6.828369 6.794783 5.678217 14 Ag 5.675489 7.069624 7.721292 7.150506 5.771852 15 Ag 5.845234 7.031642 7.168286 6.161231 4.800210 16 Ag 8.241506 9.237328 9.044923 7.809440 6.659254 17 Ag 6.458737 7.201957 6.747167 5.407232 4.450566 18 Ag 6.299371 6.528897 5.613375 4.223520 3.961957 6 7 8 9 10 6 N 0.000000 7 H 3.897614 0.000000 8 H 2.080944 4.338956 0.000000 9 H 3.392104 2.528580 2.517272 0.000000 10 H 3.384429 2.540100 4.937465 4.351022 0.000000 11 H 2.096273 4.326683 4.172401 4.941659 2.480923 12 Ag 2.275827 6.173401 3.143665 5.339180 5.334661 13 Ag 4.393258 7.838407 3.609936 6.090878 7.772165 14 Ag 4.913405 8.808412 5.325441 7.757721 7.877459 15 Ag 4.615501 8.201664 6.015641 7.978919 6.549963 16 Ag 6.919799 9.959135 8.598310 10.263201 7.841546 17 Ag 5.105185 7.569482 7.082577 8.280396 5.278474 18 Ag 5.152708 6.137465 7.212693 7.585451 3.610708 11 12 13 14 15 11 H 0.000000 12 Ag 3.179934 0.000000 13 Ag 5.979036 2.948610 0.000000 14 Ag 5.533389 2.641840 2.865226 0.000000 15 Ag 4.082151 2.926031 5.125063 2.801428 0.000000 16 Ag 5.683328 5.664947 7.927854 5.387947 2.845847 17 Ag 3.374095 4.685739 7.512210 5.677857 2.976059 18 Ag 3.071878 5.846017 8.762188 7.629556 5.298068 16 17 18 16 Ag 0.000000 17 Ag 2.736523 0.000000 18 Ag 5.377720 2.703172 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1381646 0.0745093 0.0491167 Leave Link 202 at Wed Jul 16 05:18:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1742.0664186843 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:18:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4458 LenP2D= 18391. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:18:28 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:18:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10243.3394839844 Leave Link 401 at Wed Jul 16 05:18:59 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91829384638 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91829384638 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.90D-03 OVMax= 3.05D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91833896425 Delta-E= -0.000045117865 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91833896425 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.105D+01 Coeff: -0.490D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=3.44D-04 DE=-4.51D-05 OVMax= 8.76D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91833929780 Delta-E= -0.000000333554 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91833929780 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.604D+00 0.436D+00 Coeff: -0.405D-01 0.604D+00 0.436D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=2.36D-04 DE=-3.34D-07 OVMax= 5.78D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91833993555 Delta-E= -0.000000637746 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91833993555 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.167D+00 0.237D+00 0.611D+00 Coeff: -0.143D-01 0.167D+00 0.237D+00 0.611D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=5.23D-05 DE=-6.38D-07 OVMax= 1.97D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91833998441 Delta-E= -0.000000048859 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91833998441 IErMin= 5 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.108D-01 0.728D-01 0.306D+00 0.612D+00 Coeff: -0.226D-02 0.108D-01 0.728D-01 0.306D+00 0.612D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=1.32D-05 DE=-4.89D-08 OVMax= 5.23D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91833998884 Delta-E= -0.000000004430 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91833998884 IErMin= 6 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-03-0.188D-01 0.151D-01 0.119D+00 0.390D+00 0.495D+00 Coeff: 0.691D-03-0.188D-01 0.151D-01 0.119D+00 0.390D+00 0.495D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=7.85D-06 DE=-4.43D-09 OVMax= 2.55D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91833998991 Delta-E= -0.000000001073 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91833998991 IErMin= 7 ErrMin= 7.92D-07 ErrMax= 7.92D-07 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 7.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.136D-01 0.934D-03 0.387D-01 0.167D+00 0.304D+00 Coeff-Com: 0.502D+00 Coeff: 0.725D-03-0.136D-01 0.934D-03 0.387D-01 0.167D+00 0.304D+00 Coeff: 0.502D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.50D-08 MaxDP=2.65D-06 DE=-1.07D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91833999003 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91833999003 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 8.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.359D-02-0.195D-02-0.115D-02 0.130D-01 0.637D-01 Coeff-Com: 0.260D+00 0.669D+00 Coeff: 0.250D-03-0.359D-02-0.195D-02-0.115D-02 0.130D-01 0.637D-01 Coeff: 0.260D+00 0.669D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=1.43D-06 DE=-1.14D-10 OVMax= 8.37D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91833999004 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91833999004 IErMin= 9 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 7.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.321D-04-0.681D-03-0.391D-02-0.115D-01-0.639D-02 Coeff-Com: 0.553D-01 0.307D+00 0.660D+00 Coeff: 0.243D-04-0.321D-04-0.681D-03-0.391D-02-0.115D-01-0.639D-02 Coeff: 0.553D-01 0.307D+00 0.660D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=6.38D-07 DE=-1.36D-11 OVMax= 4.01D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91833999005 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91833999005 IErMin=10 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 9.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.549D-03-0.127D-03-0.221D-02-0.923D-02-0.136D-01 Coeff-Com: -0.102D-01 0.692D-01 0.396D+00 0.570D+00 Coeff: -0.241D-04 0.549D-03-0.127D-03-0.221D-02-0.923D-02-0.136D-01 Coeff: -0.102D-01 0.692D-01 0.396D+00 0.570D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.08D-07 DE=-5.46D-12 OVMax= 1.82D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91833999005 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91833999005 IErMin=11 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 2.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.313D-03 0.261D-04-0.578D-03-0.326D-02-0.666D-02 Coeff-Com: -0.169D-01-0.191D-01 0.114D+00 0.315D+00 0.617D+00 Coeff: -0.173D-04 0.313D-03 0.261D-04-0.578D-03-0.326D-02-0.666D-02 Coeff: -0.169D-01-0.191D-01 0.114D+00 0.315D+00 0.617D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=1.56D-07 DE=-4.09D-12 OVMax= 8.84D-07 SCF Done: E(RB+HF-LYP) = -1268.91833999 A.U. after 11 cycles Convg = 0.4967D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244803877447D+02 PE=-6.273342116346D+03 EE= 2.637876969927D+03 Leave Link 502 at Wed Jul 16 05:21:07 2008, MaxMem= 1009254400 cpu: 464.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4458 LenP2D= 18391. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:21:26 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:21:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:22:40 2008, MaxMem= 1009254400 cpu: 212.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.36420658D+00-8.66731172D-02 7.27665961D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153002 0.000030130 0.000109121 2 6 0.000006422 -0.000020933 -0.000173180 3 6 0.000235925 0.000035065 -0.000084082 4 6 -0.000152928 -0.000051850 -0.000045893 5 6 -0.000054851 0.000007891 0.000166241 6 7 -0.000214100 0.000025465 0.000061556 7 1 0.000049483 -0.000040919 -0.000110636 8 1 0.000085559 0.000003913 0.000011289 9 1 0.000255218 0.000018261 -0.000084289 10 1 -0.000158643 -0.000026155 0.000017242 11 1 -0.000238986 0.000001915 0.000056392 12 47 0.000281078 0.000011734 0.000082665 13 47 -0.000308459 0.000016370 0.000005911 14 47 0.000157848 0.000015634 -0.000133950 15 47 -0.000093782 -0.000030060 0.000171472 16 47 0.000059752 -0.000018961 -0.000099964 17 47 -0.000004026 -0.000093909 -0.000188453 18 47 -0.000058513 0.000116409 0.000238558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308459 RMS 0.000123112 Leave Link 716 at Wed Jul 16 05:22:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000476074 RMS 0.000107593 Search for a local minimum. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 37 38 39 40 41 42 43 44 Trust test= 1.31D+00 RLast= 1.02D-01 DXMaxT set to 5.74D-01 Eigenvalues --- 0.00004 0.00031 0.00179 0.00270 0.00633 Eigenvalues --- 0.01000 0.01058 0.01183 0.01447 0.01878 Eigenvalues --- 0.01930 0.01977 0.02029 0.02050 0.02116 Eigenvalues --- 0.02235 0.02891 0.03258 0.03948 0.05796 Eigenvalues --- 0.06201 0.06376 0.08068 0.09142 0.09925 Eigenvalues --- 0.10687 0.15978 0.16046 0.16134 0.16291 Eigenvalues --- 0.16515 0.19592 0.22030 0.23009 0.23801 Eigenvalues --- 0.24370 0.26968 0.34980 0.35015 0.35325 Eigenvalues --- 0.35505 0.36557 0.41572 0.42472 0.45707 Eigenvalues --- 0.47335 0.53990 0.657291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.73885480D-06. Quartic linear search produced a step of 0.43898. Iteration 1 RMS(Cart)= 0.03465495 RMS(Int)= 0.00112490 Iteration 2 RMS(Cart)= 0.00140120 RMS(Int)= 0.00019797 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00019797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65470 -0.00027 -0.00005 -0.00014 -0.00019 2.65451 R2 2.57379 -0.00039 -0.00006 -0.00008 -0.00015 2.57364 R3 2.05229 -0.00007 -0.00003 0.00003 0.00000 2.05229 R4 2.66333 -0.00012 -0.00003 -0.00008 -0.00011 2.66322 R5 2.05310 -0.00027 -0.00005 -0.00017 -0.00022 2.05288 R6 2.65830 -0.00048 -0.00006 -0.00017 -0.00023 2.65807 R7 2.05525 -0.00012 -0.00003 -0.00006 -0.00009 2.05516 R8 2.65668 -0.00024 -0.00003 -0.00022 -0.00026 2.65642 R9 2.05310 -0.00012 -0.00005 -0.00006 -0.00010 2.05300 R10 2.57081 -0.00013 0.00000 -0.00003 -0.00004 2.57078 R11 2.05425 -0.00024 -0.00009 -0.00013 -0.00022 2.05403 R12 4.30069 -0.00006 -0.00010 -0.00090 -0.00100 4.29969 R13 5.57206 0.00015 -0.00026 0.02420 0.02391 5.59598 R14 4.99235 0.00002 0.00035 0.00023 0.00050 4.99285 R15 5.52940 -0.00016 0.00015 -0.01080 -0.01060 5.51880 R16 5.41449 0.00020 0.00109 -0.00545 -0.00433 5.41016 R17 5.29393 0.00004 -0.00004 0.00475 0.00473 5.29866 R18 5.37787 0.00004 0.00026 0.00257 0.00272 5.38059 R19 5.62394 -0.00010 0.00012 -0.00443 -0.00442 5.61951 R20 5.17128 0.00012 0.00124 0.00487 0.00635 5.17763 R21 5.10825 0.00026 0.00004 0.00167 0.00171 5.10997 A1 2.13023 -0.00005 0.00000 -0.00019 -0.00019 2.13004 A2 2.12874 0.00007 0.00002 0.00037 0.00039 2.12912 A3 2.02421 -0.00002 -0.00001 -0.00018 -0.00019 2.02402 A4 2.07532 0.00008 0.00002 0.00007 0.00009 2.07541 A5 2.08818 -0.00002 0.00001 0.00005 0.00006 2.08824 A6 2.11968 -0.00006 -0.00003 -0.00012 -0.00015 2.11953 A7 2.07533 -0.00002 0.00001 0.00008 0.00008 2.07541 A8 2.10350 0.00005 0.00000 0.00003 0.00003 2.10353 A9 2.10435 -0.00003 -0.00001 -0.00011 -0.00012 2.10424 A10 2.07694 -0.00006 -0.00003 -0.00009 -0.00012 2.07682 A11 2.13413 -0.00007 -0.00006 -0.00045 -0.00051 2.13362 A12 2.07211 0.00013 0.00009 0.00054 0.00063 2.07275 A13 2.12949 0.00010 0.00003 0.00003 0.00006 2.12955 A14 2.10436 0.00000 0.00012 0.00039 0.00051 2.10487 A15 2.04932 -0.00010 -0.00015 -0.00043 -0.00057 2.04875 A16 2.07905 -0.00005 -0.00002 0.00011 0.00008 2.07914 A17 2.09851 0.00006 0.00046 0.00083 0.00129 2.09980 A18 2.10559 -0.00001 -0.00044 -0.00095 -0.00140 2.10419 A19 1.98708 -0.00001 0.00118 -0.01082 -0.00955 1.97753 A20 3.05809 0.00001 0.00135 -0.01523 -0.01396 3.04414 A21 2.17460 -0.00004 -0.00149 0.01281 0.01122 2.18582 A22 2.12019 0.00005 0.00023 -0.00160 -0.00139 2.11881 A23 2.26000 -0.00004 -0.00019 0.00352 0.00332 2.26331 A24 2.75598 -0.00001 -0.00098 0.01631 0.01466 2.77064 A25 1.83438 -0.00005 -0.00036 -0.00330 -0.00275 1.83163 A26 2.53312 0.00000 0.00070 -0.00513 -0.00491 2.52821 A27 2.76946 -0.00003 -0.00113 0.00448 0.00379 2.77325 A28 2.40379 -0.00015 -0.00071 0.00467 0.00390 2.40769 A29 2.83940 0.00014 0.00080 -0.00508 -0.00434 2.83506 D1 0.00403 -0.00001 -0.00006 -0.00081 -0.00088 0.00316 D2 -3.14063 -0.00001 -0.00004 -0.00045 -0.00049 -3.14113 D3 -3.13313 -0.00001 -0.00005 -0.00148 -0.00153 -3.13466 D4 0.00539 0.00000 -0.00003 -0.00111 -0.00114 0.00424 D5 -0.00332 0.00001 0.00008 0.00063 0.00071 -0.00261 D6 -3.13636 0.00000 0.00076 0.00272 0.00349 -3.13287 D7 3.13410 0.00001 0.00007 0.00125 0.00132 3.13542 D8 0.00105 0.00000 0.00075 0.00335 0.00411 0.00516 D9 -0.00083 0.00000 0.00003 0.00023 0.00026 -0.00057 D10 3.13837 0.00001 0.00002 0.00047 0.00049 3.13886 D11 -3.13929 0.00000 0.00001 -0.00014 -0.00013 -3.13942 D12 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00001 D13 -0.00285 0.00001 -0.00001 0.00049 0.00047 -0.00238 D14 3.13567 0.00000 0.00002 0.00001 0.00003 3.13571 D15 3.14114 0.00000 -0.00001 0.00025 0.00024 3.14138 D16 -0.00352 -0.00001 0.00003 -0.00023 -0.00020 -0.00372 D17 0.00369 -0.00001 0.00004 -0.00070 -0.00066 0.00303 D18 3.13914 -0.00001 0.00009 -0.00137 -0.00129 3.13785 D19 -3.13495 -0.00001 0.00000 -0.00024 -0.00023 -3.13518 D20 0.00051 -0.00001 0.00005 -0.00091 -0.00086 -0.00035 D21 -0.00061 0.00000 -0.00007 0.00015 0.00007 -0.00054 D22 3.13240 0.00001 -0.00075 -0.00195 -0.00270 3.12970 D23 -3.13625 0.00000 -0.00012 0.00080 0.00067 -3.13557 D24 -0.00324 0.00001 -0.00080 -0.00130 -0.00210 -0.00534 D25 0.09141 -0.00001 0.00143 -0.02476 -0.02334 0.06807 D26 0.03068 0.00001 -0.03070 -0.02514 -0.05580 -0.02513 D27 -2.99567 0.00000 0.00338 -0.03268 -0.02933 -3.02500 D28 -3.04150 -0.00001 0.00211 -0.02264 -0.02053 -3.06203 D29 -3.10224 0.00000 -0.03002 -0.02301 -0.05299 3.12796 D30 0.15460 -0.00001 0.00407 -0.03055 -0.02651 0.12809 D31 0.35273 -0.00004 -0.00277 -0.05158 -0.05474 0.29799 D32 -0.15403 -0.00001 -0.00598 0.02105 0.01480 -0.13923 D33 -2.73040 -0.00004 -0.00069 -0.05984 -0.06098 -2.79139 D34 3.04602 0.00000 -0.00390 0.01279 0.00855 3.05457 D35 2.85136 0.00002 0.00022 0.05362 0.05285 2.90421 D36 -0.44192 -0.00001 -0.00544 0.06870 0.06357 -0.37835 D37 -0.21243 0.00000 -0.00263 0.02693 0.02425 -0.18818 D38 0.11388 0.00000 0.00295 -0.02150 -0.01849 0.09539 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.179830 0.001800 NO RMS Displacement 0.034347 0.001200 NO Predicted change in Energy=-4.949740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:23:02 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916662 0.415353 -0.350184 2 6 0 0.669722 0.691630 1.004766 3 6 0 1.759037 0.982165 1.850432 4 6 0 3.057638 0.985221 1.309948 5 6 0 3.228220 0.695767 -0.055029 6 7 0 2.175463 0.416173 -0.870019 7 1 0 1.597666 1.202348 2.903156 8 1 0 0.114476 0.191537 -1.047216 9 1 0 -0.350293 0.680000 1.378342 10 1 0 3.935105 1.207023 1.910879 11 1 0 4.219623 0.694313 -0.500639 12 47 0 2.506330 -0.022965 -3.077885 13 47 0 -0.013600 -0.376795 -4.592429 14 47 0 2.635960 -0.565946 -5.660341 15 47 0 5.110261 -0.349666 -4.359159 16 47 0 7.913243 -0.788688 -4.599140 17 47 0 7.091267 0.403284 -2.273089 18 47 0 7.091946 1.559767 0.171207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404705 0.000000 3 C 2.423548 1.409315 0.000000 4 C 2.768496 2.425175 1.406590 0.000000 5 C 2.347136 2.769312 2.423078 1.405719 0.000000 6 N 1.361914 2.420320 2.809736 2.419567 1.360396 7 H 3.415750 2.173890 1.087543 2.171860 3.415581 8 H 1.086024 2.183808 3.424330 3.853356 3.306672 9 H 2.159402 1.086336 2.182532 3.422255 3.854939 10 H 3.853589 3.427740 2.188490 1.086399 2.150782 11 H 3.318133 3.855910 3.415388 2.170959 1.086945 12 Ag 3.187399 4.533410 5.084982 4.535797 3.189883 13 Ag 4.414694 5.739081 6.819052 6.791586 5.678713 14 Ag 5.667159 7.061957 7.718637 7.153241 5.776003 15 Ag 5.851787 7.040907 7.180773 6.175271 4.812540 16 Ag 8.273783 9.277052 9.088848 7.851177 6.693429 17 Ag 6.467106 7.215519 6.765442 5.426506 4.464131 18 Ag 6.302036 6.534021 5.620795 4.231132 3.965609 6 7 8 9 10 6 N 0.000000 7 H 3.897278 0.000000 8 H 2.080752 4.339012 0.000000 9 H 3.391781 2.528329 2.517526 0.000000 10 H 3.384550 2.539343 4.937483 4.350401 0.000000 11 H 2.095803 4.326497 4.171781 4.941144 2.481782 12 Ag 2.275299 6.172513 3.144931 5.339701 5.333107 13 Ag 4.390573 7.827749 3.592762 6.072914 7.771342 14 Ag 4.911598 8.805589 5.311552 7.746815 7.883816 15 Ag 4.623164 8.215126 6.018284 7.987289 6.566403 16 Ag 6.948392 10.006757 8.625414 10.304046 7.885986 17 Ag 5.112132 7.590235 7.086834 8.293753 5.302164 18 Ag 5.154004 6.146414 7.213992 7.590658 3.621674 11 12 13 14 15 11 H 0.000000 12 Ag 3.176799 0.000000 13 Ag 5.984161 2.961264 0.000000 14 Ag 5.542451 2.642104 2.862932 0.000000 15 Ag 4.095279 2.920421 5.129240 2.803929 0.000000 16 Ag 5.713128 5.668797 7.937540 5.387530 2.847286 17 Ag 3.387125 4.674509 7.514452 5.680021 2.973719 18 Ag 3.074188 5.838622 8.771048 7.640773 5.300682 16 17 18 16 Ag 0.000000 17 Ag 2.739882 0.000000 18 Ag 5.380146 2.704078 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1380190 0.0745815 0.0489529 Leave Link 202 at Wed Jul 16 05:23:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.2783501119 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:23:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18387. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:23:39 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:23:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10244.1579641164 Leave Link 401 at Wed Jul 16 05:24:10 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91755274253 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91755274253 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.99D-04 MaxDP=5.82D-03 OVMax= 8.70D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91792433178 Delta-E= -0.000371589253 Rises=F Damp=T DIIS: error= 7.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91792433178 IErMin= 2 ErrMin= 7.24D-04 ErrMax= 7.24D-04 EMaxC= 1.00D-01 BMatC= 7.47D-05 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.24D-03 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=3.65D-03 DE=-3.72D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.91834157786 Delta-E= -0.000417246084 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91834157786 IErMin= 3 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 7.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.563D+00 0.104D+01 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.103D+01 0.528D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=5.76D-04 DE=-4.17D-04 OVMax= 8.72D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91834433412 Delta-E= -0.000002756254 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91834433412 IErMin= 4 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.206D+00 0.327D+00 0.581D+00 Coeff: -0.115D+00 0.206D+00 0.327D+00 0.581D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.99D-04 DE=-2.76D-06 OVMax= 3.05D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91834502075 Delta-E= -0.000000686629 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91834502075 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-02 0.136D-01 0.128D+00 0.296D+00 0.571D+00 Coeff: -0.865D-02 0.136D-01 0.128D+00 0.296D+00 0.571D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=5.34D-05 DE=-6.87D-07 OVMax= 1.01D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91834506718 Delta-E= -0.000000046433 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91834506718 IErMin= 6 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.286D-01 0.244D-01 0.791D-01 0.316D+00 0.594D+00 Coeff: 0.151D-01-0.286D-01 0.244D-01 0.791D-01 0.316D+00 0.594D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.38D-07 MaxDP=1.86D-05 DE=-4.64D-08 OVMax= 6.39D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91834507418 Delta-E= -0.000000007000 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91834507418 IErMin= 7 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-02-0.158D-01 0.259D-02 0.156D-01 0.106D+00 0.311D+00 Coeff-Com: 0.572D+00 Coeff: 0.844D-02-0.158D-01 0.259D-02 0.156D-01 0.106D+00 0.311D+00 Coeff: 0.572D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=8.41D-06 DE=-7.00D-09 OVMax= 3.48D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91834507500 Delta-E= -0.000000000825 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91834507500 IErMin= 8 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.538D-02-0.147D-02-0.158D-02 0.169D-01 0.980D-01 Coeff-Com: 0.384D+00 0.506D+00 Coeff: 0.291D-02-0.538D-02-0.147D-02-0.158D-02 0.169D-01 0.980D-01 Coeff: 0.384D+00 0.506D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.72D-06 DE=-8.25D-10 OVMax= 1.55D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91834507526 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91834507526 IErMin= 9 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.168D-03-0.865D-03-0.315D-02-0.102D-01-0.609D-02 Coeff-Com: 0.116D+00 0.264D+00 0.641D+00 Coeff: 0.105D-03-0.168D-03-0.865D-03-0.315D-02-0.102D-01-0.609D-02 Coeff: 0.116D+00 0.264D+00 0.641D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=1.71D-06 DE=-2.61D-10 OVMax= 9.09D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91834507529 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91834507529 IErMin=10 ErrMin= 9.17D-08 ErrMax= 9.17D-08 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.920D-03-0.142D-03-0.158D-02-0.996D-02-0.231D-01 Coeff-Com: -0.474D-03 0.621D-01 0.359D+00 0.613D+00 Coeff: -0.488D-03 0.920D-03-0.142D-03-0.158D-02-0.996D-02-0.231D-01 Coeff: -0.474D-03 0.621D-01 0.359D+00 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=7.74D-07 DE=-2.68D-11 OVMax= 5.01D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91834507528 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.91834507529 IErMin=11 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03 0.624D-03 0.317D-04-0.549D-03-0.485D-02-0.144D-01 Coeff-Com: -0.229D-01-0.701D-02 0.116D+00 0.372D+00 0.562D+00 Coeff: -0.333D-03 0.624D-03 0.317D-04-0.549D-03-0.485D-02-0.144D-01 Coeff: -0.229D-01-0.701D-02 0.116D+00 0.372D+00 0.562D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=3.21D-07 DE= 1.14D-11 OVMax= 1.76D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91834507530 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 9.45D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.91834507530 IErMin=12 ErrMin= 9.45D-09 ErrMax= 9.45D-09 EMaxC= 1.00D-01 BMatC= 5.28D-14 BMatP= 5.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-04 0.175D-03 0.462D-04-0.511D-04-0.107D-02-0.366D-02 Coeff-Com: -0.941D-02-0.987D-02 0.767D-02 0.109D+00 0.282D+00 0.626D+00 Coeff: -0.943D-04 0.175D-03 0.462D-04-0.511D-04-0.107D-02-0.366D-02 Coeff: -0.941D-02-0.987D-02 0.767D-02 0.109D+00 0.282D+00 0.626D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.09D-07 DE=-1.55D-11 OVMax= 6.65D-07 SCF Done: E(RB+HF-LYP) = -1268.91834508 A.U. after 12 cycles Convg = 0.4272D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244821926760D+02 PE=-6.271763952270D+03 EE= 2.637085064407D+03 Leave Link 502 at Wed Jul 16 05:26:25 2008, MaxMem= 1009254400 cpu: 493.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18387. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:26:43 2008, MaxMem= 1009254400 cpu: 30.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:26:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:27:58 2008, MaxMem= 1009254400 cpu: 212.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.37650556D+00-4.68090793D-02 7.28173153D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131780 0.000001064 0.000032338 2 6 0.000000448 -0.000029923 -0.000105171 3 6 0.000162990 0.000012676 -0.000043508 4 6 -0.000116944 -0.000034199 0.000009915 5 6 -0.000049021 -0.000005004 0.000077308 6 7 -0.000134098 0.000062690 0.000076447 7 1 0.000031241 -0.000027226 -0.000081960 8 1 0.000057083 0.000011699 0.000020059 9 1 0.000178677 0.000003630 -0.000063289 10 1 -0.000107864 -0.000008328 -0.000009867 11 1 -0.000141004 0.000037215 0.000055389 12 47 0.000201218 -0.000042271 -0.000048775 13 47 -0.000153767 0.000014413 0.000015692 14 47 0.000069482 0.000053854 -0.000039540 15 47 -0.000063916 -0.000053730 0.000141122 16 47 -0.000071877 0.000057946 0.000086007 17 47 0.000090822 -0.000103824 -0.000305441 18 47 -0.000085248 0.000049318 0.000183274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305441 RMS 0.000093380 Leave Link 716 at Wed Jul 16 05:28:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326645 RMS 0.000082653 Search for a local minimum. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 Trust test= 1.03D+00 RLast= 1.57D-01 DXMaxT set to 5.74D-01 Eigenvalues --- 0.00006 0.00036 0.00154 0.00283 0.00588 Eigenvalues --- 0.01019 0.01069 0.01159 0.01461 0.01846 Eigenvalues --- 0.01924 0.01973 0.02026 0.02048 0.02117 Eigenvalues --- 0.02239 0.02753 0.02963 0.03746 0.05894 Eigenvalues --- 0.06336 0.06435 0.08076 0.09262 0.09896 Eigenvalues --- 0.10725 0.15983 0.16047 0.16133 0.16297 Eigenvalues --- 0.16681 0.19559 0.22026 0.22653 0.23748 Eigenvalues --- 0.24663 0.26073 0.34976 0.35001 0.35325 Eigenvalues --- 0.35506 0.36418 0.41571 0.42473 0.45691 Eigenvalues --- 0.47213 0.53898 0.644861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.37590643D-06. Quartic linear search produced a step of -0.07484. Iteration 1 RMS(Cart)= 0.00981935 RMS(Int)= 0.00009393 Iteration 2 RMS(Cart)= 0.00026269 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65451 -0.00018 0.00001 -0.00010 -0.00008 2.65443 R2 2.57364 -0.00029 0.00001 -0.00001 0.00000 2.57365 R3 2.05229 -0.00006 0.00000 0.00007 0.00007 2.05235 R4 2.66322 -0.00008 0.00001 0.00017 0.00018 2.66340 R5 2.05288 -0.00019 0.00002 -0.00009 -0.00007 2.05280 R6 2.65807 -0.00033 0.00002 -0.00010 -0.00009 2.65798 R7 2.05516 -0.00009 0.00001 -0.00001 -0.00001 2.05515 R8 2.65642 -0.00014 0.00002 0.00003 0.00005 2.65647 R9 2.05300 -0.00009 0.00001 -0.00007 -0.00007 2.05293 R10 2.57078 -0.00007 0.00000 0.00010 0.00010 2.57087 R11 2.05403 -0.00015 0.00002 -0.00008 -0.00006 2.05397 R12 4.29969 -0.00002 0.00007 -0.00045 -0.00038 4.29931 R13 5.59598 0.00006 -0.00179 0.00510 0.00330 5.59927 R14 4.99285 -0.00002 -0.00004 -0.00022 -0.00024 4.99262 R15 5.51880 -0.00019 0.00079 -0.00254 -0.00174 5.51705 R16 5.41016 0.00011 0.00032 0.00447 0.00481 5.41497 R17 5.29866 0.00003 -0.00035 -0.00025 -0.00065 5.29801 R18 5.38059 -0.00002 -0.00020 -0.00001 -0.00020 5.38039 R19 5.61951 -0.00010 0.00033 0.00382 0.00418 5.62369 R20 5.17763 -0.00007 -0.00047 0.00356 0.00304 5.18067 R21 5.10997 0.00018 -0.00013 0.00278 0.00265 5.11262 A1 2.13004 -0.00002 0.00001 -0.00023 -0.00021 2.12982 A2 2.12912 0.00003 -0.00003 0.00016 0.00013 2.12926 A3 2.02402 -0.00001 0.00001 0.00007 0.00008 2.02410 A4 2.07541 0.00006 -0.00001 0.00011 0.00010 2.07551 A5 2.08824 -0.00002 0.00000 0.00007 0.00006 2.08831 A6 2.11953 -0.00004 0.00001 -0.00018 -0.00017 2.11936 A7 2.07541 -0.00002 -0.00001 0.00008 0.00007 2.07548 A8 2.10353 0.00004 0.00000 -0.00001 -0.00001 2.10352 A9 2.10424 -0.00001 0.00001 -0.00007 -0.00006 2.10418 A10 2.07682 -0.00003 0.00001 -0.00014 -0.00013 2.07669 A11 2.13362 -0.00004 0.00004 -0.00066 -0.00062 2.13300 A12 2.07275 0.00007 -0.00005 0.00080 0.00075 2.07350 A13 2.12955 0.00006 0.00000 0.00001 0.00001 2.12956 A14 2.10487 -0.00003 -0.00004 0.00052 0.00049 2.10535 A15 2.04875 -0.00003 0.00004 -0.00054 -0.00050 2.04825 A16 2.07914 -0.00004 -0.00001 0.00017 0.00016 2.07929 A17 2.09980 -0.00002 -0.00010 0.00038 0.00029 2.10009 A18 2.10419 0.00006 0.00010 -0.00056 -0.00046 2.10374 A19 1.97753 0.00001 0.00072 -0.00054 0.00028 1.97781 A20 3.04414 0.00003 0.00104 0.00056 0.00138 3.04551 A21 2.18582 -0.00006 -0.00084 0.00029 -0.00068 2.18513 A22 2.11881 0.00005 0.00010 0.00063 0.00073 2.11953 A23 2.26331 -0.00004 -0.00025 0.00006 -0.00019 2.26312 A24 2.77064 -0.00007 -0.00110 -0.00192 -0.00297 2.76767 A25 1.83163 -0.00007 0.00021 -0.00386 -0.00369 1.82793 A26 2.52821 0.00006 0.00037 0.00425 0.00461 2.53282 A27 2.77325 -0.00005 -0.00028 -0.00546 -0.00582 2.76743 A28 2.40769 -0.00022 -0.00029 -0.00354 -0.00384 2.40385 A29 2.83506 0.00020 0.00032 0.00430 0.00462 2.83968 D1 0.00316 0.00000 0.00007 -0.00026 -0.00020 0.00296 D2 -3.14113 0.00000 0.00004 -0.00021 -0.00017 -3.14130 D3 -3.13466 0.00000 0.00011 -0.00002 0.00009 -3.13457 D4 0.00424 0.00000 0.00009 0.00004 0.00012 0.00436 D5 -0.00261 -0.00001 -0.00005 0.00051 0.00046 -0.00215 D6 -3.13287 -0.00001 -0.00026 0.00172 0.00146 -3.13141 D7 3.13542 0.00000 -0.00010 0.00028 0.00018 3.13561 D8 0.00516 -0.00001 -0.00031 0.00149 0.00119 0.00634 D9 -0.00057 0.00000 -0.00002 -0.00011 -0.00013 -0.00070 D10 3.13886 0.00000 -0.00004 0.00034 0.00030 3.13916 D11 -3.13942 0.00000 0.00001 -0.00017 -0.00016 -3.13958 D12 0.00001 0.00000 -0.00001 0.00028 0.00027 0.00028 D13 -0.00238 0.00000 -0.00004 0.00022 0.00019 -0.00219 D14 3.13571 -0.00001 0.00000 -0.00023 -0.00023 3.13547 D15 3.14138 0.00000 -0.00002 -0.00022 -0.00024 3.14114 D16 -0.00372 -0.00001 0.00001 -0.00068 -0.00066 -0.00438 D17 0.00303 0.00000 0.00005 0.00002 0.00007 0.00310 D18 3.13785 -0.00002 0.00010 -0.00034 -0.00025 3.13761 D19 -3.13518 0.00001 0.00002 0.00046 0.00048 -3.13470 D20 -0.00035 -0.00001 0.00006 0.00010 0.00017 -0.00019 D21 -0.00054 0.00000 -0.00001 -0.00039 -0.00039 -0.00093 D22 3.12970 0.00001 0.00020 -0.00159 -0.00139 3.12831 D23 -3.13557 0.00002 -0.00005 -0.00004 -0.00009 -3.13566 D24 -0.00534 0.00003 0.00016 -0.00125 -0.00109 -0.00643 D25 0.06807 0.00003 0.00175 0.01114 0.01282 0.08089 D26 -0.02513 0.00002 0.00418 0.08971 0.09390 0.06878 D27 -3.02500 0.00006 0.00219 0.00216 0.00441 -3.02059 D28 -3.06203 0.00002 0.00154 0.01237 0.01383 -3.04819 D29 3.12796 0.00001 0.00397 0.09094 0.09492 -3.06031 D30 0.12809 0.00005 0.00198 0.00338 0.00542 0.13351 D31 0.29799 -0.00005 0.00410 -0.00756 -0.00347 0.29452 D32 -0.13923 0.00001 -0.00111 0.00249 0.00121 -0.13801 D33 -2.79139 -0.00002 0.00456 -0.01719 -0.01251 -2.80390 D34 3.05457 0.00004 -0.00064 -0.00714 -0.00782 3.04675 D35 2.90421 -0.00005 -0.00396 0.00825 0.00443 2.90864 D36 -0.37835 0.00003 -0.00476 -0.01622 -0.02094 -0.39929 D37 -0.18818 0.00008 -0.00181 -0.00289 -0.00466 -0.19285 D38 0.09539 0.00003 0.00138 0.01021 0.01155 0.10694 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.048986 0.001800 NO RMS Displacement 0.009987 0.001200 NO Predicted change in Energy=-3.340831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:28:20 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919403 0.407552 -0.348563 2 6 0 0.674134 0.686802 1.006037 3 6 0 1.763962 0.984424 1.848732 4 6 0 3.061478 0.991205 1.305799 5 6 0 3.230488 0.698500 -0.058708 6 7 0 2.177195 0.412376 -0.870820 7 1 0 1.603766 1.206763 2.901179 8 1 0 0.116775 0.178385 -1.043397 9 1 0 -0.344983 0.672012 1.381834 10 1 0 3.938707 1.218751 1.904863 11 1 0 4.220729 0.699855 -0.506819 12 47 0 2.506133 -0.028966 -3.078326 13 47 0 -0.016491 -0.361254 -4.596671 14 47 0 2.635628 -0.551882 -5.664800 15 47 0 5.109016 -0.357422 -4.359181 16 47 0 7.912934 -0.794488 -4.590396 17 47 0 7.083827 0.396382 -2.264414 18 47 0 7.066024 1.561527 0.177254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404662 0.000000 3 C 2.423668 1.409411 0.000000 4 C 2.768763 2.425269 1.406545 0.000000 5 C 2.347292 2.769254 2.422969 1.405746 0.000000 6 N 1.361916 2.420143 2.809620 2.419642 1.360448 7 H 3.415833 2.173969 1.087540 2.171780 3.415478 8 H 1.086059 2.183876 3.424520 3.853657 3.306863 9 H 2.159371 1.086297 2.182486 3.422227 3.854848 10 H 3.853851 3.427578 2.188052 1.086364 2.151243 11 H 3.318018 3.855806 3.415451 2.171251 1.086914 12 Ag 3.187455 4.533273 5.084652 4.535384 3.189356 13 Ag 4.417396 5.741578 6.820857 6.792804 5.679706 14 Ag 5.668185 7.062708 7.718367 7.152042 5.774562 15 Ag 5.850051 7.038760 7.178309 6.172779 4.810187 16 Ag 8.267257 9.269008 9.079469 7.841584 6.685096 17 Ag 6.455288 7.201691 6.750165 5.411056 4.450240 18 Ag 6.276073 6.504481 5.589163 4.199437 3.938506 6 7 8 9 10 6 N 0.000000 7 H 3.897159 0.000000 8 H 2.080833 4.339169 0.000000 9 H 3.391643 2.528239 2.517664 0.000000 10 H 3.384905 2.538649 4.937789 4.349997 0.000000 11 H 2.095513 4.326650 4.171605 4.941003 2.482942 12 Ag 2.275097 6.172178 3.145308 5.339781 5.333033 13 Ag 4.392349 7.829538 3.596489 6.076025 7.772384 14 Ag 4.911435 8.805314 5.313687 7.748355 7.882445 15 Ag 4.621345 8.212568 6.016975 7.985305 6.564464 16 Ag 6.941936 9.996715 8.620197 10.296181 7.876294 17 Ag 5.100726 7.574374 7.076597 8.279995 5.286865 18 Ag 5.130268 6.114072 7.189933 7.560771 3.589184 11 12 13 14 15 11 H 0.000000 12 Ag 3.175480 0.000000 13 Ag 5.983885 2.963008 0.000000 14 Ag 5.539328 2.641979 2.865479 0.000000 15 Ag 4.092381 2.919498 5.131007 2.803587 0.000000 16 Ag 5.704476 5.666205 7.941254 5.391026 2.847182 17 Ag 3.373213 4.668903 7.511854 5.678759 2.975929 18 Ag 3.050596 5.824180 8.754968 7.630498 5.300141 16 17 18 16 Ag 0.000000 17 Ag 2.741493 0.000000 18 Ag 5.385031 2.705480 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1378750 0.0747528 0.0490257 Leave Link 202 at Wed Jul 16 05:28:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.9828625972 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:28:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4457 LenP2D= 18395. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:28:58 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:29:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10243.6573839156 Leave Link 401 at Wed Jul 16 05:29:29 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91827478515 DIIS: error= 4.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91827478515 IErMin= 1 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=1.95D-03 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91834320563 Delta-E= -0.000068420475 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91834320563 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.107D+01 Coeff: -0.722D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=3.17D-04 DE=-6.84D-05 OVMax= 4.68D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91834369910 Delta-E= -0.000000493469 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91834369910 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.622D+00 0.430D+00 Coeff: -0.524D-01 0.622D+00 0.430D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=2.28D-04 DE=-4.93D-07 OVMax= 3.14D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91834441918 Delta-E= -0.000000720082 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91834441918 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.162D+00 0.219D+00 0.635D+00 Coeff: -0.158D-01 0.162D+00 0.219D+00 0.635D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=5.18D-05 DE=-7.20D-07 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91834446004 Delta-E= -0.000000040864 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91834446004 IErMin= 5 ErrMin= 6.48D-06 ErrMax= 6.48D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.165D-01 0.808D-01 0.406D+00 0.500D+00 Coeff: -0.275D-02 0.165D-01 0.808D-01 0.406D+00 0.500D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=2.63D-05 DE=-4.09D-08 OVMax= 5.66D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91834447281 Delta-E= -0.000000012767 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91834447281 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04-0.704D-02 0.242D-01 0.163D+00 0.275D+00 0.544D+00 Coeff: -0.140D-04-0.704D-02 0.242D-01 0.163D+00 0.275D+00 0.544D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=1.14D-05 DE=-1.28D-08 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91834447355 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91834447355 IErMin= 7 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.808D-02 0.149D-04 0.250D-01 0.796D-01 0.361D+00 Coeff-Com: 0.542D+00 Coeff: 0.524D-03-0.808D-02 0.149D-04 0.250D-01 0.796D-01 0.361D+00 Coeff: 0.542D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.27D-06 DE=-7.36D-10 OVMax= 7.49D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91834447376 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91834447376 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 8.70D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.363D-02-0.161D-02 0.116D-02 0.205D-01 0.145D+00 Coeff-Com: 0.277D+00 0.561D+00 Coeff: 0.267D-03-0.363D-02-0.161D-02 0.116D-02 0.205D-01 0.145D+00 Coeff: 0.277D+00 0.561D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=8.13D-07 DE=-2.19D-10 OVMax= 3.86D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91834447378 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91834447378 IErMin= 9 ErrMin= 4.53D-08 ErrMax= 4.53D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 8.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.783D-03-0.650D-03-0.218D-02 0.585D-03 0.260D-01 Coeff-Com: 0.682D-01 0.296D+00 0.613D+00 Coeff: 0.663D-04-0.783D-03-0.650D-03-0.218D-02 0.585D-03 0.260D-01 Coeff: 0.682D-01 0.296D+00 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=5.69D-07 DE=-1.50D-11 OVMax= 2.07D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91834447379 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91834447379 IErMin=10 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.767D-05 0.177D-03-0.598D-04-0.133D-02-0.289D-02-0.107D-01 Coeff-Com: -0.989D-02 0.679D-01 0.328D+00 0.629D+00 Coeff: -0.767D-05 0.177D-03-0.598D-04-0.133D-02-0.289D-02-0.107D-01 Coeff: -0.989D-02 0.679D-01 0.328D+00 0.629D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.85D-07 DE=-1.41D-11 OVMax= 1.23D-06 SCF Done: E(RB+HF-LYP) = -1268.91834447 A.U. after 10 cycles Convg = 0.8022D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244826539960D+02 PE=-6.273177597901D+03 EE= 2.637793736834D+03 Leave Link 502 at Wed Jul 16 05:31:29 2008, MaxMem= 1009254400 cpu: 435.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4457 LenP2D= 18395. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:31:48 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:31:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:33:03 2008, MaxMem= 1009254400 cpu: 213.0 (Enter /share/apps//g03/l716.exe) Dipole =-9.35352743D+00-5.15859574D-02 7.27616384D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152148 0.000019294 0.000032008 2 6 0.000021234 -0.000029654 -0.000039240 3 6 0.000088543 -0.000044483 -0.000102725 4 6 -0.000214323 -0.000011326 -0.000008440 5 6 -0.000201046 0.000018083 0.000027886 6 7 -0.000135032 -0.000033568 0.000114191 7 1 0.000020423 -0.000008044 -0.000083130 8 1 0.000070652 0.000049636 0.000037340 9 1 0.000144448 0.000002722 -0.000060530 10 1 -0.000008072 -0.000044655 -0.000075015 11 1 -0.000088706 0.000021427 0.000136878 12 47 0.000109471 0.000029507 -0.000061674 13 47 0.000002130 0.000006299 0.000008295 14 47 -0.000026407 0.000007221 -0.000020493 15 47 -0.000005874 -0.000003966 0.000165140 16 47 -0.000100591 0.000089418 0.000200047 17 47 0.000097161 -0.000094279 -0.000356125 18 47 0.000073840 0.000026369 0.000085585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356125 RMS 0.000096743 Leave Link 716 at Wed Jul 16 05:33:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310651 RMS 0.000115569 Search for a local minimum. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 Trust test=-1.80D-01 RLast= 1.39D-01 DXMaxT set to 2.87D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.53881. Iteration 1 RMS(Cart)= 0.00541012 RMS(Int)= 0.00005532 Iteration 2 RMS(Cart)= 0.00005598 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65443 -0.00018 0.00004 0.00000 0.00004 2.65447 R2 2.57365 -0.00026 0.00000 0.00000 0.00000 2.57365 R3 2.05235 -0.00009 -0.00004 0.00000 -0.00004 2.05232 R4 2.66340 -0.00017 -0.00010 0.00000 -0.00010 2.66330 R5 2.05280 -0.00016 0.00004 0.00000 0.00004 2.05284 R6 2.65798 -0.00029 0.00005 0.00000 0.00005 2.65803 R7 2.05515 -0.00008 0.00000 0.00000 0.00000 2.05515 R8 2.65647 -0.00021 -0.00003 0.00000 -0.00003 2.65645 R9 2.05293 -0.00005 0.00004 0.00000 0.00004 2.05297 R10 2.57087 -0.00020 -0.00005 0.00000 -0.00005 2.57082 R11 2.05397 -0.00014 0.00003 0.00000 0.00003 2.05400 R12 4.29931 0.00000 0.00020 0.00000 0.00020 4.29952 R13 5.59927 0.00001 -0.00178 0.00000 -0.00177 5.59750 R14 4.99262 -0.00005 0.00013 0.00000 0.00012 4.99274 R15 5.51705 0.00010 0.00094 0.00000 0.00094 5.51799 R16 5.41497 -0.00004 -0.00259 0.00000 -0.00260 5.41237 R17 5.29801 -0.00001 0.00035 0.00000 0.00036 5.29837 R18 5.38039 -0.00003 0.00011 0.00000 0.00010 5.38050 R19 5.62369 0.00009 -0.00225 0.00000 -0.00225 5.62144 R20 5.18067 -0.00031 -0.00164 0.00000 -0.00164 5.17904 R21 5.11262 0.00008 -0.00143 0.00000 -0.00143 5.11119 A1 2.12982 0.00004 0.00011 0.00000 0.00011 2.12994 A2 2.12926 -0.00001 -0.00007 0.00000 -0.00007 2.12919 A3 2.02410 -0.00003 -0.00004 0.00000 -0.00004 2.02406 A4 2.07551 0.00001 -0.00006 0.00000 -0.00006 2.07546 A5 2.08831 0.00000 -0.00004 0.00000 -0.00004 2.08827 A6 2.11936 0.00000 0.00009 0.00000 0.00009 2.11945 A7 2.07548 -0.00004 -0.00004 0.00000 -0.00004 2.07545 A8 2.10352 0.00004 0.00000 0.00000 0.00000 2.10353 A9 2.10418 0.00001 0.00003 0.00000 0.00003 2.10421 A10 2.07669 0.00002 0.00007 0.00000 0.00007 2.07676 A11 2.13300 0.00006 0.00033 0.00000 0.00033 2.13333 A12 2.07350 -0.00008 -0.00040 0.00000 -0.00040 2.07309 A13 2.12956 0.00006 0.00000 0.00000 0.00000 2.12956 A14 2.10535 -0.00012 -0.00026 0.00000 -0.00026 2.10509 A15 2.04825 0.00006 0.00027 0.00000 0.00027 2.04852 A16 2.07929 -0.00008 -0.00009 0.00000 -0.00009 2.07921 A17 2.10009 -0.00013 -0.00015 0.00000 -0.00015 2.09993 A18 2.10374 0.00022 0.00025 0.00000 0.00025 2.10398 A19 1.97781 -0.00029 -0.00015 0.00000 -0.00018 1.97763 A20 3.04551 -0.00030 -0.00074 0.00000 -0.00069 3.04483 A21 2.18513 0.00031 0.00037 0.00000 0.00040 2.18554 A22 2.11953 -0.00002 -0.00039 0.00000 -0.00039 2.11914 A23 2.26312 0.00004 0.00011 0.00000 0.00011 2.26323 A24 2.76767 0.00019 0.00160 0.00000 0.00160 2.76927 A25 1.82793 0.00026 0.00199 0.00000 0.00198 1.82992 A26 2.53282 -0.00017 -0.00249 0.00000 -0.00248 2.53034 A27 2.76743 0.00023 0.00314 0.00000 0.00315 2.77057 A28 2.40385 0.00019 0.00207 0.00000 0.00207 2.40592 A29 2.83968 -0.00020 -0.00249 0.00000 -0.00249 2.83719 D1 0.00296 0.00000 0.00011 0.00000 0.00011 0.00307 D2 -3.14130 0.00000 0.00009 0.00000 0.00009 -3.14120 D3 -3.13457 0.00001 -0.00005 0.00000 -0.00005 -3.13462 D4 0.00436 0.00000 -0.00007 0.00000 -0.00007 0.00430 D5 -0.00215 -0.00001 -0.00025 0.00000 -0.00025 -0.00240 D6 -3.13141 -0.00002 -0.00079 0.00000 -0.00079 -3.13220 D7 3.13561 -0.00002 -0.00010 0.00000 -0.00010 3.13551 D8 0.00634 -0.00003 -0.00064 0.00000 -0.00064 0.00571 D9 -0.00070 0.00000 0.00007 0.00000 0.00007 -0.00063 D10 3.13916 0.00000 -0.00016 0.00000 -0.00016 3.13900 D11 -3.13958 0.00001 0.00008 0.00000 0.00008 -3.13950 D12 0.00028 0.00000 -0.00015 0.00000 -0.00015 0.00013 D13 -0.00219 0.00000 -0.00010 0.00000 -0.00010 -0.00229 D14 3.13547 0.00000 0.00013 0.00000 0.00013 3.13560 D15 3.14114 0.00001 0.00013 0.00000 0.00013 3.14127 D16 -0.00438 0.00001 0.00036 0.00000 0.00036 -0.00403 D17 0.00310 -0.00001 -0.00004 0.00000 -0.00004 0.00306 D18 3.13761 0.00001 0.00013 0.00000 0.00013 3.13774 D19 -3.13470 -0.00001 -0.00026 0.00000 -0.00026 -3.13496 D20 -0.00019 0.00000 -0.00009 0.00000 -0.00009 -0.00028 D21 -0.00093 0.00002 0.00021 0.00000 0.00021 -0.00072 D22 3.12831 0.00002 0.00075 0.00000 0.00075 3.12906 D23 -3.13566 0.00000 0.00005 0.00000 0.00005 -3.13561 D24 -0.00643 0.00001 0.00059 0.00000 0.00059 -0.00584 D25 0.08089 0.00001 -0.00691 0.00000 -0.00689 0.07400 D26 0.06878 -0.00002 -0.05060 0.00000 -0.05060 0.01818 D27 -3.02059 -0.00001 -0.00237 0.00000 -0.00239 -3.02298 D28 -3.04819 0.00001 -0.00745 0.00000 -0.00744 -3.05563 D29 -3.06031 -0.00002 -0.05114 0.00000 -0.05115 -3.11146 D30 0.13351 -0.00001 -0.00292 0.00000 -0.00293 0.13057 D31 0.29452 0.00009 0.00187 0.00000 0.00188 0.29640 D32 -0.13801 0.00000 -0.00065 0.00000 -0.00061 -0.13862 D33 -2.80390 0.00007 0.00674 0.00000 0.00672 -2.79718 D34 3.04675 -0.00002 0.00422 0.00000 0.00423 3.05098 D35 2.90864 0.00011 -0.00239 0.00000 -0.00241 2.90624 D36 -0.39929 -0.00011 0.01128 0.00000 0.01127 -0.38802 D37 -0.19285 -0.00007 0.00251 0.00000 0.00250 -0.19034 D38 0.10694 0.00006 -0.00622 0.00000 -0.00621 0.10073 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.026543 0.001800 NO RMS Displacement 0.005396 0.001200 NO Predicted change in Energy=-1.558398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:33:24 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917924 0.411739 -0.349441 2 6 0 0.671735 0.689398 1.005342 3 6 0 1.761275 0.983229 1.849652 4 6 0 3.059385 0.988018 1.308056 5 6 0 3.229263 0.697051 -0.056700 6 7 0 2.176269 0.414419 -0.870375 7 1 0 1.600430 1.204416 2.902245 8 1 0 0.115544 0.185434 -1.045469 9 1 0 -0.347873 0.676299 1.379929 10 1 0 3.936735 1.212490 1.908137 11 1 0 4.220138 0.696903 -0.503449 12 47 0 2.506282 -0.025756 -3.078066 13 47 0 -0.014935 -0.369649 -4.594330 14 47 0 2.635779 -0.559446 -5.662404 15 47 0 5.109705 -0.353228 -4.359206 16 47 0 7.913122 -0.791312 -4.595207 17 47 0 7.087881 0.400054 -2.269124 18 47 0 7.080069 1.560467 0.174012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404686 0.000000 3 C 2.423603 1.409360 0.000000 4 C 2.768619 2.425218 1.406569 0.000000 5 C 2.347208 2.769285 2.423028 1.405731 0.000000 6 N 1.361915 2.420239 2.809682 2.419602 1.360420 7 H 3.415788 2.173926 1.087541 2.171823 3.415533 8 H 1.086040 2.183839 3.424417 3.853495 3.306760 9 H 2.159388 1.086318 2.182511 3.422242 3.854897 10 H 3.853710 3.427665 2.188288 1.086383 2.150995 11 H 3.318080 3.855862 3.415417 2.171094 1.086931 12 Ag 3.187425 4.533347 5.084830 4.535607 3.189640 13 Ag 4.415867 5.740159 6.819832 6.792118 5.679151 14 Ag 5.667610 7.062289 7.718523 7.152720 5.775372 15 Ag 5.851018 7.039959 7.179695 6.174190 4.811518 16 Ag 8.270832 9.273421 9.084626 7.846866 6.689679 17 Ag 6.461709 7.209215 6.758487 5.419475 4.457798 18 Ag 6.290121 6.520477 5.606295 4.216593 3.953154 6 7 8 9 10 6 N 0.000000 7 H 3.897223 0.000000 8 H 2.080789 4.339084 0.000000 9 H 3.391717 2.528287 2.517590 0.000000 10 H 3.384714 2.539023 4.937624 4.350215 0.000000 11 H 2.095669 4.326568 4.171700 4.941079 2.482317 12 Ag 2.275206 6.172358 3.145105 5.339738 5.333073 13 Ag 4.391353 7.828520 3.594379 6.074259 7.771804 14 Ag 4.911527 8.805473 5.312487 7.747496 7.883231 15 Ag 4.622366 8.214008 6.017695 7.986411 6.565586 16 Ag 6.945476 10.002240 8.623045 10.300494 7.881647 17 Ag 5.106920 7.583019 7.082152 8.287481 5.295214 18 Ag 5.143095 6.131596 7.202949 7.576960 3.606776 11 12 13 14 15 11 H 0.000000 12 Ag 3.176191 0.000000 13 Ag 5.984036 2.962070 0.000000 14 Ag 5.541067 2.642044 2.864104 0.000000 15 Ag 4.094016 2.919994 5.130058 2.803776 0.000000 16 Ag 5.709238 5.667601 7.939263 5.389158 2.847237 17 Ag 3.380781 4.671910 7.513257 5.679454 2.974736 18 Ag 3.063316 5.831950 8.763648 7.636066 5.300437 16 17 18 16 Ag 0.000000 17 Ag 2.740627 0.000000 18 Ag 5.382406 2.704725 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1379518 0.0746604 0.0489861 Leave Link 202 at Wed Jul 16 05:33:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.5993606936 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:33:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:34:02 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:34:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10243.9303054540 Leave Link 401 at Wed Jul 16 05:34:33 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91832645747 DIIS: error= 2.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91832645747 IErMin= 1 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 6.81D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=1.05D-03 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91834621597 Delta-E= -0.000019758500 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91834621597 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-01 0.107D+01 Coeff: -0.712D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=1.73D-04 DE=-1.98D-05 OVMax= 2.54D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91834635311 Delta-E= -0.000000137145 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91834635311 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.623D+00 0.429D+00 Coeff: -0.524D-01 0.623D+00 0.429D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=1.24D-04 DE=-1.37D-07 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91834656908 Delta-E= -0.000000215968 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91834656908 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.166D+00 0.216D+00 0.634D+00 Coeff: -0.161D-01 0.166D+00 0.216D+00 0.634D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.79D-05 DE=-2.16D-07 OVMax= 6.83D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91834658064 Delta-E= -0.000000011559 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91834658064 IErMin= 5 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.162D-01 0.776D-01 0.406D+00 0.503D+00 Coeff: -0.271D-02 0.162D-01 0.776D-01 0.406D+00 0.503D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=1.36D-05 DE=-1.16D-08 OVMax= 3.18D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91834658440 Delta-E= -0.000000003763 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91834658440 IErMin= 6 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-05-0.712D-02 0.230D-01 0.163D+00 0.276D+00 0.545D+00 Coeff: -0.738D-05-0.712D-02 0.230D-01 0.163D+00 0.276D+00 0.545D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=6.16D-06 DE=-3.76D-09 OVMax= 7.83D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91834658460 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91834658460 IErMin= 7 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.809D-02-0.918D-04 0.252D-01 0.798D-01 0.364D+00 Coeff-Com: 0.538D+00 Coeff: 0.523D-03-0.809D-02-0.918D-04 0.252D-01 0.798D-01 0.364D+00 Coeff: 0.538D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=1.84D-06 DE=-1.97D-10 OVMax= 4.07D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91834658465 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91834658465 IErMin= 8 ErrMin= 7.98D-08 ErrMax= 7.98D-08 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.367D-02-0.163D-02 0.119D-02 0.206D-01 0.148D+00 Coeff-Com: 0.279D+00 0.556D+00 Coeff: 0.269D-03-0.367D-02-0.163D-02 0.119D-02 0.206D-01 0.148D+00 Coeff: 0.279D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=4.39D-07 DE=-5.41D-11 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91834658468 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91834658468 IErMin= 9 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-04-0.792D-03-0.646D-03-0.222D-02 0.548D-03 0.265D-01 Coeff-Com: 0.687D-01 0.295D+00 0.613D+00 Coeff: 0.670D-04-0.792D-03-0.646D-03-0.222D-02 0.548D-03 0.265D-01 Coeff: 0.687D-01 0.295D+00 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=3.12D-07 DE=-2.77D-11 OVMax= 1.14D-06 SCF Done: E(RB+HF-LYP) = -1268.91834658 A.U. after 9 cycles Convg = 0.9096D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244823987315D+02 PE=-6.272408105934D+03 EE= 2.637407999924D+03 Leave Link 502 at Wed Jul 16 05:36:26 2008, MaxMem= 1009254400 cpu: 405.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:36:44 2008, MaxMem= 1009254400 cpu: 30.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:36:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:37:59 2008, MaxMem= 1009254400 cpu: 213.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.36594395D+00-4.89294798D-02 7.27915480D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141161 0.000009386 0.000032188 2 6 0.000010173 -0.000029810 -0.000074629 3 6 0.000128485 -0.000013530 -0.000070817 4 6 -0.000161317 -0.000023413 0.000001488 5 6 -0.000118161 0.000006032 0.000054484 6 7 -0.000134243 0.000018038 0.000093816 7 1 0.000026276 -0.000018362 -0.000082494 8 1 0.000063415 0.000029192 0.000027730 9 1 0.000162899 0.000003236 -0.000062054 10 1 -0.000061141 -0.000025214 -0.000040350 11 1 -0.000116673 0.000029559 0.000093248 12 47 0.000158822 -0.000008793 -0.000054538 13 47 -0.000081989 0.000010730 0.000012079 14 47 0.000025452 0.000032174 -0.000030636 15 47 -0.000037436 -0.000030876 0.000152287 16 47 -0.000085110 0.000072591 0.000138885 17 47 0.000093761 -0.000099693 -0.000329382 18 47 -0.000014375 0.000038755 0.000138695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329382 RMS 0.000089903 Leave Link 716 at Wed Jul 16 05:38:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000311142 RMS 0.000075607 Search for a local minimum. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 46 45 47 Eigenvalues --- 0.00009 0.00028 0.00165 0.00291 0.00691 Eigenvalues --- 0.01038 0.01081 0.01205 0.01497 0.01905 Eigenvalues --- 0.01940 0.01985 0.02028 0.02054 0.02119 Eigenvalues --- 0.02229 0.02680 0.02905 0.03707 0.06054 Eigenvalues --- 0.06162 0.06385 0.08066 0.09226 0.09899 Eigenvalues --- 0.10904 0.15983 0.16045 0.16133 0.16298 Eigenvalues --- 0.16566 0.19325 0.22036 0.23210 0.23729 Eigenvalues --- 0.24284 0.30027 0.34973 0.35030 0.35326 Eigenvalues --- 0.35528 0.36156 0.41651 0.42469 0.45786 Eigenvalues --- 0.46885 0.53287 0.615231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23017282D-06. Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00306495 RMS(Int)= 0.00009720 Iteration 2 RMS(Cart)= 0.00005671 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65447 -0.00018 0.00000 -0.00039 -0.00039 2.65408 R2 2.57365 -0.00028 0.00000 -0.00046 -0.00046 2.57319 R3 2.05232 -0.00007 0.00000 -0.00012 -0.00012 2.05219 R4 2.66330 -0.00012 0.00000 -0.00012 -0.00012 2.66319 R5 2.05284 -0.00018 0.00000 -0.00051 -0.00051 2.05233 R6 2.65803 -0.00031 0.00000 -0.00063 -0.00063 2.65740 R7 2.05515 -0.00009 0.00000 -0.00024 -0.00024 2.05492 R8 2.65645 -0.00017 0.00000 -0.00034 -0.00034 2.65611 R9 2.05297 -0.00007 0.00000 -0.00021 -0.00021 2.05276 R10 2.57082 -0.00013 0.00000 -0.00015 -0.00015 2.57067 R11 2.05400 -0.00014 0.00000 -0.00040 -0.00040 2.05360 R12 4.29952 -0.00001 0.00000 -0.00059 -0.00059 4.29892 R13 5.59750 0.00004 0.00000 0.00316 0.00315 5.60065 R14 4.99274 -0.00003 0.00000 0.00009 0.00009 4.99283 R15 5.51799 -0.00006 0.00000 -0.00368 -0.00367 5.51431 R16 5.41237 0.00004 0.00000 0.00073 0.00074 5.41311 R17 5.29837 0.00001 0.00000 0.00034 0.00034 5.29871 R18 5.38050 -0.00003 0.00000 -0.00145 -0.00145 5.37905 R19 5.62144 -0.00002 0.00000 -0.00197 -0.00197 5.61947 R20 5.17904 -0.00018 0.00000 -0.00198 -0.00198 5.17706 R21 5.11119 0.00014 0.00000 0.00268 0.00268 5.11387 A1 2.12994 0.00001 0.00000 -0.00013 -0.00013 2.12981 A2 2.12919 0.00001 0.00000 0.00011 0.00011 2.12930 A3 2.02406 -0.00002 0.00000 0.00002 0.00002 2.02407 A4 2.07546 0.00004 0.00000 0.00022 0.00022 2.07568 A5 2.08827 -0.00001 0.00000 -0.00005 -0.00005 2.08822 A6 2.11945 -0.00002 0.00000 -0.00017 -0.00017 2.11928 A7 2.07545 -0.00003 0.00000 -0.00010 -0.00010 2.07535 A8 2.10353 0.00004 0.00000 0.00019 0.00019 2.10371 A9 2.10421 0.00000 0.00000 -0.00009 -0.00009 2.10412 A10 2.07676 -0.00001 0.00000 -0.00010 -0.00010 2.07666 A11 2.13333 0.00001 0.00000 -0.00022 -0.00022 2.13311 A12 2.07309 0.00000 0.00000 0.00032 0.00032 2.07341 A13 2.12956 0.00006 0.00000 0.00022 0.00022 2.12978 A14 2.10509 -0.00007 0.00000 -0.00016 -0.00016 2.10493 A15 2.04852 0.00001 0.00000 -0.00006 -0.00006 2.04846 A16 2.07921 -0.00006 0.00000 -0.00012 -0.00012 2.07909 A17 2.09993 -0.00007 0.00000 -0.00048 -0.00048 2.09945 A18 2.10398 0.00013 0.00000 0.00062 0.00062 2.10461 A19 1.97763 -0.00013 0.00000 -0.00193 -0.00191 1.97572 A20 3.04483 -0.00012 0.00000 -0.00235 -0.00238 3.04245 A21 2.18554 0.00011 0.00000 0.00155 0.00153 2.18706 A22 2.11914 0.00002 0.00000 0.00036 0.00036 2.11950 A23 2.26323 0.00000 0.00000 -0.00019 -0.00019 2.26303 A24 2.76927 0.00005 0.00000 0.00045 0.00045 2.76972 A25 1.82992 0.00008 0.00000 -0.00031 -0.00030 1.82962 A26 2.53034 -0.00004 0.00000 -0.00020 -0.00021 2.53014 A27 2.77057 0.00007 0.00000 0.00024 0.00025 2.77082 A28 2.40592 -0.00004 0.00000 -0.00001 -0.00002 2.40590 A29 2.83719 0.00002 0.00000 -0.00007 -0.00007 2.83712 D1 0.00307 0.00000 0.00000 -0.00039 -0.00039 0.00267 D2 -3.14120 0.00000 0.00000 -0.00021 -0.00021 -3.14141 D3 -3.13462 0.00000 0.00000 -0.00042 -0.00042 -3.13504 D4 0.00430 0.00000 0.00000 -0.00024 -0.00024 0.00406 D5 -0.00240 -0.00001 0.00000 0.00018 0.00018 -0.00222 D6 -3.13220 -0.00002 0.00000 -0.00210 -0.00209 -3.13429 D7 3.13551 -0.00001 0.00000 0.00021 0.00021 3.13572 D8 0.00571 -0.00002 0.00000 -0.00207 -0.00207 0.00364 D9 -0.00063 0.00000 0.00000 0.00015 0.00015 -0.00048 D10 3.13900 0.00000 0.00000 0.00046 0.00046 3.13946 D11 -3.13950 0.00000 0.00000 -0.00003 -0.00003 -3.13953 D12 0.00013 0.00000 0.00000 0.00027 0.00027 0.00040 D13 -0.00229 0.00000 0.00000 0.00027 0.00027 -0.00202 D14 3.13560 0.00000 0.00000 0.00053 0.00053 3.13613 D15 3.14127 0.00000 0.00000 -0.00004 -0.00004 3.14123 D16 -0.00403 0.00000 0.00000 0.00023 0.00023 -0.00380 D17 0.00306 0.00000 0.00000 -0.00050 -0.00050 0.00256 D18 3.13774 -0.00001 0.00000 -0.00008 -0.00008 3.13766 D19 -3.13496 0.00000 0.00000 -0.00075 -0.00075 -3.13571 D20 -0.00028 -0.00001 0.00000 -0.00034 -0.00034 -0.00061 D21 -0.00072 0.00001 0.00000 0.00027 0.00027 -0.00044 D22 3.12906 0.00002 0.00000 0.00255 0.00255 3.13160 D23 -3.13561 0.00001 0.00000 -0.00013 -0.00013 -3.13574 D24 -0.00584 0.00002 0.00000 0.00214 0.00214 -0.00370 D25 0.07400 0.00002 0.00000 0.00315 0.00313 0.07713 D26 0.01818 0.00000 0.00002 -0.02486 -0.02484 -0.00666 D27 -3.02298 0.00003 0.00000 0.00384 0.00386 -3.01912 D28 -3.05563 0.00001 0.00000 0.00085 0.00082 -3.05480 D29 -3.11146 0.00000 0.00002 -0.02716 -0.02714 -3.13860 D30 0.13057 0.00002 0.00000 0.00154 0.00156 0.13213 D31 0.29640 0.00001 0.00000 -0.00709 -0.00711 0.28929 D32 -0.13862 -0.00001 0.00000 -0.00278 -0.00285 -0.14148 D33 -2.79718 0.00002 0.00000 -0.00629 -0.00627 -2.80345 D34 3.05098 0.00001 0.00000 -0.00199 -0.00202 3.04897 D35 2.90624 0.00002 0.00000 0.00556 0.00556 2.91180 D36 -0.38802 -0.00003 0.00000 0.00464 0.00468 -0.38335 D37 -0.19034 0.00001 0.00000 0.00539 0.00539 -0.18495 D38 0.10073 0.00004 0.00000 0.00411 0.00411 0.10484 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012039 0.001800 NO RMS Displacement 0.003069 0.001200 NO Predicted change in Energy=-1.614043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:38:21 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919011 0.412332 -0.350616 2 6 0 0.671650 0.687942 1.004157 3 6 0 1.760077 0.981715 1.849817 4 6 0 3.058302 0.988661 1.309382 5 6 0 3.229377 0.700186 -0.055569 6 7 0 2.177516 0.417361 -0.870511 7 1 0 1.598307 1.200920 2.902553 8 1 0 0.117496 0.185807 -1.047466 9 1 0 -0.347955 0.673213 1.377908 10 1 0 3.934758 1.212730 1.910717 11 1 0 4.220429 0.701833 -0.501409 12 47 0 2.509013 -0.023676 -3.077484 13 47 0 -0.015586 -0.364776 -4.592013 14 47 0 2.634632 -0.565816 -5.660305 15 47 0 5.109447 -0.356248 -4.358948 16 47 0 7.912214 -0.792458 -4.596903 17 47 0 7.088479 0.401039 -2.272610 18 47 0 7.081560 1.559757 0.172901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404478 0.000000 3 C 2.423530 1.409297 0.000000 4 C 2.768449 2.424809 1.406238 0.000000 5 C 2.346849 2.768598 2.422519 1.405552 0.000000 6 N 1.361672 2.419757 2.809437 2.419524 1.360342 7 H 3.415615 2.173879 1.087416 2.171367 3.414910 8 H 1.085974 2.183662 3.424294 3.853264 3.306395 9 H 2.158948 1.086049 2.182126 3.421518 3.853944 10 H 3.853439 3.427116 2.187764 1.086272 2.150941 11 H 3.317516 3.854965 3.414664 2.170662 1.086721 12 Ag 3.186537 4.532339 5.084291 4.535541 3.189807 13 Ag 4.412122 5.735645 6.816392 6.790216 5.678314 14 Ag 5.665061 7.059763 7.717618 7.153490 5.776638 15 Ag 5.849547 7.038982 7.180334 6.176240 4.813500 16 Ag 8.269665 9.273037 9.086070 7.849653 6.691835 17 Ag 6.461929 7.210771 6.761913 5.423864 4.460654 18 Ag 6.290283 6.522115 5.609310 4.219519 3.953527 6 7 8 9 10 6 N 0.000000 7 H 3.896852 0.000000 8 H 2.080532 4.338883 0.000000 9 H 3.390996 2.528034 2.517269 0.000000 10 H 3.384633 2.538283 4.937297 4.349321 0.000000 11 H 2.095389 4.325688 4.171154 4.939918 2.482132 12 Ag 2.274892 6.171699 3.143917 5.338393 5.333254 13 Ag 4.389876 7.824614 3.589522 6.068595 7.770408 14 Ag 4.910979 8.804423 5.308408 7.743866 7.885044 15 Ag 4.622109 8.214760 6.014925 7.984645 6.568888 16 Ag 6.945244 10.004040 8.620507 10.299366 7.886067 17 Ag 5.107222 7.587102 7.081096 8.288602 5.301417 18 Ag 5.142317 6.135619 7.202445 7.578634 3.611481 11 12 13 14 15 11 H 0.000000 12 Ag 3.176708 0.000000 13 Ag 5.984524 2.963739 0.000000 14 Ag 5.543996 2.642093 2.864493 0.000000 15 Ag 4.097620 2.918050 5.130337 2.803955 0.000000 16 Ag 5.712726 5.665178 7.939329 5.388419 2.846472 17 Ag 3.384278 4.669017 7.512247 5.678736 2.973694 18 Ag 3.062155 5.829275 8.762289 7.636722 5.300751 16 17 18 16 Ag 0.000000 17 Ag 2.739582 0.000000 18 Ag 5.382744 2.706141 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1379436 0.0746837 0.0489929 Leave Link 202 at Wed Jul 16 05:38:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.7079077067 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:38:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18390. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:38:58 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:39:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 05:39:20 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91833896975 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91833896975 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 3.67D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=6.70D-04 OVMax= 9.25D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91834853631 Delta-E= -0.000009566561 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91834853631 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 8.94D-08 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.105D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=1.97D-04 DE=-9.57D-06 OVMax= 5.55D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91834844566 Delta-E= 0.000000090650 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91834853631 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 8.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.652D+00 0.395D+00 Coeff: -0.472D-01 0.652D+00 0.395D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.42D-04 DE= 9.06D-08 OVMax= 4.11D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91834874819 Delta-E= -0.000000302529 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91834874819 IErMin= 4 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 8.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.221D+00 0.201D+00 0.598D+00 Coeff: -0.190D-01 0.221D+00 0.201D+00 0.598D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=3.18D-05 DE=-3.03D-07 OVMax= 9.34D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91834875811 Delta-E= -0.000000009924 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91834875811 IErMin= 5 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.323D-01 0.596D-01 0.352D+00 0.560D+00 Coeff: -0.388D-02 0.323D-01 0.596D-01 0.352D+00 0.560D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.45D-05 DE=-9.92D-09 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91834875975 Delta-E= -0.000000001644 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91834875975 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-04-0.968D-02 0.125D-01 0.159D+00 0.370D+00 0.469D+00 Coeff: 0.712D-04-0.968D-02 0.125D-01 0.159D+00 0.370D+00 0.469D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.69D-06 DE=-1.64D-09 OVMax= 8.88D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91834876013 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91834876013 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.993D-02-0.130D-02 0.398D-01 0.122D+00 0.233D+00 Coeff-Com: 0.615D+00 Coeff: 0.548D-03-0.993D-02-0.130D-02 0.398D-01 0.122D+00 0.233D+00 Coeff: 0.615D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=1.26D-06 DE=-3.77D-10 OVMax= 4.76D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91834876017 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91834876017 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.451D-02-0.268D-02-0.496D-03 0.159D-01 0.646D-01 Coeff-Com: 0.349D+00 0.578D+00 Coeff: 0.320D-03-0.451D-02-0.268D-02-0.496D-03 0.159D-01 0.646D-01 Coeff: 0.349D+00 0.578D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=5.62D-07 DE=-4.14D-11 OVMax= 2.23D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91834876018 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91834876018 IErMin= 9 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-04-0.963D-03-0.828D-03-0.256D-02-0.351D-02 0.618D-02 Coeff-Com: 0.796D-01 0.255D+00 0.667D+00 Coeff: 0.809D-04-0.963D-03-0.828D-03-0.256D-02-0.351D-02 0.618D-02 Coeff: 0.796D-01 0.255D+00 0.667D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=2.16D-07 DE=-5.46D-12 OVMax= 1.32D-06 SCF Done: E(RB+HF-LYP) = -1268.91834876 A.U. after 9 cycles Convg = 0.8594D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244861810067D+02 PE=-6.272627312814D+03 EE= 2.637514875341D+03 Leave Link 502 at Wed Jul 16 05:41:13 2008, MaxMem= 1009254400 cpu: 406.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18390. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:41:32 2008, MaxMem= 1009254400 cpu: 32.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:41:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:42:47 2008, MaxMem= 1009254400 cpu: 211.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.36459381D+00-5.27007430D-02 7.27841495D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020649 0.000008158 -0.000004291 2 6 0.000014541 -0.000009509 0.000038846 3 6 -0.000046777 -0.000037580 -0.000021085 4 6 -0.000032590 -0.000001714 0.000010536 5 6 -0.000058383 -0.000030556 -0.000038840 6 7 0.000009733 0.000010344 0.000031917 7 1 -0.000015616 0.000003263 -0.000005223 8 1 0.000016722 0.000027601 0.000005032 9 1 -0.000016939 -0.000003522 0.000000503 10 1 0.000015933 0.000001446 -0.000033080 11 1 0.000016273 0.000018855 0.000017666 12 47 0.000134839 -0.000005981 -0.000076461 13 47 -0.000040477 -0.000003409 0.000005329 14 47 -0.000017036 0.000052066 -0.000019362 15 47 -0.000043973 -0.000039930 0.000127387 16 47 -0.000023462 0.000041446 0.000070474 17 47 0.000078983 -0.000032042 -0.000147405 18 47 -0.000012421 0.000001066 0.000038058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147405 RMS 0.000044148 Leave Link 716 at Wed Jul 16 05:42:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114867 RMS 0.000034289 Search for a local minimum. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 Trust test= 1.35D+00 RLast= 4.07D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00010 0.00029 0.00145 0.00298 0.00686 Eigenvalues --- 0.00935 0.01056 0.01226 0.01438 0.01875 Eigenvalues --- 0.01936 0.01983 0.02031 0.02048 0.02103 Eigenvalues --- 0.02203 0.02465 0.02926 0.03630 0.05629 Eigenvalues --- 0.06249 0.06380 0.08034 0.08914 0.10015 Eigenvalues --- 0.10902 0.15983 0.16042 0.16130 0.16380 Eigenvalues --- 0.16463 0.18674 0.22038 0.23243 0.23921 Eigenvalues --- 0.24037 0.30691 0.34985 0.35074 0.35378 Eigenvalues --- 0.35534 0.36634 0.41644 0.42446 0.45795 Eigenvalues --- 0.47741 0.55244 0.639531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74803704D-06. Quartic linear search produced a step of 0.53177. Iteration 1 RMS(Cart)= 0.00838574 RMS(Int)= 0.00011002 Iteration 2 RMS(Cart)= 0.00009410 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 0.00000 -0.00021 0.00007 -0.00014 2.65394 R2 2.57319 0.00000 -0.00024 0.00006 -0.00019 2.57300 R3 2.05219 -0.00002 -0.00007 0.00003 -0.00004 2.05215 R4 2.66319 -0.00006 -0.00006 0.00003 -0.00004 2.66315 R5 2.05233 0.00001 -0.00027 0.00006 -0.00021 2.05213 R6 2.65740 0.00002 -0.00033 0.00011 -0.00022 2.65718 R7 2.05492 0.00000 -0.00013 0.00003 -0.00010 2.05482 R8 2.65611 0.00000 -0.00018 0.00001 -0.00017 2.65594 R9 2.05276 0.00000 -0.00011 0.00004 -0.00007 2.05268 R10 2.57067 -0.00007 -0.00008 -0.00002 -0.00010 2.57058 R11 2.05360 0.00001 -0.00021 0.00007 -0.00014 2.05346 R12 4.29892 0.00002 -0.00031 -0.00030 -0.00062 4.29830 R13 5.60065 0.00003 0.00168 0.00622 0.00790 5.60855 R14 4.99283 -0.00004 0.00005 -0.00056 -0.00052 4.99231 R15 5.51431 -0.00002 -0.00195 -0.00404 -0.00599 5.50833 R16 5.41311 0.00001 0.00039 -0.00104 -0.00065 5.41246 R17 5.29871 0.00003 0.00018 0.00175 0.00194 5.30065 R18 5.37905 0.00001 -0.00077 -0.00035 -0.00113 5.37792 R19 5.61947 0.00000 -0.00105 -0.00160 -0.00265 5.61681 R20 5.17706 -0.00011 -0.00105 -0.00064 -0.00167 5.17539 R21 5.11387 0.00003 0.00142 0.00081 0.00224 5.11610 A1 2.12981 0.00004 -0.00007 0.00003 -0.00004 2.12977 A2 2.12930 -0.00002 0.00006 -0.00001 0.00005 2.12935 A3 2.02407 -0.00002 0.00001 -0.00002 -0.00001 2.02406 A4 2.07568 -0.00003 0.00012 -0.00005 0.00007 2.07575 A5 2.08822 0.00001 -0.00003 0.00003 0.00000 2.08823 A6 2.11928 0.00001 -0.00009 0.00002 -0.00007 2.11920 A7 2.07535 -0.00001 -0.00005 -0.00001 -0.00006 2.07529 A8 2.10371 0.00000 0.00010 -0.00002 0.00008 2.10379 A9 2.10412 0.00002 -0.00005 0.00003 -0.00002 2.10410 A10 2.07666 0.00003 -0.00005 0.00004 -0.00001 2.07665 A11 2.13311 0.00003 -0.00012 -0.00001 -0.00013 2.13298 A12 2.07341 -0.00005 0.00017 -0.00003 0.00014 2.07355 A13 2.12978 -0.00001 0.00012 -0.00004 0.00008 2.12985 A14 2.10493 -0.00002 -0.00008 0.00003 -0.00005 2.10488 A15 2.04846 0.00003 -0.00003 0.00001 -0.00002 2.04843 A16 2.07909 -0.00002 -0.00006 0.00003 -0.00004 2.07905 A17 2.09945 -0.00005 -0.00026 -0.00007 -0.00033 2.09912 A18 2.10461 0.00007 0.00033 0.00005 0.00038 2.10499 A19 1.97572 -0.00011 -0.00102 -0.00293 -0.00394 1.97178 A20 3.04245 -0.00011 -0.00126 -0.00367 -0.00495 3.03749 A21 2.18706 0.00010 0.00081 0.00306 0.00387 2.19093 A22 2.11950 0.00001 0.00019 -0.00008 0.00011 2.11961 A23 2.26303 0.00000 -0.00010 0.00047 0.00037 2.26340 A24 2.76972 0.00006 0.00024 0.00366 0.00384 2.77356 A25 1.82962 0.00007 -0.00016 0.00011 0.00000 1.82962 A26 2.53014 -0.00005 -0.00011 -0.00100 -0.00116 2.52898 A27 2.77082 0.00007 0.00013 0.00059 0.00076 2.77158 A28 2.40590 -0.00003 -0.00001 0.00029 0.00027 2.40617 A29 2.83712 0.00002 -0.00004 -0.00046 -0.00050 2.83662 D1 0.00267 0.00001 -0.00021 0.00017 -0.00004 0.00263 D2 -3.14141 0.00000 -0.00011 -0.00001 -0.00012 -3.14154 D3 -3.13504 0.00001 -0.00022 0.00019 -0.00003 -3.13507 D4 0.00406 0.00000 -0.00013 0.00001 -0.00012 0.00395 D5 -0.00222 -0.00001 0.00010 -0.00021 -0.00012 -0.00234 D6 -3.13429 -0.00001 -0.00111 -0.00121 -0.00233 -3.13662 D7 3.13572 -0.00001 0.00011 -0.00024 -0.00013 3.13559 D8 0.00364 -0.00001 -0.00110 -0.00124 -0.00233 0.00131 D9 -0.00048 0.00000 0.00008 -0.00006 0.00002 -0.00046 D10 3.13946 -0.00001 0.00025 -0.00020 0.00005 3.13950 D11 -3.13953 0.00001 -0.00002 0.00012 0.00011 -3.13942 D12 0.00040 0.00000 0.00015 -0.00001 0.00013 0.00054 D13 -0.00202 -0.00001 0.00014 0.00001 0.00015 -0.00187 D14 3.13613 -0.00001 0.00028 0.00005 0.00034 3.13647 D15 3.14123 0.00000 -0.00002 0.00015 0.00012 3.14136 D16 -0.00380 0.00000 0.00012 0.00019 0.00031 -0.00349 D17 0.00256 0.00001 -0.00026 -0.00006 -0.00032 0.00224 D18 3.13766 0.00000 -0.00004 0.00010 0.00006 3.13771 D19 -3.13571 0.00001 -0.00040 -0.00010 -0.00050 -3.13621 D20 -0.00061 0.00000 -0.00018 0.00006 -0.00012 -0.00073 D21 -0.00044 0.00000 0.00014 0.00016 0.00030 -0.00014 D22 3.13160 0.00000 0.00135 0.00116 0.00251 3.13411 D23 -3.13574 0.00001 -0.00007 0.00001 -0.00006 -3.13580 D24 -0.00370 0.00001 0.00114 0.00101 0.00215 -0.00155 D25 0.07713 0.00000 0.00166 -0.00378 -0.00209 0.07504 D26 -0.00666 0.00000 -0.01321 0.02627 0.01305 0.00639 D27 -3.01912 0.00002 0.00205 -0.00513 -0.00310 -3.02223 D28 -3.05480 0.00000 0.00044 -0.00479 -0.00433 -3.05913 D29 -3.13860 0.00000 -0.01443 0.02525 0.01081 -3.12778 D30 0.13213 0.00002 0.00083 -0.00615 -0.00534 0.12679 D31 0.28929 -0.00001 -0.00378 -0.01282 -0.01661 0.27268 D32 -0.14148 -0.00001 -0.00152 0.00428 0.00281 -0.13866 D33 -2.80345 0.00002 -0.00334 -0.01422 -0.01762 -2.82108 D34 3.04897 0.00002 -0.00107 0.00288 0.00181 3.05077 D35 2.91180 0.00002 0.00296 0.00991 0.01277 2.92457 D36 -0.38335 -0.00004 0.00249 0.00109 0.00357 -0.37978 D37 -0.18495 0.00000 0.00287 0.00862 0.01148 -0.17347 D38 0.10484 0.00003 0.00219 0.00615 0.00834 0.11318 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.038348 0.001800 NO RMS Displacement 0.008417 0.001200 NO Predicted change in Energy=-1.160591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:43:08 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919612 0.415633 -0.352535 2 6 0 0.669513 0.691616 1.001580 3 6 0 1.756308 0.983935 1.849808 4 6 0 3.055682 0.989111 1.312426 5 6 0 3.229485 0.700575 -0.052077 6 7 0 2.179244 0.418977 -0.869445 7 1 0 1.592426 1.203347 2.902122 8 1 0 0.119453 0.190153 -1.051248 9 1 0 -0.350875 0.678377 1.372925 10 1 0 3.930964 1.211712 1.915944 11 1 0 4.221524 0.700834 -0.495540 12 47 0 2.514940 -0.027057 -3.074441 13 47 0 -0.016354 -0.374407 -4.584553 14 47 0 2.632170 -0.572796 -5.656615 15 47 0 5.110093 -0.357981 -4.359822 16 47 0 7.914245 -0.772165 -4.613165 17 47 0 7.092069 0.400084 -2.278569 18 47 0 7.088226 1.540575 0.176807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404402 0.000000 3 C 2.423498 1.409278 0.000000 4 C 2.768351 2.424650 1.406121 0.000000 5 C 2.346695 2.768344 2.422336 1.405464 0.000000 6 N 1.361573 2.419578 2.809340 2.419454 1.360291 7 H 3.415547 2.173866 1.087365 2.171208 3.414678 8 H 1.085953 2.183606 3.424253 3.853145 3.306232 9 H 2.158793 1.085939 2.181973 3.421234 3.853583 10 H 3.853307 3.426897 2.187552 1.086234 2.150916 11 H 3.317290 3.854638 3.414395 2.170492 1.086647 12 Ag 3.185878 4.531671 5.083882 4.535372 3.189781 13 Ag 4.405698 5.728151 6.810905 6.787559 5.677534 14 Ag 5.660663 7.055659 7.716018 7.154470 5.778330 15 Ag 5.849526 7.040244 7.183879 6.181397 4.818080 16 Ag 8.275791 9.281926 9.098027 7.862592 6.702198 17 Ag 6.465994 7.217590 6.771612 5.434577 4.468458 18 Ag 6.292653 6.526933 5.615882 4.225536 3.955739 6 7 8 9 10 6 N 0.000000 7 H 3.896704 0.000000 8 H 2.080421 4.338818 0.000000 9 H 3.390725 2.527935 2.517178 0.000000 10 H 3.384574 2.537986 4.937147 4.348961 0.000000 11 H 2.095269 4.325365 4.170922 4.939484 2.482071 12 Ag 2.274565 6.171242 3.143064 5.337565 5.333255 13 Ag 4.387726 7.818426 3.580701 6.059027 7.768755 14 Ag 4.909761 8.802711 5.301438 7.738115 7.887647 15 Ag 4.623448 8.218732 6.012786 7.985024 6.575676 16 Ag 6.951582 10.017363 8.623925 10.307742 7.901364 17 Ag 5.110953 7.598083 7.082920 8.295076 5.314627 18 Ag 5.143026 6.143686 7.203856 7.583819 3.619537 11 12 13 14 15 11 H 0.000000 12 Ag 3.176945 0.000000 13 Ag 5.986299 2.967919 0.000000 14 Ag 5.548411 2.641817 2.864150 0.000000 15 Ag 4.104061 2.914881 5.131397 2.804981 0.000000 16 Ag 5.723701 5.663510 7.940619 5.387843 2.845874 17 Ag 3.392591 4.665402 7.513127 5.678766 2.972290 18 Ag 3.061894 5.826064 8.764289 7.638820 5.300804 16 17 18 16 Ag 0.000000 17 Ag 2.738700 0.000000 18 Ag 5.382834 2.707325 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1379297 0.0747053 0.0489601 Leave Link 202 at Wed Jul 16 05:43:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.5941898879 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:43:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:43:46 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:43:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10243.8680506896 Leave Link 401 at Wed Jul 16 05:44:17 2008, MaxMem= 1009254400 cpu: 37.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91831983661 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91831983661 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.11D-05 MaxDP=1.57D-03 OVMax= 2.44D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91834949873 Delta-E= -0.000029662120 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91834949873 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.105D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.45D-04 DE=-2.97D-05 OVMax= 7.71D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91834944685 Delta-E= 0.000000051882 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91834949873 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.646D+00 0.397D+00 Coeff: -0.429D-01 0.646D+00 0.397D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.85D-04 DE= 5.19D-08 OVMax= 4.99D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835013911 Delta-E= -0.000000692260 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835013911 IErMin= 4 ErrMin= 8.56D-06 ErrMax= 8.56D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.157D+00 0.174D+00 0.682D+00 Coeff: -0.131D-01 0.157D+00 0.174D+00 0.682D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.70D-05 DE=-6.92D-07 OVMax= 1.77D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.91835015977 Delta-E= -0.000000020661 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835015977 IErMin= 5 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.197D-01 0.600D-01 0.397D+00 0.527D+00 Coeff: -0.277D-02 0.197D-01 0.600D-01 0.397D+00 0.527D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.53D-05 DE=-2.07D-08 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91835016381 Delta-E= -0.000000004039 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835016381 IErMin= 6 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.163D-01 0.113D-01 0.154D+00 0.316D+00 0.534D+00 Coeff: 0.553D-03-0.163D-01 0.113D-01 0.154D+00 0.316D+00 0.534D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=6.88D-06 DE=-4.04D-09 OVMax= 2.14D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91835016443 Delta-E= -0.000000000616 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835016443 IErMin= 7 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03-0.144D-01-0.121D-02 0.453D-01 0.123D+00 0.338D+00 Coeff-Com: 0.509D+00 Coeff: 0.812D-03-0.144D-01-0.121D-02 0.453D-01 0.123D+00 0.338D+00 Coeff: 0.509D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=2.53D-06 DE=-6.16D-10 OVMax= 9.18D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835016457 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835016457 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.348D-02-0.194D-02-0.412D-02-0.533D-02 0.473D-01 Coeff-Com: 0.223D+00 0.744D+00 Coeff: 0.257D-03-0.348D-02-0.194D-02-0.412D-02-0.533D-02 0.473D-01 Coeff: 0.223D+00 0.744D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=1.07D-06 DE=-1.41D-10 OVMax= 6.93D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91835016459 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91835016459 IErMin= 9 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04 0.168D-03-0.360D-03-0.494D-02-0.169D-01-0.207D-01 Coeff-Com: 0.342D-01 0.368D+00 0.640D+00 Coeff: 0.143D-04 0.168D-03-0.360D-03-0.494D-02-0.169D-01-0.207D-01 Coeff: 0.342D-01 0.368D+00 0.640D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=4.13D-07 DE=-1.77D-11 OVMax= 2.89D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91835016457 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91835016459 IErMin=10 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.693D-03 0.645D-04-0.259D-02-0.103D-01-0.222D-01 Coeff-Com: -0.194D-01 0.905D-01 0.386D+00 0.578D+00 Coeff: -0.327D-04 0.693D-03 0.645D-04-0.259D-02-0.103D-01-0.222D-01 Coeff: -0.194D-01 0.905D-01 0.386D+00 0.578D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=2.40D-07 DE= 1.82D-11 OVMax= 1.06D-06 SCF Done: E(RB+HF-LYP) = -1268.91835016 A.U. after 10 cycles Convg = 0.8940D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244877425211D+02 PE=-6.272399375682D+03 EE= 2.637399093109D+03 Leave Link 502 at Wed Jul 16 05:46:17 2008, MaxMem= 1009254400 cpu: 434.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:46:35 2008, MaxMem= 1009254400 cpu: 30.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:46:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:47:50 2008, MaxMem= 1009254400 cpu: 212.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.36786319D+00-4.04341084D-02 7.27709159D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042698 0.000010542 -0.000013391 2 6 0.000033443 0.000025673 0.000086520 3 6 -0.000119247 -0.000047703 -0.000012811 4 6 0.000022364 0.000016188 0.000032980 5 6 -0.000013366 -0.000059529 -0.000076925 6 7 0.000058167 -0.000007626 0.000023977 7 1 -0.000030477 0.000005015 0.000028141 8 1 0.000000162 0.000006481 -0.000001725 9 1 -0.000089457 -0.000011031 0.000023457 10 1 0.000038044 0.000013213 -0.000028059 11 1 0.000063968 0.000009317 -0.000024585 12 47 0.000098530 0.000019726 -0.000077956 13 47 0.000016923 0.000004865 -0.000008879 14 47 -0.000050756 0.000027795 -0.000011425 15 47 -0.000064008 -0.000016116 0.000077363 16 47 0.000027120 0.000003231 0.000015090 17 47 0.000066913 0.000029115 0.000010281 18 47 -0.000015625 -0.000029155 -0.000042051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119247 RMS 0.000043216 Leave Link 716 at Wed Jul 16 05:48:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148332 RMS 0.000037855 Search for a local minimum. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 Trust test= 1.21D+00 RLast= 3.92D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00009 0.00035 0.00109 0.00310 0.00664 Eigenvalues --- 0.00887 0.01061 0.01234 0.01571 0.01903 Eigenvalues --- 0.01938 0.02002 0.02028 0.02033 0.02090 Eigenvalues --- 0.02205 0.02371 0.02915 0.03603 0.05486 Eigenvalues --- 0.06365 0.06393 0.08023 0.08814 0.10202 Eigenvalues --- 0.10996 0.15985 0.16043 0.16126 0.16368 Eigenvalues --- 0.16463 0.18105 0.22045 0.23222 0.23805 Eigenvalues --- 0.24185 0.29562 0.34985 0.35043 0.35355 Eigenvalues --- 0.35529 0.36878 0.41653 0.42440 0.45746 Eigenvalues --- 0.48161 0.55148 0.713311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06999548D-06. Quartic linear search produced a step of 0.23578. Iteration 1 RMS(Cart)= 0.00378897 RMS(Int)= 0.00004786 Iteration 2 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 0.00008 -0.00003 -0.00001 -0.00004 2.65389 R2 2.57300 0.00012 -0.00004 -0.00002 -0.00007 2.57293 R3 2.05215 0.00000 -0.00001 -0.00004 -0.00005 2.05211 R4 2.66315 -0.00004 -0.00001 -0.00008 -0.00008 2.66306 R5 2.05213 0.00009 -0.00005 0.00000 -0.00005 2.05208 R6 2.65718 0.00015 -0.00005 -0.00001 -0.00006 2.65712 R7 2.05482 0.00003 -0.00002 -0.00001 -0.00003 2.05479 R8 2.65594 0.00008 -0.00004 0.00001 -0.00003 2.65591 R9 2.05268 0.00002 -0.00002 -0.00002 -0.00004 2.05265 R10 2.57058 -0.00004 -0.00002 -0.00004 -0.00006 2.57051 R11 2.05346 0.00007 -0.00003 0.00001 -0.00003 2.05344 R12 4.29830 0.00005 -0.00015 -0.00003 -0.00018 4.29812 R13 5.60855 0.00001 0.00186 0.00095 0.00281 5.61137 R14 4.99231 -0.00001 -0.00012 -0.00017 -0.00030 4.99201 R15 5.50833 -0.00001 -0.00141 -0.00169 -0.00310 5.50523 R16 5.41246 -0.00003 -0.00015 -0.00113 -0.00128 5.41118 R17 5.30065 0.00002 0.00046 0.00080 0.00125 5.30190 R18 5.37792 0.00004 -0.00027 0.00025 -0.00002 5.37790 R19 5.61681 0.00002 -0.00063 -0.00061 -0.00124 5.61557 R20 5.17539 -0.00004 -0.00039 -0.00070 -0.00109 5.17430 R21 5.11610 -0.00006 0.00053 0.00026 0.00079 5.11689 A1 2.12977 0.00005 -0.00001 0.00007 0.00006 2.12983 A2 2.12935 -0.00002 0.00001 -0.00005 -0.00004 2.12931 A3 2.02406 -0.00002 0.00000 -0.00002 -0.00002 2.02404 A4 2.07575 -0.00004 0.00002 -0.00002 0.00000 2.07575 A5 2.08823 0.00002 0.00000 0.00000 0.00000 2.08823 A6 2.11920 0.00003 -0.00002 0.00002 0.00000 2.11921 A7 2.07529 0.00000 -0.00001 -0.00003 -0.00005 2.07524 A8 2.10379 -0.00002 0.00002 -0.00001 0.00001 2.10380 A9 2.10410 0.00002 0.00000 0.00004 0.00003 2.10414 A10 2.07665 0.00003 0.00000 0.00005 0.00004 2.07669 A11 2.13298 0.00003 -0.00003 0.00007 0.00004 2.13302 A12 2.07355 -0.00006 0.00003 -0.00011 -0.00008 2.07347 A13 2.12985 -0.00004 0.00002 -0.00001 0.00001 2.12986 A14 2.10488 0.00002 -0.00001 -0.00002 -0.00003 2.10485 A15 2.04843 0.00002 -0.00001 0.00003 0.00002 2.04846 A16 2.07905 0.00000 -0.00001 -0.00006 -0.00007 2.07899 A17 2.09912 -0.00001 -0.00008 0.00023 0.00016 2.09927 A18 2.10499 0.00001 0.00009 -0.00017 -0.00008 2.10491 A19 1.97178 -0.00008 -0.00093 0.00026 -0.00065 1.97113 A20 3.03749 -0.00009 -0.00117 -0.00030 -0.00149 3.03600 A21 2.19093 0.00008 0.00091 -0.00044 0.00045 2.19139 A22 2.11961 0.00000 0.00003 0.00007 0.00010 2.11971 A23 2.26340 0.00000 0.00009 -0.00006 0.00003 2.26343 A24 2.77356 0.00004 0.00091 -0.00004 0.00086 2.77442 A25 1.82962 0.00005 0.00000 0.00055 0.00057 1.83019 A26 2.52898 -0.00003 -0.00027 0.00007 -0.00023 2.52875 A27 2.77158 0.00004 0.00018 -0.00038 -0.00019 2.77139 A28 2.40617 -0.00004 0.00006 -0.00104 -0.00098 2.40519 A29 2.83662 0.00003 -0.00012 0.00084 0.00072 2.83734 D1 0.00263 0.00001 -0.00001 0.00013 0.00012 0.00276 D2 -3.14154 0.00001 -0.00003 0.00018 0.00015 -3.14139 D3 -3.13507 0.00000 -0.00001 0.00012 0.00011 -3.13496 D4 0.00395 0.00000 -0.00003 0.00016 0.00014 0.00408 D5 -0.00234 -0.00001 -0.00003 -0.00003 -0.00006 -0.00240 D6 -3.13662 0.00000 -0.00055 -0.00080 -0.00135 -3.13797 D7 3.13559 0.00000 -0.00003 -0.00002 -0.00005 3.13554 D8 0.00131 0.00000 -0.00055 -0.00079 -0.00134 -0.00004 D9 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D10 3.13950 -0.00001 0.00001 -0.00009 -0.00008 3.13943 D11 -3.13942 0.00000 0.00002 -0.00004 -0.00001 -3.13944 D12 0.00054 -0.00001 0.00003 -0.00014 -0.00010 0.00043 D13 -0.00187 -0.00001 0.00004 -0.00024 -0.00020 -0.00207 D14 3.13647 -0.00002 0.00008 -0.00025 -0.00018 3.13629 D15 3.14136 0.00000 0.00003 -0.00014 -0.00011 3.14125 D16 -0.00349 0.00000 0.00007 -0.00016 -0.00008 -0.00358 D17 0.00224 0.00002 -0.00008 0.00035 0.00027 0.00251 D18 3.13771 0.00000 0.00001 0.00005 0.00006 3.13778 D19 -3.13621 0.00002 -0.00012 0.00036 0.00025 -3.13596 D20 -0.00073 0.00000 -0.00003 0.00007 0.00004 -0.00069 D21 -0.00014 -0.00001 0.00007 -0.00021 -0.00014 -0.00028 D22 3.13411 -0.00001 0.00059 0.00057 0.00116 3.13527 D23 -3.13580 0.00001 -0.00001 0.00008 0.00006 -3.13574 D24 -0.00155 0.00001 0.00051 0.00085 0.00136 -0.00019 D25 0.07504 0.00001 -0.00049 0.00408 0.00359 0.07863 D26 0.00639 0.00000 0.00308 -0.02353 -0.02045 -0.01406 D27 -3.02223 0.00001 -0.00073 0.00673 0.00600 -3.01622 D28 -3.05913 0.00001 -0.00102 0.00330 0.00227 -3.05686 D29 -3.12778 0.00000 0.00255 -0.02432 -0.02177 3.13364 D30 0.12679 0.00002 -0.00126 0.00595 0.00469 0.13148 D31 0.27268 0.00001 -0.00392 -0.00435 -0.00828 0.26440 D32 -0.13866 -0.00001 0.00066 -0.00717 -0.00653 -0.14519 D33 -2.82108 0.00002 -0.00415 -0.00149 -0.00565 -2.82673 D34 3.05077 0.00000 0.00043 -0.00432 -0.00390 3.04687 D35 2.92457 0.00002 0.00301 0.00128 0.00427 2.92884 D36 -0.37978 -0.00003 0.00084 -0.00870 -0.00785 -0.38763 D37 -0.17347 -0.00001 0.00271 0.00156 0.00426 -0.16921 D38 0.11318 0.00002 0.00197 0.00959 0.01156 0.12474 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015675 0.001800 NO RMS Displacement 0.003805 0.001200 NO Predicted change in Energy=-5.857173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:48:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920012 0.415153 -0.352697 2 6 0 0.669486 0.688806 1.001790 3 6 0 1.755793 0.981575 1.850413 4 6 0 3.055103 0.989521 1.312994 5 6 0 3.229368 0.702987 -0.051854 6 7 0 2.179587 0.421021 -0.869628 7 1 0 1.591581 1.199297 2.903008 8 1 0 0.120185 0.189550 -1.051710 9 1 0 -0.350858 0.673440 1.373104 10 1 0 3.930062 1.212748 1.916713 11 1 0 4.221410 0.705365 -0.495268 12 47 0 2.516411 -0.023873 -3.074584 13 47 0 -0.016440 -0.366112 -4.586178 14 47 0 2.631634 -0.574708 -5.655604 15 47 0 5.109874 -0.363428 -4.357404 16 47 0 7.913668 -0.779901 -4.610853 17 47 0 7.093278 0.401798 -2.281075 18 47 0 7.088572 1.547284 0.172433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404381 0.000000 3 C 2.423439 1.409233 0.000000 4 C 2.768219 2.424550 1.406089 0.000000 5 C 2.346589 2.768277 2.422323 1.405446 0.000000 6 N 1.361537 2.419571 2.809350 2.419413 1.360257 7 H 3.415480 2.173819 1.087348 2.171185 3.414656 8 H 1.085927 2.183541 3.424154 3.852988 3.306107 9 H 2.158752 1.085915 2.181914 3.421123 3.853491 10 H 3.853151 3.426799 2.187528 1.086213 2.150833 11 H 3.317194 3.854558 3.414348 2.170444 1.086632 12 Ag 3.185891 4.531652 5.083804 4.535196 3.189598 13 Ag 4.405642 5.727891 6.810783 6.787661 5.677881 14 Ag 5.659532 7.054601 7.715530 7.154544 5.778564 15 Ag 5.847975 7.038836 7.183027 6.181098 4.817812 16 Ag 8.274737 9.281004 9.097811 7.863108 6.702693 17 Ag 6.467459 7.219742 6.774516 5.437794 4.471011 18 Ag 6.293537 6.529126 5.619090 4.228576 3.956842 6 7 8 9 10 6 N 0.000000 7 H 3.896697 0.000000 8 H 2.080353 4.338708 0.000000 9 H 3.390681 2.527884 2.517092 0.000000 10 H 3.384477 2.538001 4.936965 4.348866 0.000000 11 H 2.095241 4.325303 4.170819 4.939379 2.481929 12 Ag 2.274469 6.171148 3.143162 5.337547 5.332981 13 Ag 4.388035 7.818193 3.580488 6.058511 7.768865 14 Ag 4.909316 8.802195 5.299746 7.736658 7.888022 15 Ag 4.622393 8.217912 6.010856 7.983321 6.575776 16 Ag 6.951162 10.017191 8.622395 10.306422 7.902460 17 Ag 5.112426 7.601275 7.083813 8.297106 5.318364 18 Ag 5.143198 6.147686 7.204192 7.586193 3.623619 11 12 13 14 15 11 H 0.000000 12 Ag 3.176741 0.000000 13 Ag 5.986901 2.969407 0.000000 14 Ag 5.549328 2.641658 2.863474 0.000000 15 Ag 4.104605 2.913241 5.131417 2.805643 0.000000 16 Ag 5.725105 5.662339 7.940934 5.388273 2.845864 17 Ag 3.395421 4.664608 7.513406 5.678668 2.971633 18 Ag 3.061906 5.823771 8.762799 7.637614 5.299574 16 17 18 16 Ag 0.000000 17 Ag 2.738123 0.000000 18 Ag 5.382973 2.707741 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1379241 0.0747035 0.0489721 Leave Link 202 at Wed Jul 16 05:48:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.6207463667 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:48:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:48:50 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:49:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 05:49:12 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91834021327 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91834021327 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 3.33D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=8.18D-04 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91835074944 Delta-E= -0.000010536170 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835074944 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-01 0.107D+01 Coeff: -0.730D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=9.72D-05 DE=-1.05D-05 OVMax= 2.62D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835089847 Delta-E= -0.000000149025 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835089847 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.517D+00 0.527D+00 Coeff: -0.441D-01 0.517D+00 0.527D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=7.25D-05 DE=-1.49D-07 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835096124 Delta-E= -0.000000062772 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835096124 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.135D+00 0.330D+00 0.549D+00 Coeff: -0.141D-01 0.135D+00 0.330D+00 0.549D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=2.69D-05 DE=-6.28D-08 OVMax= 6.30D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835097432 Delta-E= -0.000000013086 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835097432 IErMin= 5 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 9.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.514D-02 0.119D+00 0.275D+00 0.603D+00 Coeff: -0.181D-02 0.514D-02 0.119D+00 0.275D+00 0.603D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=6.35D-06 DE=-1.31D-08 OVMax= 2.03D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91835097531 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835097531 IErMin= 6 ErrMin= 6.04D-07 ErrMax= 6.04D-07 EMaxC= 1.00D-01 BMatC= 9.04D-11 BMatP= 6.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.154D-01 0.313D-01 0.963D-01 0.329D+00 0.558D+00 Coeff: 0.773D-03-0.154D-01 0.313D-01 0.963D-01 0.329D+00 0.558D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.91D-06 DE=-9.91D-10 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91835097544 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835097544 IErMin= 7 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 9.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.101D-01 0.391D-02 0.225D-01 0.106D+00 0.320D+00 Coeff-Com: 0.557D+00 Coeff: 0.700D-03-0.101D-01 0.391D-02 0.225D-01 0.106D+00 0.320D+00 Coeff: 0.557D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=1.51D-06 DE=-1.30D-10 OVMax= 5.25D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835097546 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835097546 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.338D-02-0.173D-02-0.144D-02 0.509D-02 0.955D-01 Coeff-Com: 0.361D+00 0.545D+00 Coeff: 0.276D-03-0.338D-02-0.173D-02-0.144D-02 0.509D-02 0.955D-01 Coeff: 0.361D+00 0.545D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.97D-07 DE=-1.73D-11 OVMax= 3.13D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91835097548 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91835097548 IErMin= 9 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 3.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.136D-03-0.783D-03-0.359D-02-0.148D-01-0.430D-02 Coeff-Com: 0.953D-01 0.280D+00 0.649D+00 Coeff: 0.287D-04-0.136D-03-0.783D-03-0.359D-02-0.148D-01-0.430D-02 Coeff: 0.953D-01 0.280D+00 0.649D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.48D-07 DE=-2.09D-11 OVMax= 1.59D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91835097547 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.91835097548 IErMin=10 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-04 0.512D-03-0.124D-04-0.160D-02-0.983D-02-0.197D-01 Coeff-Com: -0.959D-02 0.472D-01 0.311D+00 0.682D+00 Coeff: -0.311D-04 0.512D-03-0.124D-04-0.160D-02-0.983D-02-0.197D-01 Coeff: -0.959D-02 0.472D-01 0.311D+00 0.682D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=1.32D-07 DE= 1.64D-11 OVMax= 8.33D-07 SCF Done: E(RB+HF-LYP) = -1268.91835098 A.U. after 10 cycles Convg = 0.4885D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244883261000D+02 PE=-6.272452634917D+03 EE= 2.637425211475D+03 Leave Link 502 at Wed Jul 16 05:51:11 2008, MaxMem= 1009254400 cpu: 434.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4456 LenP2D= 18388. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:51:30 2008, MaxMem= 1009254400 cpu: 30.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:51:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:52:44 2008, MaxMem= 1009254400 cpu: 211.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.36876643D+00-4.79570681D-02 7.27975614D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071843 0.000001747 -0.000025902 2 6 0.000018051 0.000015724 0.000081667 3 6 -0.000115895 -0.000032533 0.000005103 4 6 0.000052782 0.000013127 0.000031370 5 6 0.000011093 -0.000025313 -0.000078311 6 7 0.000061365 -0.000011301 0.000021909 7 1 -0.000030429 0.000006607 0.000039444 8 1 -0.000015545 0.000006775 -0.000012453 9 1 -0.000105633 -0.000008617 0.000026866 10 1 0.000042596 0.000010087 -0.000010247 11 1 0.000076108 -0.000003408 -0.000034665 12 47 0.000076579 0.000007483 -0.000055865 13 47 0.000019114 0.000000109 -0.000003881 14 47 -0.000033927 0.000030915 -0.000020299 15 47 -0.000063770 -0.000006990 0.000039606 16 47 0.000045900 -0.000014708 -0.000022753 17 47 0.000050890 0.000048010 0.000091120 18 47 -0.000017438 -0.000037714 -0.000072709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115895 RMS 0.000044603 Leave Link 716 at Wed Jul 16 05:52:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181944 RMS 0.000041133 Search for a local minimum. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 Trust test= 1.38D+00 RLast= 3.73D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00033 0.00083 0.00307 0.00700 Eigenvalues --- 0.00849 0.01067 0.01235 0.01618 0.01911 Eigenvalues --- 0.01940 0.01987 0.02018 0.02033 0.02083 Eigenvalues --- 0.02214 0.02346 0.02865 0.03578 0.05462 Eigenvalues --- 0.06361 0.06464 0.08053 0.08808 0.10405 Eigenvalues --- 0.11181 0.15944 0.15995 0.16065 0.16164 Eigenvalues --- 0.16476 0.17400 0.22055 0.23272 0.23618 Eigenvalues --- 0.24188 0.28418 0.34980 0.35016 0.35329 Eigenvalues --- 0.35528 0.36823 0.41649 0.42455 0.45700 Eigenvalues --- 0.48006 0.54182 0.738961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.39409816D-07. Quartic linear search produced a step of 0.60980. Iteration 1 RMS(Cart)= 0.00241235 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65389 0.00010 -0.00002 0.00013 0.00011 2.65400 R2 2.57293 0.00015 -0.00004 0.00014 0.00010 2.57303 R3 2.05211 0.00002 -0.00003 0.00005 0.00002 2.05212 R4 2.66306 0.00000 -0.00005 0.00005 0.00000 2.66306 R5 2.05208 0.00011 -0.00003 0.00015 0.00012 2.05221 R6 2.65712 0.00018 -0.00004 0.00020 0.00016 2.65728 R7 2.05479 0.00005 -0.00002 0.00007 0.00005 2.05484 R8 2.65591 0.00010 -0.00002 0.00013 0.00011 2.65602 R9 2.05265 0.00003 -0.00002 0.00006 0.00004 2.05268 R10 2.57051 0.00000 -0.00004 0.00003 -0.00001 2.57050 R11 2.05344 0.00008 -0.00002 0.00015 0.00013 2.05357 R12 4.29812 0.00006 -0.00011 0.00035 0.00024 4.29836 R13 5.61137 0.00000 0.00171 0.00233 0.00405 5.61541 R14 4.99201 0.00000 -0.00018 -0.00021 -0.00039 4.99162 R15 5.50523 0.00001 -0.00189 -0.00159 -0.00348 5.50175 R16 5.41118 -0.00002 -0.00078 -0.00174 -0.00252 5.40866 R17 5.30190 0.00001 0.00076 0.00070 0.00146 5.30336 R18 5.37790 0.00005 -0.00001 0.00015 0.00014 5.37804 R19 5.61557 0.00002 -0.00076 0.00035 -0.00040 5.61517 R20 5.17430 0.00001 -0.00066 -0.00026 -0.00093 5.17337 R21 5.11689 -0.00009 0.00048 -0.00070 -0.00022 5.11667 A1 2.12983 0.00003 0.00004 0.00001 0.00005 2.12989 A2 2.12931 -0.00002 -0.00002 -0.00002 -0.00004 2.12927 A3 2.02404 -0.00001 -0.00001 0.00000 -0.00001 2.02403 A4 2.07575 -0.00004 0.00000 -0.00006 -0.00006 2.07569 A5 2.08823 0.00001 0.00000 -0.00002 -0.00002 2.08820 A6 2.11921 0.00003 0.00000 0.00008 0.00008 2.11929 A7 2.07524 0.00001 -0.00003 0.00003 0.00000 2.07524 A8 2.10380 -0.00003 0.00001 -0.00005 -0.00004 2.10376 A9 2.10414 0.00001 0.00002 0.00002 0.00004 2.10418 A10 2.07669 0.00002 0.00003 0.00003 0.00006 2.07675 A11 2.13302 0.00002 0.00002 0.00005 0.00007 2.13309 A12 2.07347 -0.00005 -0.00005 -0.00008 -0.00013 2.07334 A13 2.12986 -0.00004 0.00000 -0.00009 -0.00008 2.12978 A14 2.10485 0.00003 -0.00002 0.00007 0.00005 2.10490 A15 2.04846 0.00002 0.00001 0.00002 0.00003 2.04849 A16 2.07899 0.00002 -0.00004 0.00007 0.00003 2.07902 A17 2.09927 -0.00001 0.00009 0.00001 0.00010 2.09938 A18 2.10491 -0.00001 -0.00005 -0.00008 -0.00013 2.10478 A19 1.97113 -0.00007 -0.00040 -0.00111 -0.00150 1.96963 A20 3.03600 -0.00007 -0.00091 -0.00162 -0.00254 3.03346 A21 2.19139 0.00007 0.00028 0.00145 0.00171 2.19310 A22 2.11971 0.00000 0.00006 -0.00033 -0.00027 2.11944 A23 2.26343 0.00000 0.00002 0.00031 0.00033 2.26376 A24 2.77442 0.00003 0.00052 0.00099 0.00151 2.77593 A25 1.83019 0.00003 0.00035 0.00017 0.00053 1.83072 A26 2.52875 -0.00003 -0.00014 -0.00015 -0.00031 2.52844 A27 2.77139 0.00003 -0.00012 -0.00003 -0.00016 2.77123 A28 2.40519 -0.00005 -0.00060 -0.00074 -0.00134 2.40385 A29 2.83734 0.00004 0.00044 0.00072 0.00115 2.83849 D1 0.00276 0.00001 0.00007 0.00016 0.00024 0.00299 D2 -3.14139 0.00000 0.00009 0.00006 0.00015 -3.14124 D3 -3.13496 0.00001 0.00007 0.00031 0.00038 -3.13458 D4 0.00408 0.00000 0.00008 0.00020 0.00028 0.00436 D5 -0.00240 -0.00001 -0.00004 -0.00020 -0.00024 -0.00263 D6 -3.13797 0.00000 -0.00083 -0.00035 -0.00117 -3.13915 D7 3.13554 -0.00001 -0.00003 -0.00034 -0.00037 3.13517 D8 -0.00004 0.00000 -0.00082 -0.00048 -0.00130 -0.00134 D9 -0.00045 0.00000 0.00001 -0.00003 -0.00002 -0.00046 D10 3.13943 -0.00001 -0.00005 -0.00015 -0.00020 3.13923 D11 -3.13944 0.00000 -0.00001 0.00008 0.00007 -3.13936 D12 0.00043 0.00000 -0.00006 -0.00004 -0.00010 0.00033 D13 -0.00207 -0.00001 -0.00012 -0.00006 -0.00019 -0.00225 D14 3.13629 -0.00001 -0.00011 -0.00010 -0.00021 3.13608 D15 3.14125 0.00000 -0.00007 0.00006 -0.00001 3.14124 D16 -0.00358 0.00000 -0.00005 0.00002 -0.00004 -0.00361 D17 0.00251 0.00001 0.00017 0.00003 0.00019 0.00270 D18 3.13778 0.00000 0.00004 0.00020 0.00024 3.13802 D19 -3.13596 0.00001 0.00015 0.00007 0.00022 -3.13574 D20 -0.00069 0.00000 0.00002 0.00024 0.00026 -0.00043 D21 -0.00028 0.00000 -0.00009 0.00011 0.00002 -0.00026 D22 3.13527 -0.00001 0.00071 0.00025 0.00096 3.13623 D23 -3.13574 0.00001 0.00004 -0.00006 -0.00003 -3.13577 D24 -0.00019 0.00000 0.00083 0.00008 0.00091 0.00073 D25 0.07863 -0.00001 0.00219 -0.00080 0.00138 0.08000 D26 -0.01406 0.00000 -0.01247 0.01473 0.00226 -0.01181 D27 -3.01622 0.00001 0.00366 -0.00107 0.00260 -3.01363 D28 -3.05686 0.00000 0.00139 -0.00095 0.00043 -3.05643 D29 3.13364 0.00000 -0.01327 0.01458 0.00131 3.13494 D30 0.13148 0.00001 0.00286 -0.00121 0.00165 0.13312 D31 0.26440 0.00000 -0.00505 -0.00415 -0.00921 0.25520 D32 -0.14519 -0.00001 -0.00398 0.00074 -0.00327 -0.14846 D33 -2.82673 0.00001 -0.00345 -0.00442 -0.00787 -2.83459 D34 3.04687 0.00000 -0.00238 0.00046 -0.00193 3.04494 D35 2.92884 0.00001 0.00260 0.00240 0.00499 2.93383 D36 -0.38763 -0.00003 -0.00478 -0.00412 -0.00889 -0.39652 D37 -0.16921 -0.00002 0.00260 0.00309 0.00569 -0.16352 D38 0.12474 0.00001 0.00705 0.00519 0.01224 0.13698 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007780 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-5.065933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:53:06 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920220 0.415372 -0.353007 2 6 0 0.668459 0.688017 1.001513 3 6 0 1.753962 0.981043 1.851074 4 6 0 3.053720 0.990225 1.314541 5 6 0 3.229253 0.704404 -0.050356 6 7 0 2.180229 0.422194 -0.869006 7 1 0 1.588788 1.198180 2.903668 8 1 0 0.121021 0.189958 -1.052812 9 1 0 -0.352232 0.671755 1.372025 10 1 0 3.928140 1.213890 1.918914 11 1 0 4.221692 0.707524 -0.493046 12 47 0 2.519386 -0.023329 -3.073607 13 47 0 -0.016034 -0.364444 -4.585354 14 47 0 2.630594 -0.575224 -5.654364 15 47 0 5.110157 -0.367545 -4.356441 16 47 0 7.914204 -0.779834 -4.614697 17 47 0 7.096384 0.402412 -2.284870 18 47 0 7.090784 1.545924 0.169426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404437 0.000000 3 C 2.423444 1.409231 0.000000 4 C 2.768211 2.424621 1.406173 0.000000 5 C 2.346650 2.768458 2.422488 1.405507 0.000000 6 N 1.361588 2.419701 2.809421 2.419406 1.360251 7 H 3.415509 2.173814 1.087376 2.171311 3.414849 8 H 1.085937 2.183576 3.424159 3.852987 3.306158 9 H 2.158843 1.085981 2.182017 3.421292 3.853734 10 H 3.853159 3.426906 2.187663 1.086233 2.150823 11 H 3.317330 3.854808 3.414586 2.170587 1.086701 12 Ag 3.186135 4.531948 5.084006 4.535267 3.189601 13 Ag 4.404253 5.726193 6.809612 6.787288 5.678075 14 Ag 5.657830 7.053116 7.715053 7.155089 5.779338 15 Ag 5.847735 7.039216 7.184426 6.183244 4.819673 16 Ag 8.276855 9.284246 9.102497 7.868499 6.707081 17 Ag 6.471264 7.224964 6.781026 5.444669 4.476489 18 Ag 6.294994 6.532583 5.623941 4.232964 3.958268 6 7 8 9 10 6 N 0.000000 7 H 3.896797 0.000000 8 H 2.080398 4.338731 0.000000 9 H 3.390849 2.527967 2.517128 0.000000 10 H 3.384445 2.538218 4.936977 4.349090 0.000000 11 H 2.095312 4.325573 4.170937 4.939691 2.481960 12 Ag 2.274595 6.171379 3.143447 5.337882 5.332969 13 Ag 4.387893 7.816821 3.578407 6.056162 7.768728 14 Ag 4.908902 8.801717 5.296956 7.734491 7.889175 15 Ag 4.622810 8.219532 6.009680 7.983305 6.578615 16 Ag 6.953671 10.022436 8.623295 10.309312 7.908964 17 Ag 5.116018 7.608402 7.086522 8.302247 5.326168 18 Ag 5.143410 6.153776 7.204867 7.590054 3.629501 11 12 13 14 15 11 H 0.000000 12 Ag 3.176679 0.000000 13 Ag 5.987856 2.971547 0.000000 14 Ag 5.551238 2.641451 2.862141 0.000000 15 Ag 4.107428 2.911398 5.131301 2.806416 0.000000 16 Ag 5.730174 5.661388 7.941164 5.388813 2.845937 17 Ag 3.401115 4.663933 7.514438 5.679132 2.971420 18 Ag 3.061613 5.820438 8.761524 7.636039 5.297897 16 17 18 16 Ag 0.000000 17 Ag 2.737632 0.000000 18 Ag 5.382843 2.707623 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1379005 0.0747099 0.0489709 Leave Link 202 at Wed Jul 16 05:53:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.5459590898 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:53:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18385. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:53:44 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:53:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 05:54:07 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91834781164 DIIS: error= 7.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91834781164 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=8.86D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.91835153891 Delta-E= -0.000003727263 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835153891 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-01 0.103D+01 Coeff: -0.282D-01 0.103D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.26D-04 DE=-3.73D-06 OVMax= 2.28D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835151337 Delta-E= 0.000000025530 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91835153891 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.637D+00 0.402D+00 Coeff: -0.390D-01 0.637D+00 0.402D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.38D-05 DE= 2.55D-08 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835164252 Delta-E= -0.000000129143 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835164252 IErMin= 4 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.201D+00 0.187D+00 0.628D+00 Coeff: -0.151D-01 0.201D+00 0.187D+00 0.628D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=1.82D-05 DE=-1.29D-07 OVMax= 7.47D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835164638 Delta-E= -0.000000003859 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835164638 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.222D-01 0.565D-01 0.368D+00 0.556D+00 Coeff: -0.286D-02 0.222D-01 0.565D-01 0.368D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=6.40D-06 DE=-3.86D-09 OVMax= 2.20D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91835164722 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835164722 IErMin= 6 ErrMin= 7.56D-07 ErrMax= 7.56D-07 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-03-0.235D-01 0.808D-02 0.143D+00 0.330D+00 0.542D+00 Coeff: 0.955D-03-0.235D-01 0.808D-02 0.143D+00 0.330D+00 0.542D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.18D-06 DE=-8.44D-10 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.91835164736 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835164736 IErMin= 7 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 9.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.209D-01-0.307D-02 0.395D-01 0.123D+00 0.326D+00 Coeff-Com: 0.534D+00 Coeff: 0.118D-02-0.209D-01-0.307D-02 0.395D-01 0.123D+00 0.326D+00 Coeff: 0.534D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=1.29D-06 DE=-1.42D-10 OVMax= 5.08D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835164738 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835164738 IErMin= 8 ErrMin= 9.93D-08 ErrMax= 9.93D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.555D-02-0.224D-02-0.564D-02-0.112D-01 0.229D-01 Coeff-Com: 0.272D+00 0.729D+00 Coeff: 0.396D-03-0.555D-02-0.224D-02-0.564D-02-0.112D-01 0.229D-01 Coeff: 0.272D+00 0.729D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=6.48D-07 DE=-2.05D-11 OVMax= 4.18D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91835164740 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91835164740 IErMin= 9 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-04-0.285D-03-0.337D-03-0.476D-02-0.170D-01-0.358D-01 Coeff-Com: 0.546D-01 0.389D+00 0.615D+00 Coeff: 0.527D-04-0.285D-03-0.337D-03-0.476D-02-0.170D-01-0.358D-01 Coeff: 0.546D-01 0.389D+00 0.615D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=2.11D-07 DE=-1.32D-11 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -1268.91835165 A.U. after 9 cycles Convg = 0.8815D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244874591332D+02 PE=-6.272302247395D+03 EE= 2.637350477524D+03 Leave Link 502 at Wed Jul 16 05:56:00 2008, MaxMem= 1009254400 cpu: 405.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18385. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 05:56:19 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 05:56:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 05:57:33 2008, MaxMem= 1009254400 cpu: 213.1 (Enter /share/apps//g03/l716.exe) Dipole =-9.37255410D+00-4.77624235D-02 7.28309408D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049067 0.000010109 -0.000012950 2 6 0.000010194 0.000011090 0.000041751 3 6 -0.000066198 -0.000016644 -0.000001485 4 6 0.000034779 0.000010277 0.000012346 5 6 0.000015280 -0.000015902 -0.000037652 6 7 0.000020553 -0.000014457 0.000023921 7 1 -0.000018153 -0.000001286 0.000023120 8 1 -0.000007926 -0.000005359 -0.000008618 9 1 -0.000060023 -0.000005316 0.000014307 10 1 0.000018093 0.000000491 0.000002035 11 1 0.000035884 -0.000008268 -0.000024941 12 47 0.000056481 0.000012833 -0.000012236 13 47 0.000003918 0.000006424 -0.000000257 14 47 -0.000004306 0.000012257 -0.000033718 15 47 -0.000057488 0.000017390 0.000008938 16 47 0.000058415 -0.000032862 -0.000053658 17 47 0.000025955 0.000046620 0.000123191 18 47 -0.000016392 -0.000027398 -0.000064093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123191 RMS 0.000033371 Leave Link 716 at Wed Jul 16 05:57:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102027 RMS 0.000026541 Search for a local minimum. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 Trust test= 1.33D+00 RLast= 2.30D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00035 0.00076 0.00313 0.00701 Eigenvalues --- 0.00871 0.01079 0.01244 0.01549 0.01913 Eigenvalues --- 0.01937 0.01959 0.02026 0.02040 0.02079 Eigenvalues --- 0.02207 0.02302 0.02907 0.03559 0.05418 Eigenvalues --- 0.06286 0.06511 0.08064 0.08843 0.10217 Eigenvalues --- 0.11213 0.15170 0.15993 0.16053 0.16143 Eigenvalues --- 0.16450 0.17087 0.22047 0.23145 0.23581 Eigenvalues --- 0.24085 0.27879 0.34966 0.35006 0.35309 Eigenvalues --- 0.35527 0.36469 0.41645 0.42448 0.45664 Eigenvalues --- 0.47506 0.53258 0.647121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.78255664D-07. Quartic linear search produced a step of 0.49367. Iteration 1 RMS(Cart)= 0.00292451 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65400 0.00005 0.00005 0.00006 0.00011 2.65411 R2 2.57303 0.00009 0.00005 0.00007 0.00012 2.57315 R3 2.05212 0.00001 0.00001 0.00001 0.00002 2.05214 R4 2.66306 0.00000 0.00000 0.00001 0.00001 2.66307 R5 2.05221 0.00006 0.00006 0.00008 0.00014 2.05235 R6 2.65728 0.00010 0.00008 0.00010 0.00018 2.65746 R7 2.05484 0.00003 0.00003 0.00004 0.00006 2.05490 R8 2.65602 0.00006 0.00006 0.00007 0.00013 2.65615 R9 2.05268 0.00002 0.00002 0.00002 0.00004 2.05272 R10 2.57050 0.00000 -0.00001 0.00001 0.00000 2.57050 R11 2.05357 0.00004 0.00006 0.00006 0.00012 2.05369 R12 4.29836 0.00004 0.00012 0.00039 0.00051 4.29887 R13 5.61541 0.00000 0.00200 -0.00109 0.00091 5.61632 R14 4.99162 0.00002 -0.00019 0.00017 -0.00002 4.99160 R15 5.50175 0.00001 -0.00172 0.00057 -0.00115 5.50060 R16 5.40866 0.00000 -0.00124 0.00025 -0.00099 5.40767 R17 5.30336 0.00000 0.00072 -0.00030 0.00042 5.30378 R18 5.37804 0.00005 0.00007 0.00065 0.00072 5.37876 R19 5.61517 0.00001 -0.00020 0.00070 0.00050 5.61567 R20 5.17337 0.00005 -0.00046 0.00048 0.00002 5.17340 R21 5.11667 -0.00007 -0.00011 -0.00080 -0.00091 5.11576 A1 2.12989 0.00001 0.00003 0.00002 0.00004 2.12993 A2 2.12927 -0.00001 -0.00002 -0.00001 -0.00003 2.12923 A3 2.02403 0.00000 -0.00001 0.00000 -0.00001 2.02402 A4 2.07569 -0.00002 -0.00003 -0.00004 -0.00007 2.07561 A5 2.08820 0.00001 -0.00001 0.00001 0.00000 2.08821 A6 2.11929 0.00001 0.00004 0.00003 0.00007 2.11936 A7 2.07524 0.00001 0.00000 0.00003 0.00003 2.07527 A8 2.10376 -0.00002 -0.00002 -0.00004 -0.00007 2.10369 A9 2.10418 0.00000 0.00002 0.00001 0.00004 2.10422 A10 2.07675 0.00001 0.00003 0.00001 0.00004 2.07679 A11 2.13309 0.00001 0.00004 0.00000 0.00003 2.13313 A12 2.07334 -0.00002 -0.00006 -0.00001 -0.00007 2.07326 A13 2.12978 -0.00003 -0.00004 -0.00005 -0.00010 2.12968 A14 2.10490 0.00002 0.00003 0.00009 0.00011 2.10502 A15 2.04849 0.00000 0.00002 -0.00003 -0.00002 2.04847 A16 2.07902 0.00002 0.00002 0.00004 0.00006 2.07908 A17 2.09938 0.00000 0.00005 0.00010 0.00015 2.09953 A18 2.10478 -0.00002 -0.00006 -0.00014 -0.00021 2.10457 A19 1.96963 -0.00005 -0.00074 0.00063 -0.00011 1.96952 A20 3.03346 -0.00005 -0.00126 0.00080 -0.00046 3.03300 A21 2.19310 0.00006 0.00085 -0.00067 0.00018 2.19328 A22 2.11944 -0.00001 -0.00013 0.00001 -0.00012 2.11932 A23 2.26376 0.00000 0.00016 -0.00017 -0.00001 2.26375 A24 2.77593 0.00001 0.00074 -0.00098 -0.00024 2.77569 A25 1.83072 0.00001 0.00026 0.00001 0.00028 1.83100 A26 2.52844 -0.00002 -0.00015 0.00045 0.00029 2.52873 A27 2.77123 0.00001 -0.00008 -0.00054 -0.00063 2.77060 A28 2.40385 -0.00004 -0.00066 -0.00076 -0.00142 2.40243 A29 2.83849 0.00004 0.00057 0.00075 0.00132 2.83981 D1 0.00299 0.00000 0.00012 0.00014 0.00025 0.00325 D2 -3.14124 0.00000 0.00007 0.00008 0.00015 -3.14109 D3 -3.13458 0.00000 0.00019 0.00011 0.00030 -3.13429 D4 0.00436 0.00000 0.00014 0.00006 0.00020 0.00456 D5 -0.00263 0.00000 -0.00012 -0.00002 -0.00014 -0.00277 D6 -3.13915 0.00001 -0.00058 0.00056 -0.00002 -3.13916 D7 3.13517 0.00000 -0.00018 0.00000 -0.00018 3.13499 D8 -0.00134 0.00001 -0.00064 0.00059 -0.00006 -0.00140 D9 -0.00046 0.00000 -0.00001 -0.00007 -0.00008 -0.00054 D10 3.13923 0.00000 -0.00010 -0.00010 -0.00019 3.13904 D11 -3.13936 0.00000 0.00004 -0.00001 0.00003 -3.13934 D12 0.00033 0.00000 -0.00005 -0.00004 -0.00009 0.00024 D13 -0.00225 0.00000 -0.00009 -0.00011 -0.00020 -0.00245 D14 3.13608 0.00000 -0.00010 -0.00017 -0.00028 3.13580 D15 3.14124 0.00000 0.00000 -0.00008 -0.00008 3.14116 D16 -0.00361 0.00000 -0.00002 -0.00015 -0.00016 -0.00378 D17 0.00270 0.00001 0.00009 0.00023 0.00032 0.00303 D18 3.13802 0.00000 0.00012 -0.00002 0.00010 3.13812 D19 -3.13574 0.00000 0.00011 0.00029 0.00040 -3.13534 D20 -0.00043 0.00000 0.00013 0.00005 0.00018 -0.00025 D21 -0.00026 0.00000 0.00001 -0.00016 -0.00015 -0.00042 D22 3.13623 -0.00001 0.00047 -0.00075 -0.00028 3.13595 D23 -3.13577 0.00000 -0.00001 0.00007 0.00006 -3.13571 D24 0.00073 -0.00001 0.00045 -0.00051 -0.00006 0.00066 D25 0.08000 -0.00001 0.00068 0.00120 0.00188 0.08189 D26 -0.01181 0.00000 0.00111 -0.00065 0.00047 -0.01134 D27 -3.01363 0.00000 0.00128 0.00185 0.00313 -3.01050 D28 -3.05643 0.00000 0.00021 0.00179 0.00201 -3.05443 D29 3.13494 0.00000 0.00065 -0.00005 0.00059 3.13553 D30 0.13312 0.00000 0.00081 0.00244 0.00325 0.13638 D31 0.25520 0.00001 -0.00455 0.00310 -0.00145 0.25375 D32 -0.14846 -0.00001 -0.00161 -0.00213 -0.00374 -0.15220 D33 -2.83459 0.00001 -0.00388 0.00379 -0.00010 -2.83470 D34 3.04494 -0.00001 -0.00095 -0.00144 -0.00240 3.04254 D35 2.93383 0.00001 0.00246 -0.00310 -0.00065 2.93318 D36 -0.39652 -0.00002 -0.00439 -0.00554 -0.00992 -0.40644 D37 -0.16352 -0.00002 0.00281 -0.00279 0.00002 -0.16350 D38 0.13698 0.00000 0.00604 0.00134 0.00738 0.14436 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014416 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-2.713035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 05:57:55 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920345 0.414281 -0.352633 2 6 0 0.668420 0.686070 1.002088 3 6 0 1.753764 0.979856 1.851593 4 6 0 3.053530 0.990544 1.314865 5 6 0 3.229264 0.705173 -0.050170 6 7 0 2.180358 0.422364 -0.868767 7 1 0 1.588452 1.196536 2.904295 8 1 0 0.121258 0.188599 -1.052496 9 1 0 -0.352296 0.668656 1.372702 10 1 0 3.927814 1.215104 1.919138 11 1 0 4.221681 0.709337 -0.493061 12 47 0 2.520053 -0.021860 -3.073825 13 47 0 -0.015637 -0.359330 -4.586878 14 47 0 2.630645 -0.572415 -5.654883 15 47 0 5.110146 -0.370545 -4.355440 16 47 0 7.914049 -0.787463 -4.612011 17 47 0 7.097513 0.403089 -2.285953 18 47 0 7.089367 1.552527 0.165037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404494 0.000000 3 C 2.423443 1.409234 0.000000 4 C 2.768232 2.424724 1.406266 0.000000 5 C 2.346744 2.768670 2.422655 1.405575 0.000000 6 N 1.361651 2.419834 2.809473 2.419403 1.360252 7 H 3.415533 2.173804 1.087409 2.171445 3.415049 8 H 1.085947 2.183616 3.424164 3.853016 3.306237 9 H 2.158958 1.086057 2.182125 3.421493 3.854020 10 H 3.853197 3.427026 2.187784 1.086252 2.150855 11 H 3.317469 3.855085 3.414850 2.170772 1.086767 12 Ag 3.186561 4.532414 5.084327 4.535434 3.189678 13 Ag 4.404926 5.726896 6.810148 6.787675 5.678404 14 Ag 5.657964 7.053324 7.715287 7.155353 5.779566 15 Ag 5.847465 7.039067 7.184438 6.183413 4.819775 16 Ag 8.276375 9.283778 9.102236 7.868533 6.707127 17 Ag 6.472654 7.226654 6.782890 5.446539 4.478094 18 Ag 6.294475 6.532991 5.625041 4.233900 3.957868 6 7 8 9 10 6 N 0.000000 7 H 3.896882 0.000000 8 H 2.080455 4.338754 0.000000 9 H 3.391044 2.528031 2.517199 0.000000 10 H 3.384443 2.538403 4.937022 4.349315 0.000000 11 H 2.095354 4.325885 4.171043 4.940040 2.482109 12 Ag 2.274865 6.171733 3.143928 5.338427 5.333062 13 Ag 4.388370 7.817384 3.579221 6.056954 7.769035 14 Ag 4.909099 8.801982 5.296993 7.734672 7.889466 15 Ag 4.622689 8.219599 6.009250 7.983096 6.578945 16 Ag 6.953471 10.022189 8.622669 10.308711 7.909251 17 Ag 5.117343 7.610386 7.087704 8.303971 5.328147 18 Ag 5.142411 6.155512 7.203973 7.590654 3.631273 11 12 13 14 15 11 H 0.000000 12 Ag 3.176559 0.000000 13 Ag 5.988009 2.972027 0.000000 14 Ag 5.551459 2.641440 2.861617 0.000000 15 Ag 4.107735 2.910790 5.131018 2.806640 0.000000 16 Ag 5.730596 5.661038 7.941275 5.389636 2.846317 17 Ag 3.402742 4.664168 7.514815 5.679279 2.971685 18 Ag 3.060668 5.817865 8.758823 7.633286 5.296247 16 17 18 16 Ag 0.000000 17 Ag 2.737643 0.000000 18 Ag 5.382921 2.707143 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1378729 0.0747163 0.0489852 Leave Link 202 at Wed Jul 16 05:58:07 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.5402895099 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:58:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18385. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:58:34 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 05:58:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 05:58:56 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91834814731 DIIS: error= 7.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91834814731 IErMin= 1 ErrMin= 7.59D-05 ErrMax= 7.59D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=5.52D-04 OVMax= 7.96D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835194144 Delta-E= -0.000003794132 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835194144 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.106D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=8.73D-05 DE=-3.79D-06 OVMax= 2.30D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835199195 Delta-E= -0.000000050502 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835199195 IErMin= 3 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.536D+00 0.507D+00 Coeff: -0.432D-01 0.536D+00 0.507D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=7.59D-05 DE=-5.05D-08 OVMax= 1.91D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835201847 Delta-E= -0.000000026520 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835201847 IErMin= 4 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.163D+00 0.317D+00 0.536D+00 Coeff: -0.161D-01 0.163D+00 0.317D+00 0.536D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=2.29D-05 DE=-2.65D-08 OVMax= 5.75D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835202347 Delta-E= -0.000000005005 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835202347 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.185D-01 0.116D+00 0.295D+00 0.574D+00 Coeff: -0.314D-02 0.185D-01 0.116D+00 0.295D+00 0.574D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.66D-06 DE=-5.01D-09 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91835202392 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835202392 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 EMaxC= 1.00D-01 BMatC= 6.12D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.149D-01 0.289D-01 0.112D+00 0.357D+00 0.517D+00 Coeff: 0.551D-03-0.149D-01 0.289D-01 0.112D+00 0.357D+00 0.517D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=2.07D-06 DE=-4.54D-10 OVMax= 5.97D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835202401 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835202401 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 6.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-03-0.104D-01 0.434D-02 0.308D-01 0.129D+00 0.269D+00 Coeff-Com: 0.577D+00 Coeff: 0.628D-03-0.104D-01 0.434D-02 0.308D-01 0.129D+00 0.269D+00 Coeff: 0.577D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=6.88D-07 DE=-8.55D-11 OVMax= 3.13D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835202402 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835202402 IErMin= 8 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.405D-02-0.117D-02 0.242D-02 0.241D-01 0.828D-01 Coeff-Com: 0.368D+00 0.527D+00 Coeff: 0.292D-03-0.405D-02-0.117D-02 0.242D-02 0.241D-01 0.828D-01 Coeff: 0.368D+00 0.527D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.44D-07 DE=-9.55D-12 OVMax= 2.02D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91835202399 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.91835202402 IErMin= 9 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04-0.212D-03-0.764D-03-0.316D-02-0.888D-02-0.643D-02 Coeff-Com: 0.839D-01 0.282D+00 0.654D+00 Coeff: 0.328D-04-0.212D-03-0.764D-03-0.316D-02-0.888D-02-0.643D-02 Coeff: 0.839D-01 0.282D+00 0.654D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.63D-09 MaxDP=1.79D-07 DE= 3.05D-11 OVMax= 1.04D-06 SCF Done: E(RB+HF-LYP) = -1268.91835202 A.U. after 9 cycles Convg = 0.6627D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244864711849D+02 PE=-6.272290853634D+03 EE= 2.637345740916D+03 Leave Link 502 at Wed Jul 16 06:00:48 2008, MaxMem= 1009254400 cpu: 406.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18385. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:01:07 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:01:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:02:22 2008, MaxMem= 1009254400 cpu: 211.7 (Enter /share/apps//g03/l716.exe) Dipole =-9.37344265D+00-5.23214722D-02 7.28640469D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013935 0.000007492 -0.000001366 2 6 -0.000000236 0.000003016 0.000000417 3 6 -0.000010172 -0.000004934 -0.000007177 4 6 0.000002969 0.000000136 -0.000004150 5 6 0.000001688 0.000010504 0.000000825 6 7 -0.000027597 -0.000018537 0.000013161 7 1 -0.000004546 -0.000006037 0.000002967 8 1 0.000000398 -0.000004778 -0.000005664 9 1 -0.000008750 -0.000001619 -0.000001768 10 1 0.000000443 -0.000010720 0.000006592 11 1 0.000000263 -0.000009690 0.000000063 12 47 0.000041558 0.000008925 0.000022199 13 47 -0.000006609 0.000009038 0.000003624 14 47 0.000013025 0.000004828 -0.000035162 15 47 -0.000033042 0.000030200 -0.000000703 16 47 0.000044023 -0.000031904 -0.000052249 17 47 0.000010931 0.000024498 0.000089710 18 47 -0.000010414 -0.000010416 -0.000031319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089710 RMS 0.000021011 Leave Link 716 at Wed Jul 16 06:02:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056822 RMS 0.000014954 Search for a local minimum. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 Trust test= 1.39D+00 RLast= 1.47D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00034 0.00085 0.00311 0.00687 Eigenvalues --- 0.00831 0.01048 0.01273 0.01374 0.01901 Eigenvalues --- 0.01907 0.01944 0.02011 0.02033 0.02075 Eigenvalues --- 0.02207 0.02258 0.03027 0.03513 0.05269 Eigenvalues --- 0.05948 0.06442 0.08053 0.08406 0.09097 Eigenvalues --- 0.10859 0.14049 0.15991 0.16048 0.16140 Eigenvalues --- 0.16491 0.16786 0.22029 0.23066 0.23674 Eigenvalues --- 0.24125 0.27586 0.34969 0.35005 0.35304 Eigenvalues --- 0.35524 0.36706 0.41665 0.42446 0.45641 Eigenvalues --- 0.48085 0.53682 0.673581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23612598D-07. Quartic linear search produced a step of 0.61987. Iteration 1 RMS(Cart)= 0.00149008 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65411 0.00000 0.00007 0.00003 0.00009 2.65420 R2 2.57315 0.00001 0.00007 0.00003 0.00010 2.57325 R3 2.05214 0.00000 0.00001 0.00001 0.00003 2.05217 R4 2.66307 0.00000 0.00000 0.00001 0.00001 2.66308 R5 2.05235 0.00001 0.00009 0.00003 0.00012 2.05247 R6 2.65746 0.00001 0.00011 0.00004 0.00015 2.65760 R7 2.05490 0.00000 0.00004 0.00002 0.00006 2.05496 R8 2.65615 0.00000 0.00008 0.00002 0.00010 2.65626 R9 2.05272 0.00000 0.00002 0.00001 0.00003 2.05275 R10 2.57050 0.00000 0.00000 0.00000 0.00000 2.57051 R11 2.05369 0.00000 0.00008 0.00003 0.00011 2.05380 R12 4.29887 0.00002 0.00032 0.00016 0.00048 4.29935 R13 5.61632 0.00000 0.00056 0.00133 0.00189 5.61821 R14 4.99160 0.00003 -0.00001 0.00019 0.00018 4.99178 R15 5.50060 0.00002 -0.00071 -0.00059 -0.00131 5.49929 R16 5.40767 0.00001 -0.00061 -0.00093 -0.00154 5.40613 R17 5.30378 -0.00001 0.00026 0.00001 0.00027 5.30405 R18 5.37876 0.00003 0.00045 0.00032 0.00076 5.37952 R19 5.61567 0.00001 0.00031 0.00029 0.00060 5.61627 R20 5.17340 0.00005 0.00001 0.00067 0.00068 5.17408 R21 5.11576 -0.00004 -0.00056 -0.00034 -0.00090 5.11486 A1 2.12993 0.00000 0.00003 -0.00002 0.00001 2.12994 A2 2.12923 0.00000 -0.00002 0.00003 0.00001 2.12925 A3 2.02402 0.00000 -0.00001 -0.00002 -0.00002 2.02399 A4 2.07561 0.00000 -0.00005 -0.00001 -0.00006 2.07556 A5 2.08821 0.00000 0.00000 0.00000 0.00001 2.08821 A6 2.11936 0.00000 0.00004 0.00001 0.00005 2.11941 A7 2.07527 0.00001 0.00002 0.00002 0.00004 2.07531 A8 2.10369 0.00000 -0.00004 -0.00001 -0.00005 2.10364 A9 2.10422 0.00000 0.00002 -0.00001 0.00002 2.10424 A10 2.07679 0.00000 0.00002 0.00000 0.00002 2.07681 A11 2.13313 0.00000 0.00002 -0.00003 -0.00001 2.13312 A12 2.07326 0.00000 -0.00005 0.00003 -0.00001 2.07325 A13 2.12968 0.00000 -0.00006 -0.00003 -0.00008 2.12960 A14 2.10502 0.00000 0.00007 0.00004 0.00011 2.10513 A15 2.04847 0.00000 -0.00001 -0.00002 -0.00003 2.04844 A16 2.07908 0.00000 0.00003 0.00004 0.00007 2.07915 A17 2.09953 0.00000 0.00009 0.00001 0.00010 2.09963 A18 2.10457 -0.00001 -0.00013 -0.00005 -0.00018 2.10439 A19 1.96952 -0.00005 -0.00007 -0.00090 -0.00097 1.96856 A20 3.03300 -0.00005 -0.00029 -0.00127 -0.00156 3.03144 A21 2.19328 0.00006 0.00011 0.00125 0.00136 2.19464 A22 2.11932 -0.00001 -0.00007 -0.00032 -0.00040 2.11892 A23 2.26375 0.00000 -0.00001 0.00027 0.00026 2.26401 A24 2.77569 0.00001 -0.00015 0.00029 0.00014 2.77583 A25 1.83100 0.00001 0.00017 -0.00030 -0.00013 1.83087 A26 2.52873 -0.00002 0.00018 -0.00018 0.00000 2.52873 A27 2.77060 0.00001 -0.00039 0.00025 -0.00014 2.77046 A28 2.40243 -0.00003 -0.00088 -0.00021 -0.00109 2.40134 A29 2.83981 0.00003 0.00082 0.00025 0.00107 2.84088 D1 0.00325 0.00000 0.00016 -0.00009 0.00007 0.00332 D2 -3.14109 0.00000 0.00010 -0.00004 0.00006 -3.14103 D3 -3.13429 0.00000 0.00018 -0.00009 0.00010 -3.13419 D4 0.00456 0.00000 0.00012 -0.00004 0.00008 0.00465 D5 -0.00277 0.00000 -0.00009 0.00005 -0.00004 -0.00281 D6 -3.13916 0.00001 -0.00001 0.00058 0.00057 -3.13859 D7 3.13499 0.00000 -0.00011 0.00005 -0.00006 3.13493 D8 -0.00140 0.00001 -0.00003 0.00058 0.00055 -0.00085 D9 -0.00054 0.00000 -0.00005 0.00004 -0.00001 -0.00055 D10 3.13904 0.00000 -0.00012 0.00003 -0.00009 3.13894 D11 -3.13934 0.00000 0.00002 -0.00001 0.00000 -3.13933 D12 0.00024 0.00000 -0.00006 -0.00002 -0.00008 0.00016 D13 -0.00245 0.00000 -0.00012 0.00004 -0.00008 -0.00253 D14 3.13580 0.00000 -0.00017 0.00002 -0.00016 3.13565 D15 3.14116 0.00000 -0.00005 0.00005 0.00000 3.14116 D16 -0.00378 0.00000 -0.00010 0.00003 -0.00007 -0.00385 D17 0.00303 0.00000 0.00020 -0.00008 0.00012 0.00314 D18 3.13812 0.00000 0.00006 -0.00003 0.00003 3.13815 D19 -3.13534 0.00000 0.00025 -0.00006 0.00019 -3.13515 D20 -0.00025 0.00000 0.00011 -0.00001 0.00010 -0.00015 D21 -0.00042 0.00000 -0.00010 0.00004 -0.00006 -0.00047 D22 3.13595 -0.00001 -0.00017 -0.00050 -0.00067 3.13529 D23 -3.13571 0.00000 0.00004 -0.00001 0.00003 -3.13568 D24 0.00066 -0.00001 -0.00004 -0.00055 -0.00059 0.00008 D25 0.08189 -0.00001 0.00117 -0.00155 -0.00039 0.08150 D26 -0.01134 0.00000 0.00029 0.00116 0.00145 -0.00989 D27 -3.01050 -0.00001 0.00194 -0.00226 -0.00032 -3.01082 D28 -3.05443 0.00000 0.00124 -0.00101 0.00023 -3.05420 D29 3.13553 0.00000 0.00037 0.00170 0.00207 3.13760 D30 0.13638 0.00000 0.00202 -0.00172 0.00030 0.13668 D31 0.25375 0.00001 -0.00090 -0.00116 -0.00205 0.25169 D32 -0.15220 -0.00001 -0.00232 0.00174 -0.00058 -0.15278 D33 -2.83470 0.00001 -0.00006 -0.00191 -0.00197 -2.83667 D34 3.04254 -0.00001 -0.00149 0.00099 -0.00049 3.04205 D35 2.93318 0.00001 -0.00040 0.00159 0.00119 2.93437 D36 -0.40644 -0.00001 -0.00615 0.00463 -0.00153 -0.40796 D37 -0.16350 -0.00003 0.00001 0.00025 0.00027 -0.16323 D38 0.14436 -0.00001 0.00458 -0.00311 0.00147 0.14583 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005722 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.764972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:02:44 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920414 0.414112 -0.352600 2 6 0 0.667636 0.686339 1.001924 3 6 0 1.752522 0.980214 1.851992 4 6 0 3.052701 0.990550 1.316055 5 6 0 3.229303 0.704640 -0.048812 6 7 0 2.180815 0.421788 -0.867932 7 1 0 1.586545 1.197314 2.904532 8 1 0 0.121743 0.188420 -1.052958 9 1 0 -0.353382 0.669187 1.371902 10 1 0 3.926631 1.215306 1.920800 11 1 0 4.222018 0.708469 -0.491181 12 47 0 2.522023 -0.022053 -3.073093 13 47 0 -0.015010 -0.358791 -4.586027 14 47 0 2.630200 -0.572047 -5.654472 15 47 0 5.110546 -0.371240 -4.356172 16 47 0 7.914810 -0.787061 -4.615039 17 47 0 7.099405 0.402870 -2.287841 18 47 0 7.089807 1.552507 0.162523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404543 0.000000 3 C 2.423449 1.409239 0.000000 4 C 2.768274 2.424821 1.406343 0.000000 5 C 2.346841 2.768848 2.422783 1.405630 0.000000 6 N 1.361704 2.419930 2.809495 2.419396 1.360254 7 H 3.415560 2.173800 1.087438 2.171549 3.415205 8 H 1.085961 2.183681 3.424195 3.853070 3.306315 9 H 2.159057 1.086119 2.182213 3.421665 3.854259 10 H 3.853258 3.427125 2.187865 1.086271 2.150911 11 H 3.317596 3.855319 3.415072 2.170938 1.086825 12 Ag 3.186922 4.532807 5.084598 4.535594 3.189766 13 Ag 4.403896 5.725688 6.809199 6.787205 5.678272 14 Ag 5.657360 7.052858 7.715364 7.156010 5.780336 15 Ag 5.848296 7.040392 7.186380 6.185738 4.821820 16 Ag 8.278452 9.286695 9.106017 7.872603 6.710408 17 Ag 6.474968 7.229838 6.786803 5.450619 4.481295 18 Ag 6.294657 6.534456 5.627471 4.236114 3.958160 6 7 8 9 10 6 N 0.000000 7 H 3.896933 0.000000 8 H 2.080498 4.338806 0.000000 9 H 3.391197 2.528080 2.517305 0.000000 10 H 3.384460 2.538514 4.937094 4.349488 0.000000 11 H 2.095385 4.326148 4.171126 4.940334 2.482295 12 Ag 2.275116 6.172032 3.144295 5.338890 5.333193 13 Ag 4.388072 7.816324 3.577809 6.055423 7.768726 14 Ag 4.909238 8.802069 5.295715 7.733845 7.890508 15 Ag 4.623855 8.221726 6.009376 7.984224 6.581729 16 Ag 6.955632 10.026396 8.623913 10.311504 7.914053 17 Ag 5.119475 7.614690 7.089336 8.307146 5.332842 18 Ag 5.141845 6.158788 7.203613 7.592359 3.634684 11 12 13 14 15 11 H 0.000000 12 Ag 3.176463 0.000000 13 Ag 5.988257 2.973028 0.000000 14 Ag 5.552764 2.641536 2.860802 0.000000 15 Ag 4.110160 2.910098 5.130723 2.806782 0.000000 16 Ag 5.734067 5.660829 7.941430 5.390154 2.846720 17 Ag 3.405985 4.663647 7.515097 5.679653 2.972002 18 Ag 3.060056 5.814904 8.756724 7.631465 5.294986 16 17 18 16 Ag 0.000000 17 Ag 2.738004 0.000000 18 Ag 5.383243 2.706666 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1378271 0.0747325 0.0489864 Leave Link 202 at Wed Jul 16 06:02:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4633356660 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:03:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:03:22 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:03:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:03:44 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835097788 DIIS: error= 4.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835097788 IErMin= 1 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.34D-04 OVMax= 5.08D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835222817 Delta-E= -0.000001250291 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835222817 IErMin= 2 ErrMin= 9.59D-06 ErrMax= 9.59D-06 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.102D+01 Coeff: -0.244D-01 0.102D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=9.93D-05 DE=-1.25D-06 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835220727 Delta-E= 0.000000020906 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91835222817 IErMin= 2 ErrMin= 9.59D-06 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-01 0.650D+00 0.392D+00 Coeff: -0.423D-01 0.650D+00 0.392D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=6.02D-05 DE= 2.09D-08 OVMax= 1.37D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835226281 Delta-E= -0.000000055549 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835226281 IErMin= 4 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.245D+00 0.187D+00 0.586D+00 Coeff: -0.185D-01 0.245D+00 0.187D+00 0.586D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=1.05D-05 DE=-5.55D-08 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835226399 Delta-E= -0.000000001180 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835226399 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.466D-01 0.561D-01 0.380D+00 0.522D+00 Coeff: -0.463D-02 0.466D-01 0.561D-01 0.380D+00 0.522D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=5.01D-06 DE=-1.18D-09 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.91835226440 Delta-E= -0.000000000408 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835226440 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.130D-01 0.669D-02 0.142D+00 0.291D+00 0.573D+00 Coeff: 0.332D-03-0.130D-01 0.669D-02 0.142D+00 0.291D+00 0.573D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=1.58D-06 DE=-4.08D-10 OVMax= 5.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835226442 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835226442 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.158D-01-0.269D-02 0.434D-01 0.114D+00 0.344D+00 Coeff-Com: 0.516D+00 Coeff: 0.879D-03-0.158D-01-0.269D-02 0.434D-01 0.114D+00 0.344D+00 Coeff: 0.516D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=8.48D-07 DE=-1.68D-11 OVMax= 2.15D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835226444 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835226444 IErMin= 8 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 5.84D-13 BMatP= 4.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.631D-02-0.258D-02-0.425D-02 0.127D-02 0.585D-01 Coeff-Com: 0.269D+00 0.684D+00 Coeff: 0.437D-03-0.631D-02-0.258D-02-0.425D-02 0.127D-02 0.585D-01 Coeff: 0.269D+00 0.684D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=4.13D-07 DE=-1.73D-11 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.91835226445 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91835226445 IErMin= 9 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04-0.710D-03-0.488D-03-0.467D-02-0.105D-01-0.272D-01 Coeff-Com: 0.292D-01 0.352D+00 0.662D+00 Coeff: 0.747D-04-0.710D-03-0.488D-03-0.467D-02-0.105D-01-0.272D-01 Coeff: 0.292D-01 0.352D+00 0.662D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=1.28D-07 DE=-1.09D-11 OVMax= 7.34D-07 SCF Done: E(RB+HF-LYP) = -1268.91835226 A.U. after 9 cycles Convg = 0.5266D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244856231051D+02 PE=-6.272136757179D+03 EE= 2.637269446143D+03 Leave Link 502 at Wed Jul 16 06:05:37 2008, MaxMem= 1009254400 cpu: 405.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:05:56 2008, MaxMem= 1009254400 cpu: 32.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:06:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:07:10 2008, MaxMem= 1009254400 cpu: 212.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.37624121D+00-5.17734630D-02 7.28994850D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019519 0.000009319 0.000008141 2 6 -0.000006651 -0.000007887 -0.000029596 3 6 0.000031197 0.000004953 -0.000011330 4 6 -0.000023328 -0.000005873 -0.000015546 5 6 -0.000006777 0.000019241 0.000032153 6 7 -0.000060063 -0.000017131 -0.000000701 7 1 0.000005870 -0.000010475 -0.000014714 8 1 0.000007799 -0.000003898 -0.000000109 9 1 0.000033757 0.000001055 -0.000015385 10 1 -0.000016097 -0.000017687 0.000007150 11 1 -0.000031470 -0.000007199 0.000017957 12 47 0.000031312 0.000006282 0.000040230 13 47 -0.000023089 0.000010582 0.000006250 14 47 0.000024293 0.000002652 -0.000031459 15 47 -0.000003447 0.000034440 0.000002483 16 47 0.000021140 -0.000020064 -0.000029101 17 47 0.000002966 -0.000002411 0.000031587 18 47 -0.000006933 0.000004101 0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060063 RMS 0.000019957 Leave Link 716 at Wed Jul 16 06:07:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064390 RMS 0.000016843 Search for a local minimum. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 Trust test= 1.36D+00 RLast= 6.42D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00036 0.00085 0.00310 0.00684 Eigenvalues --- 0.00766 0.00957 0.01214 0.01309 0.01831 Eigenvalues --- 0.01915 0.01943 0.02008 0.02032 0.02075 Eigenvalues --- 0.02207 0.02224 0.02990 0.03494 0.05109 Eigenvalues --- 0.05597 0.06476 0.07549 0.08162 0.08905 Eigenvalues --- 0.10810 0.13555 0.15994 0.16049 0.16140 Eigenvalues --- 0.16561 0.16610 0.22037 0.23141 0.23677 Eigenvalues --- 0.24280 0.27668 0.34977 0.35008 0.35312 Eigenvalues --- 0.35518 0.37071 0.41662 0.42454 0.45635 Eigenvalues --- 0.48474 0.54432 0.824161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71912070D-07. Quartic linear search produced a step of 0.57637. Iteration 1 RMS(Cart)= 0.00218813 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65420 -0.00004 0.00005 -0.00003 0.00003 2.65423 R2 2.57325 -0.00005 0.00006 -0.00003 0.00003 2.57327 R3 2.05217 -0.00001 0.00002 -0.00001 0.00001 2.05218 R4 2.66308 -0.00001 0.00001 0.00000 0.00001 2.66308 R5 2.05247 -0.00004 0.00007 -0.00004 0.00003 2.05250 R6 2.65760 -0.00006 0.00008 -0.00004 0.00005 2.65765 R7 2.05496 -0.00002 0.00003 -0.00002 0.00002 2.05498 R8 2.65626 -0.00004 0.00006 -0.00002 0.00004 2.65630 R9 2.05275 -0.00001 0.00002 -0.00002 0.00000 2.05275 R10 2.57051 0.00000 0.00000 0.00000 0.00000 2.57051 R11 2.05380 -0.00003 0.00006 -0.00004 0.00003 2.05383 R12 4.29935 -0.00001 0.00027 0.00007 0.00035 4.29969 R13 5.61821 0.00000 0.00109 -0.00100 0.00009 5.61830 R14 4.99178 0.00002 0.00011 0.00019 0.00029 4.99207 R15 5.49929 0.00001 -0.00075 0.00033 -0.00043 5.49886 R16 5.40613 0.00002 -0.00089 0.00105 0.00016 5.40630 R17 5.30405 0.00000 0.00015 -0.00038 -0.00022 5.30383 R18 5.37952 0.00001 0.00044 0.00032 0.00076 5.38028 R19 5.61627 0.00000 0.00034 -0.00010 0.00024 5.61651 R20 5.17408 0.00003 0.00039 0.00021 0.00060 5.17468 R21 5.11486 0.00000 -0.00052 -0.00016 -0.00068 5.11418 A1 2.12994 -0.00001 0.00001 -0.00002 -0.00001 2.12992 A2 2.12925 0.00001 0.00001 0.00001 0.00002 2.12927 A3 2.02399 0.00000 -0.00001 0.00001 0.00000 2.02399 A4 2.07556 0.00001 -0.00003 0.00001 -0.00002 2.07554 A5 2.08821 0.00000 0.00000 0.00001 0.00001 2.08822 A6 2.11941 -0.00001 0.00003 -0.00002 0.00001 2.11942 A7 2.07531 0.00000 0.00002 0.00001 0.00003 2.07534 A8 2.10364 0.00001 -0.00003 0.00001 -0.00002 2.10362 A9 2.10424 -0.00001 0.00001 -0.00001 0.00000 2.10423 A10 2.07681 -0.00001 0.00001 -0.00002 -0.00001 2.07680 A11 2.13312 -0.00001 0.00000 -0.00005 -0.00006 2.13306 A12 2.07325 0.00001 -0.00001 0.00007 0.00006 2.07332 A13 2.12960 0.00002 -0.00005 0.00001 -0.00004 2.12956 A14 2.10513 -0.00001 0.00007 0.00004 0.00010 2.10523 A15 2.04844 -0.00001 -0.00002 -0.00005 -0.00007 2.04837 A16 2.07915 -0.00001 0.00004 0.00001 0.00005 2.07920 A17 2.09963 0.00000 0.00006 -0.00003 0.00003 2.09966 A18 2.10439 0.00000 -0.00010 0.00002 -0.00008 2.10431 A19 1.96856 -0.00004 -0.00056 0.00029 -0.00027 1.96829 A20 3.03144 -0.00004 -0.00090 0.00065 -0.00025 3.03119 A21 2.19464 0.00004 0.00079 -0.00049 0.00030 2.19494 A22 2.11892 0.00000 -0.00023 0.00018 -0.00005 2.11888 A23 2.26401 0.00000 0.00015 -0.00031 -0.00016 2.26385 A24 2.77583 0.00001 0.00008 -0.00101 -0.00093 2.77490 A25 1.83087 0.00001 -0.00007 -0.00007 -0.00014 1.83074 A26 2.52873 -0.00001 0.00000 0.00036 0.00035 2.52909 A27 2.77046 0.00001 -0.00008 -0.00040 -0.00048 2.76998 A28 2.40134 -0.00002 -0.00063 -0.00048 -0.00111 2.40023 A29 2.84088 0.00002 0.00062 0.00042 0.00104 2.84191 D1 0.00332 0.00000 0.00004 0.00002 0.00006 0.00338 D2 -3.14103 0.00000 0.00003 -0.00003 0.00000 -3.14103 D3 -3.13419 0.00000 0.00006 0.00003 0.00009 -3.13410 D4 0.00465 0.00000 0.00005 -0.00002 0.00003 0.00467 D5 -0.00281 0.00000 -0.00002 0.00001 -0.00002 -0.00283 D6 -3.13859 0.00001 0.00033 0.00034 0.00067 -3.13792 D7 3.13493 0.00000 -0.00004 0.00000 -0.00004 3.13489 D8 -0.00085 0.00001 0.00032 0.00033 0.00064 -0.00021 D9 -0.00055 0.00000 0.00000 -0.00003 -0.00004 -0.00059 D10 3.13894 0.00000 -0.00005 0.00001 -0.00005 3.13890 D11 -3.13933 0.00000 0.00000 0.00002 0.00002 -3.13932 D12 0.00016 0.00000 -0.00005 0.00006 0.00001 0.00017 D13 -0.00253 0.00000 -0.00005 0.00003 -0.00002 -0.00255 D14 3.13565 0.00001 -0.00009 0.00002 -0.00007 3.13558 D15 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D16 -0.00385 0.00000 -0.00004 -0.00002 -0.00006 -0.00391 D17 0.00314 -0.00001 0.00007 0.00000 0.00006 0.00321 D18 3.13815 0.00000 0.00002 -0.00005 -0.00003 3.13812 D19 -3.13515 -0.00001 0.00011 0.00000 0.00011 -3.13504 D20 -0.00015 0.00000 0.00006 -0.00004 0.00002 -0.00013 D21 -0.00047 0.00000 -0.00003 -0.00001 -0.00005 -0.00052 D22 3.13529 0.00000 -0.00038 -0.00035 -0.00073 3.13456 D23 -3.13568 0.00000 0.00001 0.00003 0.00004 -3.13564 D24 0.00008 -0.00001 -0.00034 -0.00030 -0.00064 -0.00056 D25 0.08150 0.00000 -0.00022 0.00055 0.00033 0.08183 D26 -0.00989 0.00000 0.00084 0.00212 0.00296 -0.00693 D27 -3.01082 -0.00001 -0.00018 0.00090 0.00071 -3.01010 D28 -3.05420 0.00000 0.00013 0.00089 0.00102 -3.05318 D29 3.13760 0.00000 0.00119 0.00246 0.00365 3.14125 D30 0.13668 0.00000 0.00017 0.00123 0.00140 0.13808 D31 0.25169 0.00001 -0.00118 0.00426 0.00307 0.25477 D32 -0.15278 -0.00001 -0.00033 -0.00100 -0.00133 -0.15411 D33 -2.83667 0.00001 -0.00114 0.00463 0.00349 -2.83317 D34 3.04205 -0.00001 -0.00029 -0.00063 -0.00091 3.04113 D35 2.93437 0.00001 0.00068 -0.00366 -0.00298 2.93139 D36 -0.40796 -0.00001 -0.00088 -0.00387 -0.00475 -0.41272 D37 -0.16323 -0.00003 0.00015 -0.00306 -0.00290 -0.16614 D38 0.14583 -0.00001 0.00085 -0.00041 0.00043 0.14626 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-1.230343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:07:32 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920598 0.413304 -0.352392 2 6 0 0.667618 0.685518 1.002111 3 6 0 1.752370 0.979663 1.852263 4 6 0 3.052633 0.990232 1.316470 5 6 0 3.229452 0.704248 -0.048376 6 7 0 2.181076 0.421188 -0.867568 7 1 0 1.586227 1.196800 2.904778 8 1 0 0.122054 0.187484 -1.052859 9 1 0 -0.353452 0.668201 1.371989 10 1 0 3.926402 1.215272 1.921342 11 1 0 4.222181 0.708250 -0.490745 12 47 0 2.522619 -0.021388 -3.073120 13 47 0 -0.014676 -0.356023 -4.586174 14 47 0 2.630425 -0.569104 -5.655156 15 47 0 5.110654 -0.371749 -4.356353 16 47 0 7.914722 -0.792966 -4.613021 17 47 0 7.099813 0.402977 -2.288359 18 47 0 7.088011 1.558616 0.158772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404556 0.000000 3 C 2.423450 1.409243 0.000000 4 C 2.768307 2.424865 1.406367 0.000000 5 C 2.346887 2.768910 2.422818 1.405652 0.000000 6 N 1.361717 2.419943 2.809477 2.419390 1.360254 7 H 3.415565 2.173797 1.087447 2.171575 3.415247 8 H 1.085966 2.183708 3.424209 3.853106 3.306350 9 H 2.159089 1.086137 2.182237 3.421725 3.854339 10 H 3.853294 3.427141 2.187852 1.086271 2.150970 11 H 3.317618 3.855393 3.415160 2.171033 1.086839 12 Ag 3.187129 4.533018 5.084760 4.535724 3.189865 13 Ag 4.403580 5.725318 6.808816 6.786899 5.678041 14 Ag 5.657556 7.053077 7.715633 7.156351 5.780679 15 Ag 5.848469 7.040705 7.186884 6.186386 4.822381 16 Ag 8.278032 9.286342 9.105860 7.872647 6.710395 17 Ag 6.475398 7.230502 6.787670 5.451544 4.481963 18 Ag 6.293648 6.534138 5.627802 4.236460 3.957440 6 7 8 9 10 6 N 0.000000 7 H 3.896924 0.000000 8 H 2.080510 4.338826 0.000000 9 H 3.391233 2.528085 2.517356 0.000000 10 H 3.384487 2.538485 4.937133 4.349508 0.000000 11 H 2.095355 4.326259 4.171117 4.940425 2.482483 12 Ag 2.275299 6.172202 3.144487 5.339130 5.333347 13 Ag 4.387872 7.815914 3.577487 6.055040 7.768451 14 Ag 4.909541 8.802343 5.295799 7.734030 7.890937 15 Ag 4.624154 8.222284 6.009322 7.984476 6.582594 16 Ag 6.955378 10.026281 8.623324 10.311064 7.914393 17 Ag 5.119859 7.615672 7.089572 8.307807 5.334037 18 Ag 5.140537 6.159633 7.202264 7.592107 3.635974 11 12 13 14 15 11 H 0.000000 12 Ag 3.176404 0.000000 13 Ag 5.988003 2.973076 0.000000 14 Ag 5.553059 2.641690 2.860889 0.000000 15 Ag 4.110804 2.909874 5.130504 2.806666 0.000000 16 Ag 5.734253 5.660512 7.941473 5.390728 2.847121 17 Ag 3.406666 4.663330 7.514785 5.679410 2.972130 18 Ag 3.059080 5.812430 8.753771 7.628828 5.293638 16 17 18 16 Ag 0.000000 17 Ag 2.738322 0.000000 18 Ag 5.383623 2.706306 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377913 0.0747487 0.0490015 Leave Link 202 at Wed Jul 16 06:07:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4814188006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:07:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18381. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:08:10 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:08:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:08:32 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835105204 DIIS: error= 2.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835105204 IErMin= 1 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=3.37D-04 OVMax= 5.34D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835240607 Delta-E= -0.000001354034 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835240607 IErMin= 2 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-01 0.104D+01 Coeff: -0.413D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=8.63D-05 DE=-1.35D-06 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835241404 Delta-E= -0.000000007971 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835241404 IErMin= 2 ErrMin= 3.61D-06 ErrMax= 7.85D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01 0.623D+00 0.416D+00 Coeff: -0.394D-01 0.623D+00 0.416D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=6.46D-05 DE=-7.97D-09 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.91835243536 Delta-E= -0.000000021319 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835243536 IErMin= 4 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.205D+00 0.234D+00 0.578D+00 Coeff: -0.162D-01 0.205D+00 0.234D+00 0.578D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.09D-05 DE=-2.13D-08 OVMax= 2.04D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835243660 Delta-E= -0.000000001236 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835243660 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.298D-01 0.844D-01 0.360D+00 0.530D+00 Coeff: -0.394D-02 0.298D-01 0.844D-01 0.360D+00 0.530D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=5.25D-06 DE=-1.24D-09 OVMax= 8.86D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835243689 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835243689 IErMin= 6 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.202D-01 0.126D-01 0.129D+00 0.320D+00 0.558D+00 Coeff: 0.574D-03-0.202D-01 0.126D-01 0.129D+00 0.320D+00 0.558D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=1.93D-06 DE=-2.98D-10 OVMax= 4.23D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835243692 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835243692 IErMin= 7 ErrMin= 5.51D-08 ErrMax= 5.51D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-03-0.142D-01 0.104D-02 0.494D-01 0.145D+00 0.298D+00 Coeff-Com: 0.521D+00 Coeff: 0.633D-03-0.142D-01 0.104D-02 0.494D-01 0.145D+00 0.298D+00 Coeff: 0.521D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=7.08D-07 DE=-2.96D-11 OVMax= 1.89D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835243694 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835243694 IErMin= 8 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.538D-02-0.140D-02 0.952D-02 0.373D-01 0.872D-01 Coeff-Com: 0.295D+00 0.577D+00 Coeff: 0.295D-03-0.538D-02-0.140D-02 0.952D-02 0.373D-01 0.872D-01 Coeff: 0.295D+00 0.577D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=2.30D-07 DE=-1.23D-11 OVMax= 8.83D-07 SCF Done: E(RB+HF-LYP) = -1268.91835244 A.U. after 8 cycles Convg = 0.7216D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244853699502D+02 PE=-6.272173475866D+03 EE= 2.637288334679D+03 Leave Link 502 at Wed Jul 16 06:10:17 2008, MaxMem= 1009254400 cpu: 377.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18381. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:10:36 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:10:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:11:51 2008, MaxMem= 1009254400 cpu: 211.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.37616247D+00-5.49538939D-02 7.29249112D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034106 0.000008040 0.000012942 2 6 -0.000008718 -0.000008697 -0.000038080 3 6 0.000043160 0.000004136 -0.000012165 4 6 -0.000037557 -0.000010104 -0.000020503 5 6 -0.000015303 0.000018661 0.000041868 6 7 -0.000069344 -0.000014820 -0.000019618 7 1 0.000008625 -0.000010735 -0.000020038 8 1 0.000009877 -0.000001298 0.000001339 9 1 0.000045412 0.000001097 -0.000019118 10 1 -0.000015794 -0.000018252 0.000003608 11 1 -0.000035457 -0.000000788 0.000029667 12 47 0.000018625 0.000001761 0.000046129 13 47 -0.000019302 0.000011089 0.000003956 14 47 0.000016823 0.000003344 -0.000018200 15 47 0.000027587 0.000033321 0.000004734 16 47 -0.000001483 -0.000008352 -0.000008884 17 47 -0.000000219 -0.000021042 -0.000014095 18 47 -0.000001039 0.000012638 0.000026458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069344 RMS 0.000022658 Leave Link 716 at Wed Jul 16 06:12:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087207 RMS 0.000020401 Search for a local minimum. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 Trust test= 1.40D+00 RLast= 9.88D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00035 0.00087 0.00313 0.00539 Eigenvalues --- 0.00705 0.00952 0.01159 0.01298 0.01790 Eigenvalues --- 0.01922 0.01951 0.02010 0.02031 0.02073 Eigenvalues --- 0.02165 0.02238 0.02795 0.03463 0.04991 Eigenvalues --- 0.05553 0.06649 0.07340 0.08218 0.08851 Eigenvalues --- 0.10829 0.13497 0.15998 0.16057 0.16141 Eigenvalues --- 0.16461 0.16731 0.22049 0.23129 0.23599 Eigenvalues --- 0.24297 0.27775 0.34974 0.35006 0.35313 Eigenvalues --- 0.35518 0.37006 0.41676 0.42460 0.45635 Eigenvalues --- 0.48431 0.54469 0.819161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63928753D-07. Quartic linear search produced a step of 0.65642. Iteration 1 RMS(Cart)= 0.00172680 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 -0.00005 0.00002 -0.00002 0.00000 2.65422 R2 2.57327 -0.00007 0.00002 -0.00002 -0.00001 2.57327 R3 2.05218 -0.00001 0.00001 0.00000 0.00000 2.05218 R4 2.66308 -0.00001 0.00000 -0.00002 -0.00001 2.66307 R5 2.05250 -0.00005 0.00002 -0.00002 0.00000 2.05250 R6 2.65765 -0.00009 0.00003 -0.00003 0.00000 2.65765 R7 2.05498 -0.00002 0.00001 -0.00001 0.00000 2.05498 R8 2.65630 -0.00006 0.00003 -0.00003 0.00000 2.65630 R9 2.05275 -0.00001 0.00000 -0.00001 -0.00001 2.05275 R10 2.57051 0.00000 0.00000 -0.00001 -0.00001 2.57050 R11 2.05383 -0.00004 0.00002 -0.00001 0.00001 2.05383 R12 4.29969 -0.00003 0.00023 -0.00009 0.00014 4.29983 R13 5.61830 0.00000 0.00006 0.00138 0.00144 5.61974 R14 4.99207 0.00001 0.00019 0.00015 0.00034 4.99241 R15 5.49886 0.00002 -0.00028 -0.00076 -0.00103 5.49783 R16 5.40630 0.00002 0.00011 -0.00068 -0.00058 5.40572 R17 5.30383 0.00000 -0.00014 0.00011 -0.00004 5.30379 R18 5.38028 0.00000 0.00050 0.00006 0.00056 5.38084 R19 5.61651 -0.00001 0.00016 -0.00032 -0.00016 5.61635 R20 5.17468 0.00001 0.00039 0.00039 0.00079 5.17546 R21 5.11418 0.00002 -0.00045 0.00009 -0.00036 5.11382 A1 2.12992 -0.00001 -0.00001 -0.00001 -0.00002 2.12990 A2 2.12927 0.00001 0.00001 0.00003 0.00004 2.12931 A3 2.02399 0.00000 0.00000 -0.00002 -0.00002 2.02396 A4 2.07554 0.00002 -0.00001 0.00001 0.00000 2.07554 A5 2.08822 0.00000 0.00001 0.00000 0.00001 2.08823 A6 2.11942 -0.00001 0.00001 -0.00001 -0.00001 2.11942 A7 2.07534 -0.00001 0.00002 0.00000 0.00002 2.07535 A8 2.10362 0.00001 -0.00001 0.00001 0.00000 2.10361 A9 2.10423 -0.00001 0.00000 -0.00001 -0.00001 2.10422 A10 2.07680 -0.00001 0.00000 0.00000 -0.00001 2.07680 A11 2.13306 0.00000 -0.00004 -0.00004 -0.00008 2.13299 A12 2.07332 0.00001 0.00004 0.00004 0.00008 2.07340 A13 2.12956 0.00002 -0.00002 0.00000 -0.00002 2.12954 A14 2.10523 -0.00002 0.00007 0.00000 0.00007 2.10530 A15 2.04837 0.00000 -0.00004 0.00000 -0.00005 2.04832 A16 2.07920 -0.00002 0.00003 0.00000 0.00003 2.07923 A17 2.09966 0.00000 0.00002 -0.00005 -0.00003 2.09964 A18 2.10431 0.00002 -0.00006 0.00004 -0.00001 2.10429 A19 1.96829 -0.00004 -0.00018 -0.00108 -0.00126 1.96702 A20 3.03119 -0.00004 -0.00016 -0.00141 -0.00157 3.02962 A21 2.19494 0.00004 0.00020 0.00134 0.00154 2.19647 A22 2.11888 0.00000 -0.00003 -0.00022 -0.00025 2.11863 A23 2.26385 0.00000 -0.00010 0.00021 0.00011 2.26396 A24 2.77490 0.00002 -0.00061 0.00026 -0.00035 2.77455 A25 1.83074 0.00002 -0.00009 -0.00023 -0.00031 1.83042 A26 2.52909 -0.00002 0.00023 -0.00029 -0.00005 2.52903 A27 2.76998 0.00001 -0.00031 0.00038 0.00007 2.77004 A28 2.40023 0.00000 -0.00073 -0.00014 -0.00087 2.39936 A29 2.84191 0.00000 0.00068 0.00014 0.00082 2.84273 D1 0.00338 0.00000 0.00004 -0.00010 -0.00007 0.00331 D2 -3.14103 0.00000 0.00000 -0.00003 -0.00003 -3.14106 D3 -3.13410 0.00000 0.00006 -0.00016 -0.00010 -3.13421 D4 0.00467 0.00000 0.00002 -0.00009 -0.00007 0.00460 D5 -0.00283 0.00000 -0.00001 0.00007 0.00006 -0.00277 D6 -3.13792 0.00000 0.00044 0.00033 0.00076 -3.13716 D7 3.13489 0.00000 -0.00003 0.00012 0.00010 3.13498 D8 -0.00021 0.00000 0.00042 0.00038 0.00080 0.00059 D9 -0.00059 0.00000 -0.00003 0.00004 0.00002 -0.00057 D10 3.13890 0.00000 -0.00003 0.00006 0.00003 3.13893 D11 -3.13932 0.00000 0.00001 -0.00003 -0.00002 -3.13933 D12 0.00017 0.00000 0.00001 -0.00001 0.00000 0.00017 D13 -0.00255 0.00000 -0.00001 0.00004 0.00003 -0.00252 D14 3.13558 0.00001 -0.00005 0.00006 0.00001 3.13559 D15 3.14115 0.00000 -0.00001 0.00003 0.00002 3.14116 D16 -0.00391 0.00000 -0.00004 0.00004 0.00000 -0.00391 D17 0.00321 -0.00001 0.00004 -0.00008 -0.00004 0.00317 D18 3.13812 0.00000 -0.00002 -0.00009 -0.00011 3.13801 D19 -3.13504 -0.00001 0.00007 -0.00009 -0.00002 -3.13506 D20 -0.00013 0.00000 0.00001 -0.00011 -0.00009 -0.00022 D21 -0.00052 0.00000 -0.00003 0.00002 -0.00001 -0.00053 D22 3.13456 0.00000 -0.00048 -0.00023 -0.00071 3.13384 D23 -3.13564 0.00000 0.00003 0.00004 0.00006 -3.13558 D24 -0.00056 0.00000 -0.00042 -0.00022 -0.00064 -0.00120 D25 0.08183 0.00000 0.00022 -0.00105 -0.00083 0.08099 D26 -0.00693 0.00000 0.00194 0.00123 0.00317 -0.00376 D27 -3.01010 0.00000 0.00047 -0.00191 -0.00144 -3.01154 D28 -3.05318 0.00000 0.00067 -0.00079 -0.00012 -3.05330 D29 3.14125 0.00000 0.00239 0.00149 0.00388 -3.13805 D30 0.13808 0.00000 0.00092 -0.00165 -0.00073 0.13735 D31 0.25477 0.00001 0.00202 -0.00023 0.00179 0.25656 D32 -0.15411 -0.00001 -0.00088 0.00187 0.00100 -0.15311 D33 -2.83317 0.00001 0.00229 -0.00113 0.00116 -2.83202 D34 3.04113 -0.00001 -0.00060 0.00096 0.00036 3.04150 D35 2.93139 0.00001 -0.00195 0.00125 -0.00071 2.93068 D36 -0.41272 -0.00001 -0.00312 0.00521 0.00209 -0.41063 D37 -0.16614 -0.00002 -0.00191 0.00007 -0.00184 -0.16798 D38 0.14626 -0.00001 0.00028 -0.00358 -0.00330 0.14297 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006271 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-1.141881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:12:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920806 0.413165 -0.352564 2 6 0 0.666828 0.686104 1.001606 3 6 0 1.750999 0.980226 1.852496 4 6 0 3.051708 0.990075 1.317768 5 6 0 3.229531 0.703450 -0.046813 6 7 0 2.181705 0.420409 -0.866708 7 1 0 1.584084 1.197886 2.904781 8 1 0 0.122784 0.187228 -1.053592 9 1 0 -0.354540 0.669320 1.370677 10 1 0 3.925010 1.215062 1.923324 11 1 0 4.222586 0.706972 -0.488464 12 47 0 2.524735 -0.021879 -3.072163 13 47 0 -0.014146 -0.356327 -4.584092 14 47 0 2.630034 -0.568622 -5.654692 15 47 0 5.111179 -0.370804 -4.357753 16 47 0 7.915298 -0.792521 -4.616340 17 47 0 7.101360 0.402193 -2.290216 18 47 0 7.088764 1.558586 0.156344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404555 0.000000 3 C 2.423442 1.409237 0.000000 4 C 2.768316 2.424872 1.406369 0.000000 5 C 2.346905 2.768922 2.422815 1.405651 0.000000 6 N 1.361714 2.419926 2.809444 2.419372 1.360250 7 H 3.415556 2.173789 1.087447 2.171570 3.415241 8 H 1.085968 2.183735 3.424220 3.853116 3.306353 9 H 2.159093 1.086135 2.182226 3.421726 3.854349 10 H 3.853304 3.427114 2.187804 1.086267 2.151018 11 H 3.317611 3.855406 3.415187 2.171078 1.086842 12 Ag 3.187173 4.533062 5.084796 4.535774 3.189919 13 Ag 4.401373 5.722798 6.806746 6.785589 5.677277 14 Ag 5.656671 7.052291 7.715536 7.156993 5.781511 15 Ag 5.849391 7.042161 7.189108 6.189099 4.824814 16 Ag 8.279878 9.289131 9.109722 7.876915 6.713785 17 Ag 6.477181 7.233249 6.791358 5.455533 4.484938 18 Ag 6.294020 6.535820 5.630556 4.239096 3.958056 6 7 8 9 10 6 N 0.000000 7 H 3.896890 0.000000 8 H 2.080494 4.338842 0.000000 9 H 3.391222 2.528067 2.517406 0.000000 10 H 3.384504 2.538403 4.937145 4.349461 0.000000 11 H 2.095323 4.326292 4.171076 4.940436 2.482626 12 Ag 2.275373 6.172238 3.144475 5.339177 5.333450 13 Ag 4.386801 7.813652 3.574722 6.052033 7.767412 14 Ag 4.909579 8.802224 5.294122 7.732787 7.892073 15 Ag 4.625498 8.224694 6.009406 7.985665 6.585886 16 Ag 6.957371 10.030615 8.624172 10.313659 7.919595 17 Ag 5.121495 7.619807 7.090555 8.310472 5.338902 18 Ag 5.140166 6.163239 7.202044 7.593957 3.639995 11 12 13 14 15 11 H 0.000000 12 Ag 3.176385 0.000000 13 Ag 5.987877 2.973836 0.000000 14 Ag 5.554572 2.641869 2.860583 0.000000 15 Ag 4.113708 2.909326 5.130340 2.806646 0.000000 16 Ag 5.737940 5.660082 7.941497 5.390948 2.847419 17 Ag 3.409771 4.662271 7.514496 5.679343 2.972046 18 Ag 3.058758 5.809603 8.751569 7.627151 5.292491 16 17 18 16 Ag 0.000000 17 Ag 2.738738 0.000000 18 Ag 5.384178 2.706115 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377432 0.0747705 0.0490042 Leave Link 202 at Wed Jul 16 06:12:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4321121504 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:12:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18379. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:12:50 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:13:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:13:12 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835053254 DIIS: error= 5.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835053254 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 8.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.37D-04 OVMax= 3.51D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835255174 Delta-E= -0.000002019193 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835255174 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 8.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=8.87D-05 DE=-2.02D-06 OVMax= 1.21D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835253501 Delta-E= 0.000000016727 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91835255174 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.671D+00 0.377D+00 Coeff: -0.481D-01 0.671D+00 0.377D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.73D-05 DE= 1.67D-08 OVMax= 7.08D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835259198 Delta-E= -0.000000056966 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835259198 IErMin= 4 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.224D+00 0.167D+00 0.627D+00 Coeff: -0.179D-01 0.224D+00 0.167D+00 0.627D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=1.37D-05 DE=-5.70D-08 OVMax= 2.58D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835259275 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835259275 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.381D-01 0.500D-01 0.435D+00 0.481D+00 Coeff: -0.402D-02 0.381D-01 0.500D-01 0.435D+00 0.481D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=6.59D-06 DE=-7.75D-10 OVMax= 6.67D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835259330 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835259330 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.815D-02 0.913D-02 0.163D+00 0.243D+00 0.592D+00 Coeff: 0.102D-03-0.815D-02 0.913D-02 0.163D+00 0.243D+00 0.592D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=1.52D-06 DE=-5.53D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835259335 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835259335 IErMin= 7 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-03-0.107D-01-0.940D-03 0.404D-01 0.788D-01 0.354D+00 Coeff-Com: 0.538D+00 Coeff: 0.630D-03-0.107D-01-0.940D-03 0.404D-01 0.788D-01 0.354D+00 Coeff: 0.538D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=7.81D-07 DE=-4.55D-11 OVMax= 1.71D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835259340 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835259340 IErMin= 8 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 5.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.468D-02-0.174D-02 0.429D-03 0.988D-02 0.105D+00 Coeff-Com: 0.272D+00 0.619D+00 Coeff: 0.323D-03-0.468D-02-0.174D-02 0.429D-03 0.988D-02 0.105D+00 Coeff: 0.272D+00 0.619D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=2.42D-07 DE=-4.68D-11 OVMax= 1.29D-06 SCF Done: E(RB+HF-LYP) = -1268.91835259 A.U. after 8 cycles Convg = 0.9041D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244853972583D+02 PE=-6.272075166064D+03 EE= 2.637239304061D+03 Leave Link 502 at Wed Jul 16 06:14:58 2008, MaxMem= 1009254400 cpu: 377.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18379. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:15:17 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:15:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:16:31 2008, MaxMem= 1009254400 cpu: 212.0 (Enter /share/apps//g03/l716.exe) Dipole =-9.37837945D+00-5.40559834D-02 7.29532967D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037881 0.000003952 0.000011889 2 6 -0.000009579 -0.000012402 -0.000036089 3 6 0.000042219 0.000004402 -0.000007692 4 6 -0.000036888 -0.000011377 -0.000017075 5 6 -0.000013213 0.000019072 0.000039648 6 7 -0.000061813 -0.000012046 -0.000030472 7 1 0.000008264 -0.000009791 -0.000020071 8 1 0.000008029 0.000003004 0.000001857 9 1 0.000044386 0.000000934 -0.000019674 10 1 -0.000015064 -0.000016650 0.000001669 11 1 -0.000033341 0.000000332 0.000029639 12 47 0.000010315 0.000000971 0.000036740 13 47 -0.000022269 0.000009209 0.000000426 14 47 0.000009923 0.000008004 -0.000004916 15 47 0.000052216 0.000024429 0.000009920 16 47 -0.000020766 0.000005832 0.000016543 17 47 -0.000000520 -0.000032920 -0.000052012 18 47 0.000000221 0.000015044 0.000039670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061813 RMS 0.000024061 Leave Link 716 at Wed Jul 16 06:16:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084012 RMS 0.000019133 Search for a local minimum. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 Trust test= 1.37D+00 RLast= 8.26D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00010 0.00036 0.00077 0.00310 0.00470 Eigenvalues --- 0.00708 0.00997 0.01129 0.01305 0.01710 Eigenvalues --- 0.01921 0.01958 0.02013 0.02032 0.02068 Eigenvalues --- 0.02125 0.02242 0.02708 0.03483 0.04993 Eigenvalues --- 0.05590 0.06749 0.07681 0.08446 0.08957 Eigenvalues --- 0.11015 0.13225 0.16000 0.16060 0.16141 Eigenvalues --- 0.16318 0.16850 0.22057 0.23175 0.23566 Eigenvalues --- 0.24150 0.27687 0.34971 0.35007 0.35314 Eigenvalues --- 0.35508 0.36602 0.41638 0.42452 0.45638 Eigenvalues --- 0.47713 0.53983 0.670601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42977532D-07. Quartic linear search produced a step of 0.53389. Iteration 1 RMS(Cart)= 0.00205991 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65422 -0.00005 0.00000 -0.00006 -0.00006 2.65417 R2 2.57327 -0.00007 0.00000 -0.00007 -0.00007 2.57319 R3 2.05218 -0.00001 0.00000 -0.00002 -0.00001 2.05217 R4 2.66307 -0.00001 -0.00001 -0.00001 -0.00001 2.66306 R5 2.05250 -0.00005 0.00000 -0.00008 -0.00008 2.05242 R6 2.65765 -0.00008 0.00000 -0.00009 -0.00009 2.65756 R7 2.05498 -0.00002 0.00000 -0.00004 -0.00004 2.05494 R8 2.65630 -0.00006 0.00000 -0.00006 -0.00006 2.65624 R9 2.05275 -0.00001 0.00000 -0.00003 -0.00004 2.05271 R10 2.57050 0.00000 0.00000 0.00000 -0.00001 2.57049 R11 2.05383 -0.00004 0.00000 -0.00007 -0.00006 2.05377 R12 4.29983 -0.00004 0.00007 -0.00017 -0.00009 4.29974 R13 5.61974 0.00001 0.00077 -0.00088 -0.00011 5.61963 R14 4.99241 -0.00001 0.00018 0.00006 0.00024 4.99265 R15 5.49783 0.00002 -0.00055 0.00026 -0.00029 5.49754 R16 5.40572 0.00002 -0.00031 0.00108 0.00077 5.40649 R17 5.30379 0.00001 -0.00002 -0.00020 -0.00022 5.30357 R18 5.38084 -0.00002 0.00030 -0.00010 0.00020 5.38104 R19 5.61635 -0.00001 -0.00009 -0.00061 -0.00070 5.61565 R20 5.17546 -0.00002 0.00042 -0.00020 0.00022 5.17569 R21 5.11382 0.00004 -0.00019 0.00027 0.00008 5.11390 A1 2.12990 -0.00001 -0.00001 -0.00002 -0.00003 2.12988 A2 2.12931 0.00000 0.00002 0.00001 0.00003 2.12934 A3 2.02396 0.00000 -0.00001 0.00001 0.00000 2.02396 A4 2.07554 0.00002 0.00000 0.00004 0.00003 2.07557 A5 2.08823 -0.00001 0.00001 0.00000 0.00000 2.08823 A6 2.11942 -0.00001 0.00000 -0.00003 -0.00003 2.11938 A7 2.07535 -0.00001 0.00001 -0.00002 -0.00001 2.07535 A8 2.10361 0.00001 0.00000 0.00003 0.00003 2.10364 A9 2.10422 -0.00001 -0.00001 -0.00002 -0.00002 2.10420 A10 2.07680 -0.00001 0.00000 -0.00002 -0.00002 2.07678 A11 2.13299 0.00000 -0.00004 -0.00004 -0.00008 2.13290 A12 2.07340 0.00001 0.00004 0.00006 0.00010 2.07350 A13 2.12954 0.00002 -0.00001 0.00004 0.00003 2.12957 A14 2.10530 -0.00002 0.00004 -0.00002 0.00002 2.10532 A15 2.04832 0.00000 -0.00003 -0.00002 -0.00005 2.04828 A16 2.07923 -0.00002 0.00002 -0.00002 -0.00001 2.07923 A17 2.09964 0.00000 -0.00001 -0.00007 -0.00008 2.09955 A18 2.10429 0.00001 -0.00001 0.00010 0.00009 2.10438 A19 1.96702 -0.00003 -0.00067 0.00015 -0.00053 1.96650 A20 3.02962 -0.00002 -0.00084 0.00049 -0.00035 3.02926 A21 2.19647 0.00002 0.00082 -0.00042 0.00040 2.19688 A22 2.11863 0.00000 -0.00013 0.00024 0.00011 2.11874 A23 2.26396 0.00000 0.00006 -0.00030 -0.00024 2.26372 A24 2.77455 0.00001 -0.00019 -0.00089 -0.00108 2.77347 A25 1.83042 0.00001 -0.00017 0.00005 -0.00011 1.83031 A26 2.52903 -0.00001 -0.00003 0.00023 0.00020 2.52923 A27 2.77004 0.00001 0.00004 -0.00024 -0.00020 2.76984 A28 2.39936 0.00000 -0.00046 -0.00033 -0.00080 2.39856 A29 2.84273 0.00000 0.00044 0.00026 0.00070 2.84343 D1 0.00331 0.00000 -0.00004 -0.00003 -0.00007 0.00325 D2 -3.14106 0.00000 -0.00002 -0.00006 -0.00008 -3.14114 D3 -3.13421 0.00000 -0.00006 0.00002 -0.00003 -3.13424 D4 0.00460 0.00000 -0.00004 -0.00001 -0.00005 0.00456 D5 -0.00277 0.00000 0.00003 0.00000 0.00003 -0.00274 D6 -3.13716 0.00000 0.00041 -0.00004 0.00037 -3.13679 D7 3.13498 0.00000 0.00005 -0.00005 0.00000 3.13498 D8 0.00059 0.00000 0.00043 -0.00009 0.00034 0.00093 D9 -0.00057 0.00000 0.00001 0.00000 0.00001 -0.00056 D10 3.13893 0.00000 0.00002 0.00004 0.00005 3.13898 D11 -3.13933 0.00000 -0.00001 0.00004 0.00003 -3.13930 D12 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 D13 -0.00252 0.00000 0.00002 0.00006 0.00007 -0.00245 D14 3.13559 0.00001 0.00001 0.00008 0.00009 3.13568 D15 3.14116 0.00000 0.00001 0.00002 0.00003 3.14120 D16 -0.00391 0.00000 0.00000 0.00005 0.00005 -0.00386 D17 0.00317 -0.00001 -0.00002 -0.00009 -0.00011 0.00306 D18 3.13801 0.00000 -0.00006 -0.00002 -0.00008 3.13792 D19 -3.13506 -0.00001 -0.00001 -0.00012 -0.00013 -3.13519 D20 -0.00022 0.00000 -0.00005 -0.00005 -0.00010 -0.00032 D21 -0.00053 0.00000 0.00000 0.00007 0.00006 -0.00047 D22 3.13384 0.00000 -0.00038 0.00010 -0.00028 3.13357 D23 -3.13558 0.00000 0.00003 0.00000 0.00003 -3.13554 D24 -0.00120 0.00000 -0.00034 0.00003 -0.00031 -0.00151 D25 0.08099 0.00000 -0.00044 0.00056 0.00012 0.08111 D26 -0.00376 0.00000 0.00169 0.00004 0.00174 -0.00202 D27 -3.01154 0.00000 -0.00077 0.00121 0.00044 -3.01110 D28 -3.05330 0.00000 -0.00006 0.00052 0.00046 -3.05284 D29 -3.13805 0.00000 0.00207 0.00001 0.00208 -3.13597 D30 0.13735 0.00000 -0.00039 0.00117 0.00078 0.13814 D31 0.25656 0.00001 0.00096 0.00414 0.00510 0.26166 D32 -0.15311 0.00000 0.00053 -0.00107 -0.00053 -0.15364 D33 -2.83202 0.00001 0.00062 0.00485 0.00546 -2.82655 D34 3.04150 -0.00001 0.00019 -0.00036 -0.00016 3.04133 D35 2.93068 0.00000 -0.00038 -0.00372 -0.00411 2.92657 D36 -0.41063 0.00000 0.00111 -0.00327 -0.00215 -0.41279 D37 -0.16798 -0.00001 -0.00098 -0.00253 -0.00351 -0.17149 D38 0.14297 0.00000 -0.00176 -0.00040 -0.00215 0.14081 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011246 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-9.555238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:16:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921080 0.412628 -0.352642 2 6 0 0.666764 0.685344 1.001477 3 6 0 1.750663 0.979533 1.852677 4 6 0 3.051458 0.989685 1.318287 5 6 0 3.229625 0.703374 -0.046283 6 7 0 2.182062 0.420224 -0.866472 7 1 0 1.583485 1.196977 2.904946 8 1 0 0.123280 0.186622 -1.053889 9 1 0 -0.354646 0.668362 1.370303 10 1 0 3.924513 1.214667 1.924169 11 1 0 4.222732 0.707201 -0.487731 12 47 0 2.525453 -0.021029 -3.072027 13 47 0 -0.013946 -0.354406 -4.583210 14 47 0 2.630214 -0.566213 -5.655038 15 47 0 5.111407 -0.370358 -4.358148 16 47 0 7.914864 -0.798472 -4.614568 17 47 0 7.101701 0.402087 -2.291046 18 47 0 7.088018 1.564299 0.152795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404524 0.000000 3 C 2.423432 1.409229 0.000000 4 C 2.768304 2.424821 1.406322 0.000000 5 C 2.346864 2.768823 2.422735 1.405620 0.000000 6 N 1.361674 2.419846 2.809396 2.419361 1.360247 7 H 3.415533 2.173785 1.087428 2.171498 3.415139 8 H 1.085961 2.183719 3.424210 3.853096 3.306309 9 H 2.159031 1.086093 2.182163 3.421621 3.854210 10 H 3.853276 3.427021 2.187698 1.086248 2.151039 11 H 3.317518 3.855272 3.415084 2.171032 1.086808 12 Ag 3.187025 4.532893 5.084696 4.535755 3.189944 13 Ag 4.400036 5.721291 6.805430 6.784610 5.676562 14 Ag 5.656384 7.052002 7.715487 7.157201 5.781806 15 Ag 5.849443 7.042367 7.189656 6.189913 4.825576 16 Ag 8.279118 9.288522 9.109552 7.877119 6.713884 17 Ag 6.477469 7.233904 6.792459 5.456833 4.485835 18 Ag 6.293881 6.536462 5.631955 4.240563 3.958286 6 7 8 9 10 6 N 0.000000 7 H 3.896824 0.000000 8 H 2.080452 4.338824 0.000000 9 H 3.391110 2.528026 2.517378 0.000000 10 H 3.384516 2.538237 4.937112 4.349300 0.000000 11 H 2.095264 4.326172 4.170976 4.940261 2.482683 12 Ag 2.275322 6.172119 3.144271 5.338963 5.333505 13 Ag 4.385959 7.812238 3.573185 6.050326 7.766558 14 Ag 4.909609 8.802149 5.293587 7.732334 7.892473 15 Ag 4.625784 8.225285 6.009140 7.985726 6.586997 16 Ag 6.956900 10.030518 8.623087 10.312860 7.920272 17 Ag 5.121776 7.621083 7.090511 8.311046 5.340679 18 Ag 5.139671 6.165156 7.201504 7.594621 3.642496 11 12 13 14 15 11 H 0.000000 12 Ag 3.176422 0.000000 13 Ag 5.987436 2.973779 0.000000 14 Ag 5.555066 2.641997 2.860989 0.000000 15 Ag 4.114730 2.909174 5.130316 2.806528 0.000000 16 Ag 5.738439 5.659470 7.941297 5.391108 2.847526 17 Ag 3.410793 4.661652 7.513902 5.678754 2.971675 18 Ag 3.058555 5.807731 8.749232 7.625092 5.291361 16 17 18 16 Ag 0.000000 17 Ag 2.738856 0.000000 18 Ag 5.384618 2.706157 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377162 0.0747848 0.0490186 Leave Link 202 at Wed Jul 16 06:17:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4683720816 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:17:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18383. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:17:31 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:17:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:17:53 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835133686 DIIS: error= 2.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835133686 IErMin= 1 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.39D-04 OVMax= 5.30D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835269268 Delta-E= -0.000001355824 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835269268 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.105D+01 Coeff: -0.494D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=6.89D-05 DE=-1.36D-06 OVMax= 1.22D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835270112 Delta-E= -0.000000008444 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835270112 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 7.94D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-01 0.635D+00 0.406D+00 Coeff: -0.407D-01 0.635D+00 0.406D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=2.46D-05 DE=-8.44D-09 OVMax= 6.94D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835271875 Delta-E= -0.000000017630 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835271875 IErMin= 4 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 9.78D-10 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.193D+00 0.232D+00 0.590D+00 Coeff: -0.153D-01 0.193D+00 0.232D+00 0.590D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.10D-05 DE=-1.76D-08 OVMax= 2.01D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835271989 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835271989 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.205D-01 0.852D-01 0.368D+00 0.530D+00 Coeff: -0.310D-02 0.205D-01 0.852D-01 0.368D+00 0.530D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.61D-06 DE=-1.13D-09 OVMax= 7.65D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835272012 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835272012 IErMin= 6 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-03-0.197D-01 0.190D-01 0.143D+00 0.313D+00 0.544D+00 Coeff: 0.603D-03-0.197D-01 0.190D-01 0.143D+00 0.313D+00 0.544D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.06D-06 DE=-2.32D-10 OVMax= 2.89D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835272018 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835272018 IErMin= 7 ErrMin= 5.77D-08 ErrMax= 5.77D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.129D-01 0.193D-02 0.381D-01 0.110D+00 0.254D+00 Coeff-Com: 0.608D+00 Coeff: 0.651D-03-0.129D-01 0.193D-02 0.381D-01 0.110D+00 0.254D+00 Coeff: 0.608D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=3.15D-07 DE=-6.68D-11 OVMax= 1.13D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835272019 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835272019 IErMin= 8 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.423D-02-0.105D-02 0.195D-02 0.168D-01 0.590D-01 Coeff-Com: 0.314D+00 0.613D+00 Coeff: 0.266D-03-0.423D-02-0.105D-02 0.195D-02 0.168D-01 0.590D-01 Coeff: 0.314D+00 0.613D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=1.75D-07 DE=-3.18D-12 OVMax= 8.22D-07 SCF Done: E(RB+HF-LYP) = -1268.91835272 A.U. after 8 cycles Convg = 0.6354D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244859405196D+02 PE=-6.272148430094D+03 EE= 2.637275764772D+03 Leave Link 502 at Wed Jul 16 06:19:38 2008, MaxMem= 1009254400 cpu: 376.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18383. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:19:57 2008, MaxMem= 1009254400 cpu: 32.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:20:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:21:12 2008, MaxMem= 1009254400 cpu: 211.9 (Enter /share/apps//g03/l716.exe) Dipole =-9.37806536D+00-5.69308179D-02 7.29694931D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020700 0.000002910 0.000006262 2 6 -0.000006338 -0.000006991 -0.000016254 3 6 0.000015014 -0.000001660 -0.000001455 4 6 -0.000021119 -0.000008709 -0.000009966 5 6 -0.000006613 0.000002738 0.000020657 6 7 -0.000032147 -0.000003786 -0.000037245 7 1 0.000001084 -0.000006956 -0.000008523 8 1 0.000001999 0.000003497 -0.000001328 9 1 0.000016268 -0.000001497 -0.000010538 10 1 -0.000003242 -0.000009066 -0.000000603 11 1 -0.000010028 0.000005242 0.000019253 12 47 0.000002669 -0.000002815 0.000021234 13 47 -0.000009692 0.000007774 -0.000006367 14 47 -0.000005602 0.000012417 0.000009147 15 47 0.000062508 0.000015176 0.000008078 16 47 -0.000026121 0.000011419 0.000022699 17 47 -0.000000494 -0.000028948 -0.000050754 18 47 0.000001154 0.000009255 0.000035701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062508 RMS 0.000017712 Leave Link 716 at Wed Jul 16 06:21:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034553 RMS 0.000010717 Search for a local minimum. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 Trust test= 1.33D+00 RLast= 1.04D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00036 0.00071 0.00316 0.00400 Eigenvalues --- 0.00705 0.01066 0.01144 0.01329 0.01634 Eigenvalues --- 0.01913 0.01952 0.02007 0.02031 0.02041 Eigenvalues --- 0.02108 0.02235 0.02724 0.03503 0.04885 Eigenvalues --- 0.05511 0.06442 0.07718 0.08394 0.09339 Eigenvalues --- 0.10442 0.12534 0.15991 0.16055 0.16132 Eigenvalues --- 0.16252 0.16799 0.22035 0.23108 0.23504 Eigenvalues --- 0.24080 0.27686 0.34968 0.35013 0.35304 Eigenvalues --- 0.35478 0.36234 0.41558 0.42427 0.45570 Eigenvalues --- 0.46624 0.52620 0.619751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.69570380D-08. Quartic linear search produced a step of 0.52521. Iteration 1 RMS(Cart)= 0.00134087 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 -0.00002 -0.00003 -0.00002 -0.00005 2.65412 R2 2.57319 -0.00003 -0.00004 -0.00002 -0.00006 2.57313 R3 2.05217 0.00000 -0.00001 0.00000 -0.00001 2.05216 R4 2.66306 0.00000 -0.00001 -0.00001 -0.00002 2.66304 R5 2.05242 -0.00002 -0.00004 -0.00002 -0.00007 2.05235 R6 2.65756 -0.00003 -0.00005 -0.00003 -0.00007 2.65749 R7 2.05494 -0.00001 -0.00002 -0.00001 -0.00003 2.05491 R8 2.65624 -0.00003 -0.00003 -0.00003 -0.00006 2.65618 R9 2.05271 0.00000 -0.00002 0.00000 -0.00002 2.05269 R10 2.57049 0.00001 0.00000 0.00000 0.00000 2.57049 R11 2.05377 -0.00002 -0.00003 -0.00001 -0.00005 2.05372 R12 4.29974 -0.00003 -0.00005 -0.00025 -0.00030 4.29944 R13 5.61963 0.00001 -0.00006 0.00091 0.00085 5.62048 R14 4.99265 -0.00002 0.00013 -0.00010 0.00003 4.99268 R15 5.49754 0.00002 -0.00015 -0.00040 -0.00055 5.49699 R16 5.40649 0.00000 0.00040 -0.00045 -0.00005 5.40643 R17 5.30357 0.00001 -0.00012 0.00025 0.00014 5.30371 R18 5.38104 -0.00002 0.00011 -0.00033 -0.00023 5.38082 R19 5.61565 -0.00001 -0.00037 -0.00056 -0.00093 5.61472 R20 5.17569 -0.00002 0.00012 -0.00012 0.00000 5.17568 R21 5.11390 0.00003 0.00004 0.00041 0.00045 5.11434 A1 2.12988 0.00000 -0.00001 0.00000 -0.00001 2.12987 A2 2.12934 0.00000 0.00002 0.00001 0.00002 2.12936 A3 2.02396 0.00000 0.00000 -0.00001 -0.00001 2.02395 A4 2.07557 0.00001 0.00002 0.00001 0.00003 2.07560 A5 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A6 2.11938 0.00000 -0.00002 -0.00001 -0.00003 2.11936 A7 2.07535 -0.00001 0.00000 -0.00002 -0.00002 2.07533 A8 2.10364 0.00001 0.00002 0.00002 0.00003 2.10368 A9 2.10420 0.00000 -0.00001 0.00000 -0.00001 2.10418 A10 2.07678 0.00000 -0.00001 0.00001 0.00000 2.07677 A11 2.13290 0.00000 -0.00004 -0.00001 -0.00005 2.13285 A12 2.07350 0.00000 0.00005 0.00000 0.00006 2.07356 A13 2.12957 0.00001 0.00001 0.00001 0.00003 2.12960 A14 2.10532 -0.00002 0.00001 -0.00004 -0.00003 2.10529 A15 2.04828 0.00001 -0.00002 0.00002 0.00000 2.04827 A16 2.07923 -0.00001 0.00000 -0.00002 -0.00002 2.07920 A17 2.09955 0.00000 -0.00004 -0.00006 -0.00011 2.09945 A18 2.10438 0.00001 0.00005 0.00008 0.00013 2.10451 A19 1.96650 -0.00002 -0.00028 -0.00071 -0.00098 1.96551 A20 3.02926 -0.00002 -0.00019 -0.00086 -0.00105 3.02822 A21 2.19688 0.00001 0.00021 0.00083 0.00105 2.19792 A22 2.11874 0.00000 0.00006 -0.00008 -0.00003 2.11872 A23 2.26372 0.00001 -0.00012 0.00018 0.00005 2.26378 A24 2.77347 0.00001 -0.00057 0.00035 -0.00022 2.77324 A25 1.83031 0.00001 -0.00006 -0.00005 -0.00011 1.83020 A26 2.52923 0.00000 0.00010 -0.00025 -0.00015 2.52908 A27 2.76984 0.00000 -0.00011 0.00032 0.00022 2.77006 A28 2.39856 0.00001 -0.00042 0.00011 -0.00031 2.39826 A29 2.84343 0.00000 0.00037 -0.00012 0.00025 2.84368 D1 0.00325 0.00000 -0.00003 -0.00004 -0.00008 0.00317 D2 -3.14114 0.00000 -0.00004 0.00000 -0.00005 -3.14119 D3 -3.13424 0.00000 -0.00002 -0.00010 -0.00011 -3.13435 D4 0.00456 0.00000 -0.00002 -0.00006 -0.00008 0.00448 D5 -0.00274 0.00000 0.00002 0.00003 0.00005 -0.00269 D6 -3.13679 0.00000 0.00019 -0.00016 0.00003 -3.13676 D7 3.13498 0.00000 0.00000 0.00008 0.00008 3.13506 D8 0.00093 0.00000 0.00018 -0.00011 0.00006 0.00099 D9 -0.00056 0.00000 0.00001 0.00001 0.00002 -0.00054 D10 3.13898 0.00000 0.00003 0.00004 0.00007 3.13905 D11 -3.13930 0.00000 0.00001 -0.00003 -0.00001 -3.13932 D12 0.00024 0.00000 0.00004 0.00000 0.00003 0.00027 D13 -0.00245 0.00000 0.00004 0.00003 0.00006 -0.00238 D14 3.13568 0.00000 0.00005 0.00006 0.00011 3.13579 D15 3.14120 0.00000 0.00002 0.00000 0.00002 3.14121 D16 -0.00386 0.00000 0.00003 0.00004 0.00006 -0.00380 D17 0.00306 0.00000 -0.00006 -0.00004 -0.00010 0.00296 D18 3.13792 0.00000 -0.00004 -0.00005 -0.00009 3.13783 D19 -3.13519 0.00000 -0.00007 -0.00008 -0.00014 -3.13533 D20 -0.00032 0.00000 -0.00005 -0.00008 -0.00013 -0.00045 D21 -0.00047 0.00000 0.00003 0.00001 0.00004 -0.00042 D22 3.13357 0.00000 -0.00015 0.00021 0.00006 3.13362 D23 -3.13554 0.00000 0.00002 0.00002 0.00004 -3.13551 D24 -0.00151 0.00000 -0.00016 0.00021 0.00005 -0.00146 D25 0.08111 0.00000 0.00006 -0.00029 -0.00022 0.08088 D26 -0.00202 0.00000 0.00091 0.00562 0.00654 0.00451 D27 -3.01110 0.00000 0.00023 -0.00128 -0.00106 -3.01216 D28 -3.05284 0.00000 0.00024 -0.00048 -0.00024 -3.05308 D29 -3.13597 0.00000 0.00109 0.00543 0.00652 -3.12945 D30 0.13814 0.00000 0.00041 -0.00148 -0.00107 0.13707 D31 0.26166 0.00000 0.00268 0.00029 0.00297 0.26463 D32 -0.15364 0.00000 -0.00028 0.00201 0.00174 -0.15190 D33 -2.82655 0.00001 0.00287 -0.00077 0.00209 -2.82446 D34 3.04133 0.00000 -0.00009 0.00094 0.00086 3.04219 D35 2.92657 0.00000 -0.00216 0.00084 -0.00132 2.92525 D36 -0.41279 0.00000 -0.00113 0.00356 0.00242 -0.41036 D37 -0.17149 0.00000 -0.00185 0.00057 -0.00127 -0.17276 D38 0.14081 0.00000 -0.00113 -0.00210 -0.00323 0.13758 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004839 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-6.599476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:21:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921292 0.412550 -0.352928 2 6 0 0.666240 0.685570 1.000965 3 6 0 1.749640 0.979961 1.852716 4 6 0 3.050693 0.990022 1.319055 5 6 0 3.229601 0.703509 -0.045342 6 7 0 2.182522 0.420126 -0.866066 7 1 0 1.581899 1.197580 2.904843 8 1 0 0.123903 0.186277 -1.054551 9 1 0 -0.355336 0.668638 1.369229 10 1 0 3.923377 1.215055 1.925432 11 1 0 4.222930 0.707351 -0.486229 12 47 0 2.526876 -0.021571 -3.071218 13 47 0 -0.013746 -0.355583 -4.581093 14 47 0 2.629863 -0.565702 -5.654538 15 47 0 5.111855 -0.369052 -4.359141 16 47 0 7.914945 -0.797833 -4.617129 17 47 0 7.102716 0.401047 -2.292416 18 47 0 7.089455 1.562577 0.152014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404499 0.000000 3 C 2.423423 1.409220 0.000000 4 C 2.768276 2.424765 1.406283 0.000000 5 C 2.346819 2.768736 2.422671 1.405588 0.000000 6 N 1.361643 2.419789 2.809374 2.419351 1.360246 7 H 3.415515 2.173784 1.087413 2.171441 3.415057 8 H 1.085957 2.183705 3.424201 3.853065 3.306265 9 H 2.158977 1.086058 2.182110 3.421525 3.854088 10 H 3.853239 3.426942 2.187621 1.086237 2.151036 11 H 3.317453 3.855161 3.414988 2.170966 1.086784 12 Ag 3.186763 4.532625 5.084514 4.535659 3.189904 13 Ag 4.397921 5.718894 6.803463 6.783302 5.675739 14 Ag 5.655375 7.051044 7.715097 7.157400 5.782185 15 Ag 5.849912 7.043185 7.191070 6.191719 4.827228 16 Ag 8.280074 9.290167 9.112104 7.880080 6.716228 17 Ag 6.478561 7.235713 6.795049 5.459717 4.487967 18 Ag 6.294741 6.538161 5.634310 4.242806 3.959219 6 7 8 9 10 6 N 0.000000 7 H 3.896786 0.000000 8 H 2.080414 4.338811 0.000000 9 H 3.391021 2.527997 2.517350 0.000000 10 H 3.384517 2.538123 4.937072 4.349174 0.000000 11 H 2.095242 4.326053 4.170915 4.940115 2.482661 12 Ag 2.275163 6.171921 3.143951 5.338642 5.333476 13 Ag 4.384831 7.810098 3.570583 6.047482 7.765482 14 Ag 4.909321 8.801727 5.291993 7.730997 7.893049 15 Ag 4.626593 8.226809 6.009024 7.986313 6.589214 16 Ag 6.958058 10.033404 8.623269 10.314289 7.923979 17 Ag 5.122807 7.624001 7.090999 8.312749 5.344254 18 Ag 5.140007 6.168019 7.202007 7.596423 3.645523 11 12 13 14 15 11 H 0.000000 12 Ag 3.176490 0.000000 13 Ag 5.987250 2.974231 0.000000 14 Ag 5.556073 2.642012 2.860962 0.000000 15 Ag 4.116829 2.908884 5.130422 2.806601 0.000000 16 Ag 5.741158 5.658950 7.941098 5.390936 2.847407 17 Ag 3.413107 4.660842 7.513625 5.678458 2.971184 18 Ag 3.058714 5.806537 8.748548 7.624538 5.290804 16 17 18 16 Ag 0.000000 17 Ag 2.738854 0.000000 18 Ag 5.384951 2.706393 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1376972 0.0747964 0.0490186 Leave Link 202 at Wed Jul 16 06:21:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4554819978 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:21:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:22:11 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:22:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:22:33 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835186079 DIIS: error= 4.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835186079 IErMin= 1 ErrMin= 4.29D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.33D-04 OVMax= 3.19D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835277697 Delta-E= -0.000000916179 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835277697 IErMin= 2 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.104D+01 Coeff: -0.393D-01 0.104D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=6.12D-05 DE=-9.16D-07 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.91835276158 Delta-E= 0.000000015389 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91835277697 IErMin= 2 ErrMin= 7.22D-06 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.673D+00 0.369D+00 Coeff: -0.424D-01 0.673D+00 0.369D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.93D-05 DE= 1.54D-08 OVMax= 9.31D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835279693 Delta-E= -0.000000035346 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835279693 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.235D+00 0.161D+00 0.621D+00 Coeff: -0.168D-01 0.235D+00 0.161D+00 0.621D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=7.95D-06 DE=-3.53D-08 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835279742 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835279742 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.526D-01 0.503D-01 0.405D+00 0.497D+00 Coeff: -0.460D-02 0.526D-01 0.503D-01 0.405D+00 0.497D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=4.23D-06 DE=-4.96D-10 OVMax= 6.10D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835279762 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835279762 IErMin= 6 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-04-0.612D-02 0.657D-02 0.159D+00 0.293D+00 0.548D+00 Coeff: -0.696D-04-0.612D-02 0.657D-02 0.159D+00 0.293D+00 0.548D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=1.20D-06 DE=-2.01D-10 OVMax= 3.81D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835279761 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1268.91835279762 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-03-0.118D-01-0.295D-02 0.399D-01 0.104D+00 0.320D+00 Coeff-Com: 0.550D+00 Coeff: 0.632D-03-0.118D-01-0.295D-02 0.399D-01 0.104D+00 0.320D+00 Coeff: 0.550D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=4.91D-07 DE= 1.64D-11 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.91835279765 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91835279765 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.441D-02-0.217D-02-0.473D-02 0.297D-02 0.580D-01 Coeff-Com: 0.226D+00 0.724D+00 Coeff: 0.296D-03-0.441D-02-0.217D-02-0.473D-02 0.297D-02 0.580D-01 Coeff: 0.226D+00 0.724D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=2.37D-07 DE=-4.27D-11 OVMax= 1.20D-06 SCF Done: E(RB+HF-LYP) = -1268.91835280 A.U. after 8 cycles Convg = 0.8276D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244864065742D+02 PE=-6.272122760436D+03 EE= 2.637262519066D+03 Leave Link 502 at Wed Jul 16 06:24:19 2008, MaxMem= 1009254400 cpu: 376.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:24:38 2008, MaxMem= 1009254400 cpu: 32.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:24:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:25:52 2008, MaxMem= 1009254400 cpu: 211.7 (Enter /share/apps//g03/l716.exe) Dipole =-9.37933836D+00-5.52303136D-02 7.29756925D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002617 -0.000001282 0.000000002 2 6 -0.000002727 -0.000002832 0.000001026 3 6 -0.000007886 -0.000005999 0.000003273 4 6 -0.000002640 -0.000004823 0.000000583 5 6 0.000002800 -0.000000112 0.000000185 6 7 -0.000005630 -0.000004277 -0.000025178 7 1 -0.000004897 -0.000004425 0.000000980 8 1 -0.000002721 0.000004758 -0.000003676 9 1 -0.000007163 -0.000002757 -0.000003480 10 1 0.000002834 -0.000004875 -0.000000345 11 1 0.000005675 0.000000163 0.000005117 12 47 0.000003059 0.000004555 0.000002757 13 47 -0.000006688 0.000006089 -0.000011783 14 47 -0.000010431 0.000012798 0.000012351 15 47 0.000053181 0.000005886 0.000005461 16 47 -0.000019247 0.000011259 0.000021068 17 47 0.000000150 -0.000014392 -0.000027732 18 47 -0.000000287 0.000000266 0.000019390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053181 RMS 0.000011365 Leave Link 716 at Wed Jul 16 06:26:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017896 RMS 0.000005412 Search for a local minimum. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 Trust test= 1.17D+00 RLast= 1.14D-02 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00037 0.00075 0.00313 0.00409 Eigenvalues --- 0.00698 0.00989 0.01121 0.01365 0.01609 Eigenvalues --- 0.01900 0.01942 0.02001 0.02028 0.02036 Eigenvalues --- 0.02113 0.02226 0.02717 0.03515 0.04837 Eigenvalues --- 0.05355 0.05689 0.07705 0.08196 0.09045 Eigenvalues --- 0.10011 0.12550 0.15987 0.16057 0.16134 Eigenvalues --- 0.16325 0.16640 0.22024 0.23073 0.23507 Eigenvalues --- 0.24342 0.27424 0.34975 0.35008 0.35310 Eigenvalues --- 0.35487 0.36616 0.41564 0.42432 0.45537 Eigenvalues --- 0.47351 0.53005 0.666581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.99518706D-08. Quartic linear search produced a step of 0.21339. Iteration 1 RMS(Cart)= 0.00129404 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65412 0.00001 -0.00001 -0.00001 -0.00002 2.65410 R2 2.57313 0.00001 -0.00001 -0.00001 -0.00002 2.57311 R3 2.05216 0.00000 0.00000 0.00000 -0.00001 2.05216 R4 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R5 2.05235 0.00000 -0.00001 -0.00001 -0.00002 2.05233 R6 2.65749 0.00001 -0.00002 -0.00001 -0.00003 2.65746 R7 2.05491 0.00000 -0.00001 -0.00001 -0.00001 2.05490 R8 2.65618 0.00000 -0.00001 -0.00001 -0.00002 2.65615 R9 2.05269 0.00000 0.00000 0.00000 -0.00001 2.05268 R10 2.57049 0.00001 0.00000 0.00001 0.00001 2.57050 R11 2.05372 0.00000 -0.00001 -0.00001 -0.00002 2.05370 R12 4.29944 -0.00001 -0.00006 -0.00013 -0.00020 4.29924 R13 5.62048 0.00001 0.00018 -0.00065 -0.00047 5.62001 R14 4.99268 -0.00002 0.00001 -0.00013 -0.00013 4.99255 R15 5.49699 0.00001 -0.00012 0.00045 0.00033 5.49733 R16 5.40643 0.00000 -0.00001 0.00041 0.00039 5.40683 R17 5.30371 0.00002 0.00003 0.00004 0.00007 5.30377 R18 5.38082 -0.00002 -0.00005 -0.00029 -0.00033 5.38049 R19 5.61472 -0.00001 -0.00020 -0.00029 -0.00048 5.61424 R20 5.17568 -0.00002 0.00000 -0.00034 -0.00034 5.17534 R21 5.11434 0.00001 0.00010 0.00021 0.00030 5.11465 A1 2.12987 0.00000 0.00000 0.00001 0.00001 2.12987 A2 2.12936 0.00000 0.00000 -0.00002 -0.00002 2.12935 A3 2.02395 0.00000 0.00000 0.00001 0.00001 2.02396 A4 2.07560 0.00000 0.00001 0.00001 0.00001 2.07561 A5 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08822 A6 2.11936 0.00000 -0.00001 0.00000 -0.00001 2.11935 A7 2.07533 0.00000 0.00000 -0.00001 -0.00002 2.07531 A8 2.10368 0.00000 0.00001 0.00001 0.00002 2.10369 A9 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A10 2.07677 0.00000 0.00000 0.00000 0.00000 2.07678 A11 2.13285 0.00000 -0.00001 0.00002 0.00001 2.13286 A12 2.07356 -0.00001 0.00001 -0.00002 -0.00001 2.07355 A13 2.12960 0.00000 0.00001 0.00001 0.00002 2.12962 A14 2.10529 -0.00001 -0.00001 -0.00003 -0.00004 2.10526 A15 2.04827 0.00001 0.00000 0.00002 0.00002 2.04829 A16 2.07920 0.00000 -0.00001 -0.00002 -0.00003 2.07918 A17 2.09945 0.00001 -0.00002 0.00001 -0.00001 2.09943 A18 2.10451 0.00000 0.00003 0.00002 0.00004 2.10455 A19 1.96551 0.00000 -0.00021 0.00038 0.00017 1.96568 A20 3.02822 0.00000 -0.00022 0.00056 0.00034 3.02855 A21 2.19792 0.00000 0.00022 -0.00054 -0.00032 2.19761 A22 2.11872 0.00000 -0.00001 0.00014 0.00013 2.11885 A23 2.26378 0.00001 0.00001 -0.00009 -0.00008 2.26369 A24 2.77324 0.00000 -0.00005 -0.00041 -0.00046 2.77279 A25 1.83020 0.00000 -0.00002 0.00014 0.00012 1.83033 A26 2.52908 0.00001 -0.00003 0.00016 0.00013 2.52921 A27 2.77006 0.00000 0.00005 -0.00018 -0.00014 2.76992 A28 2.39826 0.00000 -0.00007 -0.00009 -0.00016 2.39810 A29 2.84368 0.00000 0.00005 0.00008 0.00014 2.84381 D1 0.00317 0.00000 -0.00002 0.00002 0.00001 0.00317 D2 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D3 -3.13435 0.00000 -0.00002 0.00008 0.00005 -3.13430 D4 0.00448 0.00000 -0.00002 0.00005 0.00003 0.00451 D5 -0.00269 0.00000 0.00001 -0.00003 -0.00002 -0.00271 D6 -3.13676 0.00000 0.00001 -0.00025 -0.00024 -3.13700 D7 3.13506 0.00000 0.00002 -0.00009 -0.00007 3.13499 D8 0.00099 0.00000 0.00001 -0.00030 -0.00028 0.00071 D9 -0.00054 0.00000 0.00000 0.00000 0.00001 -0.00053 D10 3.13905 0.00000 0.00001 -0.00002 0.00000 3.13905 D11 -3.13932 0.00000 0.00000 0.00003 0.00002 -3.13929 D12 0.00027 0.00000 0.00001 0.00001 0.00001 0.00029 D13 -0.00238 0.00000 0.00001 -0.00001 0.00000 -0.00238 D14 3.13579 0.00000 0.00002 0.00000 0.00002 3.13581 D15 3.14121 0.00000 0.00000 0.00001 0.00001 3.14123 D16 -0.00380 0.00000 0.00001 0.00002 0.00003 -0.00377 D17 0.00296 0.00000 -0.00002 0.00000 -0.00002 0.00294 D18 3.13783 0.00000 -0.00002 0.00004 0.00002 3.13786 D19 -3.13533 0.00000 -0.00003 -0.00001 -0.00004 -3.13537 D20 -0.00045 0.00000 -0.00003 0.00004 0.00001 -0.00045 D21 -0.00042 0.00000 0.00001 0.00002 0.00003 -0.00039 D22 3.13362 0.00000 0.00001 0.00024 0.00025 3.13387 D23 -3.13551 0.00000 0.00001 -0.00002 -0.00001 -3.13552 D24 -0.00146 0.00000 0.00001 0.00019 0.00021 -0.00126 D25 0.08088 0.00000 -0.00005 0.00071 0.00066 0.08154 D26 0.00451 0.00000 0.00139 -0.00029 0.00111 0.00562 D27 -3.01216 0.00000 -0.00023 0.00125 0.00102 -3.01114 D28 -3.05308 0.00000 -0.00005 0.00049 0.00044 -3.05264 D29 -3.12945 0.00000 0.00139 -0.00050 0.00089 -3.12856 D30 0.13707 0.00000 -0.00023 0.00103 0.00080 0.13787 D31 0.26463 0.00000 0.00063 0.00190 0.00254 0.26717 D32 -0.15190 0.00000 0.00037 -0.00095 -0.00058 -0.15249 D33 -2.82446 0.00000 0.00045 0.00249 0.00293 -2.82153 D34 3.04219 0.00000 0.00018 -0.00037 -0.00019 3.04201 D35 2.92525 0.00000 -0.00028 -0.00198 -0.00227 2.92298 D36 -0.41036 0.00000 0.00052 -0.00269 -0.00217 -0.41253 D37 -0.17276 0.00000 -0.00027 -0.00090 -0.00117 -0.17393 D38 0.13758 0.00000 -0.00069 0.00090 0.00021 0.13778 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007215 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-2.247627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:26:14 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921356 0.412201 -0.352891 2 6 0 0.666470 0.684702 1.001128 3 6 0 1.749906 0.979314 1.852754 4 6 0 3.050827 0.990109 1.318824 5 6 0 3.229572 0.704094 -0.045686 6 7 0 2.182461 0.420472 -0.866294 7 1 0 1.582295 1.196548 2.904974 8 1 0 0.123907 0.185837 -1.054410 9 1 0 -0.355013 0.667228 1.369584 10 1 0 3.923544 1.215323 1.925079 11 1 0 4.222815 0.708496 -0.486736 12 47 0 2.526525 -0.020860 -3.071455 13 47 0 -0.013813 -0.354357 -4.581432 14 47 0 2.630055 -0.564326 -5.654824 15 47 0 5.111879 -0.369149 -4.358803 16 47 0 7.914390 -0.801652 -4.614908 17 47 0 7.102518 0.401122 -2.292297 18 47 0 7.089030 1.565422 0.150992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404490 0.000000 3 C 2.423423 1.409218 0.000000 4 C 2.768258 2.424739 1.406269 0.000000 5 C 2.346793 2.768698 2.422650 1.405575 0.000000 6 N 1.361630 2.419775 2.809382 2.419356 1.360250 7 H 3.415512 2.173787 1.087406 2.171422 3.415030 8 H 1.085954 2.183685 3.424190 3.853045 3.306247 9 H 2.158953 1.086045 2.182094 3.421487 3.854037 10 H 3.853217 3.426919 2.187609 1.086233 2.151015 11 H 3.317429 3.855113 3.414943 2.170924 1.086773 12 Ag 3.186644 4.532500 5.084419 4.535581 3.189845 13 Ag 4.398035 5.719039 6.803538 6.783261 5.675637 14 Ag 5.655418 7.051060 7.714999 7.157170 5.781933 15 Ag 5.849643 7.042807 7.190595 6.191201 4.826791 16 Ag 8.278935 9.288782 9.110618 7.878695 6.715101 17 Ag 6.478285 7.235315 6.794572 5.459240 4.487623 18 Ag 6.294761 6.538171 5.634338 4.242865 3.959291 6 7 8 9 10 6 N 0.000000 7 H 3.896788 0.000000 8 H 2.080405 4.338797 0.000000 9 H 3.390990 2.527996 2.517310 0.000000 10 H 3.384511 2.538109 4.937048 4.349142 0.000000 11 H 2.095249 4.325996 4.170908 4.940055 2.482596 12 Ag 2.275058 6.171819 3.143846 5.338498 5.333400 13 Ag 4.384773 7.810195 3.570806 6.047697 7.765395 14 Ag 4.909195 8.801626 5.292196 7.731085 7.892730 15 Ag 4.626296 8.226289 6.008900 7.985951 6.588616 16 Ag 6.957062 10.031793 8.622292 10.312846 7.922529 17 Ag 5.122579 7.623463 7.090819 8.312338 5.343693 18 Ag 5.140059 6.168032 7.202027 7.596414 3.645580 11 12 13 14 15 11 H 0.000000 12 Ag 3.176497 0.000000 13 Ag 5.987087 2.973982 0.000000 14 Ag 5.555727 2.641945 2.861171 0.000000 15 Ag 4.116389 2.909059 5.130546 2.806637 0.000000 16 Ag 5.740216 5.658708 7.940882 5.390913 2.847230 17 Ag 3.412802 4.660994 7.513525 5.678169 2.970928 18 Ag 3.058792 5.806627 8.748244 7.624027 5.290553 16 17 18 16 Ag 0.000000 17 Ag 2.738672 0.000000 18 Ag 5.384985 2.706555 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377022 0.0747943 0.0490251 Leave Link 202 at Wed Jul 16 06:26:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4911722525 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:26:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:26:52 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:27:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:27:14 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835187173 DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835187173 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.62D-04 OVMax= 3.31D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835280782 Delta-E= -0.000000936091 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835280782 IErMin= 2 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-01 0.108D+01 Coeff: -0.766D-01 0.108D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.39D-05 DE=-9.36D-07 OVMax= 7.47D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.91835282077 Delta-E= -0.000000012957 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835282077 IErMin= 3 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.512D+00 0.532D+00 Coeff: -0.435D-01 0.512D+00 0.532D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=2.52D-05 DE=-1.30D-08 OVMax= 6.81D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835282432 Delta-E= -0.000000003545 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835282432 IErMin= 4 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.107D+00 0.327D+00 0.577D+00 Coeff: -0.115D-01 0.107D+00 0.327D+00 0.577D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=9.09D-06 DE=-3.55D-09 OVMax= 2.75D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.91835282526 Delta-E= -0.000000000944 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835282526 IErMin= 5 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.107D-01 0.140D+00 0.320D+00 0.532D+00 Coeff: -0.229D-02 0.107D-01 0.140D+00 0.320D+00 0.532D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=3.06D-06 DE=-9.44D-10 OVMax= 8.24D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835282534 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835282534 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-03-0.149D-01 0.276D-01 0.910D-01 0.303D+00 0.592D+00 Coeff: 0.804D-03-0.149D-01 0.276D-01 0.910D-01 0.303D+00 0.592D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=9.60D-07 DE=-7.64D-11 OVMax= 2.47D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.91835282538 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835282538 IErMin= 7 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 7.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.748D-02 0.181D-02 0.146D-01 0.874D-01 0.251D+00 Coeff-Com: 0.652D+00 Coeff: 0.523D-03-0.748D-02 0.181D-02 0.146D-01 0.874D-01 0.251D+00 Coeff: 0.652D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=1.69D-07 DE=-4.05D-11 OVMax= 1.06D-06 SCF Done: E(RB+HF-LYP) = -1268.91835283 A.U. after 7 cycles Convg = 0.8526D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244865672470D+02 PE=-6.272194229485D+03 EE= 2.637298137161D+03 Leave Link 502 at Wed Jul 16 06:28:52 2008, MaxMem= 1009254400 cpu: 348.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:29:11 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:29:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:30:26 2008, MaxMem= 1009254400 cpu: 213.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.37853485D+00-5.69813508D-02 7.29738882D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006792 0.000000456 -0.000002751 2 6 -0.000001041 -0.000000097 0.000006806 3 6 -0.000015770 -0.000006706 0.000002965 4 6 0.000004220 -0.000002774 0.000003511 5 6 0.000005195 -0.000006460 -0.000007094 6 7 0.000004394 -0.000001067 -0.000013608 7 1 -0.000007133 -0.000004427 0.000005035 8 1 -0.000003663 0.000002508 -0.000005354 9 1 -0.000015853 -0.000003335 -0.000000182 10 1 0.000004449 -0.000003029 0.000000891 11 1 0.000010918 0.000000121 -0.000000815 12 47 0.000005265 0.000005038 -0.000001604 13 47 -0.000002452 0.000006254 -0.000013004 14 47 -0.000008509 0.000011359 0.000008670 15 47 0.000036225 0.000004563 0.000001061 16 47 -0.000007583 0.000005838 0.000008883 17 47 -0.000001327 -0.000002968 -0.000001107 18 47 -0.000000544 -0.000005274 0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036225 RMS 0.000008020 Leave Link 716 at Wed Jul 16 06:30:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023090 RMS 0.000005542 Search for a local minimum. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 Trust test= 1.23D+00 RLast= 5.74D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00042 0.00071 0.00318 0.00401 Eigenvalues --- 0.00703 0.00923 0.01142 0.01366 0.01648 Eigenvalues --- 0.01891 0.01934 0.02008 0.02020 0.02036 Eigenvalues --- 0.02111 0.02221 0.02712 0.03379 0.04030 Eigenvalues --- 0.05107 0.05679 0.07263 0.08029 0.08744 Eigenvalues --- 0.10285 0.12695 0.15991 0.16057 0.16145 Eigenvalues --- 0.16391 0.16480 0.22030 0.23088 0.23473 Eigenvalues --- 0.24397 0.27211 0.34976 0.35001 0.35314 Eigenvalues --- 0.35490 0.36811 0.41581 0.42443 0.45549 Eigenvalues --- 0.47758 0.53548 0.715431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.69885010D-08. Quartic linear search produced a step of 0.30167. Iteration 1 RMS(Cart)= 0.00042916 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65410 0.00001 -0.00001 0.00002 0.00001 2.65411 R2 2.57311 0.00002 -0.00001 0.00002 0.00001 2.57312 R3 2.05216 0.00000 0.00000 0.00001 0.00001 2.05216 R4 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R5 2.05233 0.00001 -0.00001 0.00002 0.00001 2.05234 R6 2.65746 0.00002 -0.00001 0.00002 0.00001 2.65748 R7 2.05490 0.00001 0.00000 0.00001 0.00001 2.05490 R8 2.65615 0.00001 -0.00001 0.00001 0.00000 2.65615 R9 2.05268 0.00001 0.00000 0.00001 0.00001 2.05269 R10 2.57050 0.00001 0.00000 0.00001 0.00001 2.57051 R11 2.05370 0.00001 -0.00001 0.00002 0.00001 2.05372 R12 4.29924 0.00000 -0.00006 -0.00008 -0.00014 4.29910 R13 5.62001 0.00001 -0.00014 0.00057 0.00043 5.62044 R14 4.99255 -0.00001 -0.00004 -0.00013 -0.00016 4.99239 R15 5.49733 0.00001 0.00010 0.00001 0.00011 5.49743 R16 5.40683 0.00000 0.00012 -0.00035 -0.00023 5.40660 R17 5.30377 0.00001 0.00002 0.00023 0.00025 5.30402 R18 5.38049 -0.00001 -0.00010 -0.00020 -0.00030 5.38018 R19 5.61424 0.00000 -0.00015 -0.00009 -0.00024 5.61400 R20 5.17534 0.00000 -0.00010 -0.00004 -0.00015 5.17519 R21 5.11465 0.00000 0.00009 0.00011 0.00020 5.11485 A1 2.12987 0.00000 0.00000 0.00001 0.00001 2.12988 A2 2.12935 0.00000 0.00000 -0.00001 -0.00001 2.12933 A3 2.02396 0.00000 0.00000 0.00000 0.00000 2.02396 A4 2.07561 0.00000 0.00000 -0.00001 0.00000 2.07561 A5 2.08822 0.00000 0.00000 0.00000 -0.00001 2.08821 A6 2.11935 0.00000 0.00000 0.00001 0.00001 2.11936 A7 2.07531 0.00000 0.00000 0.00000 -0.00001 2.07530 A8 2.10369 0.00000 0.00001 0.00000 0.00000 2.10369 A9 2.10418 0.00000 0.00000 0.00001 0.00001 2.10419 A10 2.07678 0.00000 0.00000 0.00001 0.00001 2.07679 A11 2.13286 0.00000 0.00000 0.00002 0.00002 2.13288 A12 2.07355 -0.00001 0.00000 -0.00003 -0.00003 2.07352 A13 2.12962 0.00000 0.00001 -0.00001 0.00000 2.12962 A14 2.10526 0.00000 -0.00001 -0.00001 -0.00002 2.10524 A15 2.04829 0.00000 0.00001 0.00002 0.00002 2.04832 A16 2.07918 0.00000 -0.00001 0.00000 -0.00001 2.07916 A17 2.09943 0.00001 0.00000 0.00004 0.00003 2.09947 A18 2.10455 -0.00001 0.00001 -0.00004 -0.00002 2.10453 A19 1.96568 0.00000 0.00005 -0.00019 -0.00014 1.96555 A20 3.02855 0.00000 0.00010 -0.00033 -0.00022 3.02833 A21 2.19761 0.00000 -0.00010 0.00027 0.00017 2.19778 A22 2.11885 0.00000 0.00004 -0.00008 -0.00004 2.11881 A23 2.26369 0.00001 -0.00002 0.00018 0.00016 2.26385 A24 2.77279 0.00000 -0.00014 0.00026 0.00012 2.77291 A25 1.83033 0.00000 0.00004 -0.00002 0.00001 1.83034 A26 2.52921 0.00000 0.00004 -0.00008 -0.00004 2.52917 A27 2.76992 0.00000 -0.00004 0.00010 0.00006 2.76998 A28 2.39810 0.00000 -0.00005 0.00007 0.00003 2.39813 A29 2.84381 0.00000 0.00004 -0.00004 0.00000 2.84381 D1 0.00317 0.00000 0.00000 0.00001 0.00002 0.00319 D2 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D3 -3.13430 0.00000 0.00002 -0.00001 0.00001 -3.13429 D4 0.00451 0.00000 0.00001 0.00000 0.00001 0.00452 D5 -0.00271 0.00000 -0.00001 0.00000 -0.00001 -0.00272 D6 -3.13700 0.00000 -0.00007 -0.00006 -0.00014 -3.13714 D7 3.13499 0.00000 -0.00002 0.00002 0.00000 3.13499 D8 0.00071 0.00000 -0.00009 -0.00004 -0.00013 0.00058 D9 -0.00053 0.00000 0.00000 -0.00001 -0.00001 -0.00054 D10 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D11 -3.13929 0.00000 0.00001 -0.00002 -0.00001 -3.13931 D12 0.00029 0.00000 0.00000 -0.00002 -0.00001 0.00027 D13 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D14 3.13581 0.00000 0.00001 0.00000 0.00001 3.13581 D15 3.14123 0.00000 0.00000 -0.00001 0.00000 3.14122 D16 -0.00377 0.00000 0.00001 0.00000 0.00001 -0.00377 D17 0.00294 0.00000 -0.00001 0.00002 0.00001 0.00295 D18 3.13786 0.00000 0.00001 0.00001 0.00002 3.13787 D19 -3.13537 0.00000 -0.00001 0.00001 0.00000 -3.13537 D20 -0.00045 0.00000 0.00000 0.00000 0.00001 -0.00044 D21 -0.00039 0.00000 0.00001 -0.00002 -0.00001 -0.00040 D22 3.13387 0.00000 0.00008 0.00005 0.00012 3.13400 D23 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 D24 -0.00126 0.00000 0.00006 0.00006 0.00012 -0.00114 D25 0.08154 0.00000 0.00020 -0.00030 -0.00010 0.08145 D26 0.00562 0.00000 0.00033 0.00001 0.00035 0.00596 D27 -3.01114 0.00000 0.00031 -0.00042 -0.00011 -3.01124 D28 -3.05264 0.00000 0.00013 -0.00036 -0.00023 -3.05286 D29 -3.12856 0.00000 0.00027 -0.00005 0.00022 -3.12835 D30 0.13787 0.00000 0.00024 -0.00048 -0.00024 0.13763 D31 0.26717 0.00000 0.00077 -0.00079 -0.00002 0.26714 D32 -0.15249 0.00000 -0.00018 0.00057 0.00039 -0.15210 D33 -2.82153 0.00000 0.00088 -0.00092 -0.00003 -2.82156 D34 3.04201 0.00000 -0.00006 0.00044 0.00038 3.04239 D35 2.92298 0.00000 -0.00068 0.00075 0.00006 2.92304 D36 -0.41253 0.00000 -0.00065 0.00159 0.00094 -0.41160 D37 -0.17393 0.00000 -0.00035 0.00064 0.00028 -0.17365 D38 0.13778 0.00000 0.00006 -0.00060 -0.00054 0.13725 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.005257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:30:48 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921335 0.412296 -0.352945 2 6 0 0.666364 0.684764 1.001070 3 6 0 1.749743 0.979426 1.852754 4 6 0 3.050693 0.990291 1.318877 5 6 0 3.229525 0.704292 -0.045626 6 7 0 2.182466 0.420628 -0.866296 7 1 0 1.582069 1.196645 2.904970 8 1 0 0.123923 0.185903 -1.054502 9 1 0 -0.355145 0.667219 1.369471 10 1 0 3.923390 1.215540 1.925157 11 1 0 4.222808 0.708742 -0.486601 12 47 0 2.526733 -0.020891 -3.071312 13 47 0 -0.013856 -0.355027 -4.581175 14 47 0 2.629915 -0.564559 -5.654564 15 47 0 5.112052 -0.368894 -4.358935 16 47 0 7.914427 -0.800878 -4.615631 17 47 0 7.102776 0.400857 -2.292495 18 47 0 7.089509 1.564169 0.151385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404495 0.000000 3 C 2.423428 1.409220 0.000000 4 C 2.768254 2.424742 1.406276 0.000000 5 C 2.346795 2.768709 2.422664 1.405576 0.000000 6 N 1.361636 2.419792 2.809402 2.419363 1.360257 7 H 3.415521 2.173792 1.087409 2.171435 3.415046 8 H 1.085957 2.183685 3.424194 3.853044 3.306255 9 H 2.158958 1.086051 2.182106 3.421500 3.854054 10 H 3.853217 3.426934 2.187632 1.086238 2.151001 11 H 3.317449 3.855132 3.414953 2.170916 1.086780 12 Ag 3.186609 4.532463 5.084366 4.535503 3.189763 13 Ag 4.397874 5.718858 6.803418 6.783212 5.675640 14 Ag 5.655145 7.050802 7.714818 7.157059 5.781843 15 Ag 5.849814 7.043010 7.190839 6.191457 4.827036 16 Ag 8.279228 9.289181 9.111137 7.879250 6.715563 17 Ag 6.478595 7.235715 6.795057 5.459746 4.488047 18 Ag 6.295040 6.538510 5.634686 4.243160 3.959505 6 7 8 9 10 6 N 0.000000 7 H 3.896810 0.000000 8 H 2.080413 4.338803 0.000000 9 H 3.391007 2.528012 2.517303 0.000000 10 H 3.384511 2.538144 4.937050 4.349172 0.000000 11 H 2.095274 4.326004 4.170939 4.940079 2.482554 12 Ag 2.274984 6.171769 3.143849 5.338471 5.333303 13 Ag 4.384723 7.810060 3.570576 6.047450 7.765368 14 Ag 4.909003 8.801446 5.291858 7.730778 7.892655 15 Ag 4.626483 8.226543 6.009035 7.986138 6.588867 16 Ag 6.957367 10.032362 8.622489 10.313223 7.923145 17 Ag 5.122878 7.623984 7.091066 8.312732 5.344230 18 Ag 5.140276 6.168403 7.202303 7.596783 3.645836 11 12 13 14 15 11 H 0.000000 12 Ag 3.176439 0.000000 13 Ag 5.987192 2.974210 0.000000 14 Ag 5.555758 2.641858 2.861048 0.000000 15 Ag 4.116676 2.909115 5.130742 2.806767 0.000000 16 Ag 5.740721 5.658670 7.940884 5.390853 2.847070 17 Ag 3.413248 4.660965 7.513712 5.678206 2.970803 18 Ag 3.058882 5.806645 8.748614 7.624206 5.290563 16 17 18 16 Ag 0.000000 17 Ag 2.738595 0.000000 18 Ag 5.385015 2.706663 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377037 0.0747929 0.0490225 Leave Link 202 at Wed Jul 16 06:30:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4789784392 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:31:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:31:26 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:31:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:31:48 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835278277 DIIS: error= 5.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835278277 IErMin= 1 ErrMin= 5.85D-06 ErrMax= 5.85D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=7.36D-05 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.91835283622 Delta-E= -0.000000053446 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835283622 IErMin= 2 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.102D+01 Coeff: -0.167D-01 0.102D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.93D-05 DE=-5.34D-08 OVMax= 4.79D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.91835283579 Delta-E= 0.000000000433 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.91835283622 IErMin= 2 ErrMin= 1.53D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.635D+00 0.402D+00 Coeff: -0.369D-01 0.635D+00 0.402D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=1.55D-05 DE= 4.33D-10 OVMax= 3.00D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835283791 Delta-E= -0.000000002129 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835283791 IErMin= 4 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.202D+00 0.191D+00 0.622D+00 Coeff: -0.156D-01 0.202D+00 0.191D+00 0.622D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.76D-06 DE=-2.13D-09 OVMax= 7.64D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.91835283799 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835283799 IErMin= 5 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.190D-01 0.511D-01 0.328D+00 0.605D+00 Coeff: -0.299D-02 0.190D-01 0.511D-01 0.328D+00 0.605D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=6.70D-07 DE=-7.46D-11 OVMax= 2.62D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835283801 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835283801 IErMin= 6 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.215D-01 0.549D-02 0.132D+00 0.391D+00 0.492D+00 Coeff: 0.564D-03-0.215D-01 0.549D-02 0.132D+00 0.391D+00 0.492D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.99D-07 DE=-2.36D-11 OVMax= 9.44D-07 Cycle 7 Pass 1 IDiag 1: E= -1268.91835283800 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1268.91835283801 IErMin= 7 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-03-0.179D-01-0.406D-02 0.398D-01 0.166D+00 0.292D+00 Coeff-Com: 0.523D+00 Coeff: 0.869D-03-0.179D-01-0.406D-02 0.398D-01 0.166D+00 0.292D+00 Coeff: 0.523D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.32D-07 DE= 7.73D-12 OVMax= 5.94D-07 SCF Done: E(RB+HF-LYP) = -1268.91835284 A.U. after 7 cycles Convg = 0.4692D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244864749025D+02 PE=-6.272169574531D+03 EE= 2.637285768351D+03 Leave Link 502 at Wed Jul 16 06:33:26 2008, MaxMem= 1009254400 cpu: 348.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:33:45 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:33:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:34:59 2008, MaxMem= 1009254400 cpu: 212.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.37874590D+00-5.60886536D-02 7.29729822D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006391 0.000000055 -0.000003134 2 6 -0.000000412 0.000000236 0.000004716 3 6 -0.000012183 -0.000006661 0.000000665 4 6 0.000003702 -0.000002361 0.000004532 5 6 0.000004345 -0.000004211 -0.000006917 6 7 0.000004470 0.000000220 -0.000000188 7 1 -0.000006387 -0.000005054 0.000003235 8 1 -0.000001690 0.000001872 -0.000004814 9 1 -0.000011701 -0.000002727 -0.000001236 10 1 0.000000282 -0.000004095 0.000001967 11 1 0.000005711 -0.000002345 -0.000002250 12 47 0.000008691 0.000005986 -0.000002972 13 47 -0.000003067 0.000006795 -0.000012085 14 47 -0.000001698 0.000009553 0.000001873 15 47 0.000018377 0.000004637 -0.000000098 16 47 0.000000940 0.000002588 0.000003334 17 47 -0.000002054 0.000003702 0.000013143 18 47 -0.000000934 -0.000008190 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018377 RMS 0.000005746 Leave Link 716 at Wed Jul 16 06:35:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015987 RMS 0.000004062 Search for a local minimum. Step number 59 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 Trust test= 1.26D+00 RLast= 1.62D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00039 0.00072 0.00321 0.00401 Eigenvalues --- 0.00710 0.00966 0.01133 0.01348 0.01655 Eigenvalues --- 0.01905 0.01935 0.02011 0.02019 0.02042 Eigenvalues --- 0.02114 0.02225 0.02697 0.02807 0.03650 Eigenvalues --- 0.05225 0.05779 0.06991 0.08021 0.08767 Eigenvalues --- 0.10564 0.13501 0.15992 0.16066 0.16159 Eigenvalues --- 0.16238 0.16524 0.22038 0.23077 0.23493 Eigenvalues --- 0.24015 0.27735 0.34966 0.35003 0.35314 Eigenvalues --- 0.35496 0.36318 0.41595 0.42443 0.45578 Eigenvalues --- 0.47029 0.53095 0.631201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.34032. Iteration 1 RMS(Cart)= 0.00038884 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65411 0.00001 0.00000 0.00001 0.00001 2.65412 R2 2.57312 0.00001 0.00000 0.00001 0.00001 2.57313 R3 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R4 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R5 2.05234 0.00001 0.00000 0.00001 0.00002 2.05236 R6 2.65748 0.00002 0.00000 0.00002 0.00002 2.65750 R7 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 R8 2.65615 0.00001 0.00000 0.00001 0.00001 2.65617 R9 2.05269 0.00000 0.00000 0.00000 0.00001 2.05270 R10 2.57051 0.00000 0.00000 0.00001 0.00001 2.57052 R11 2.05372 0.00001 0.00000 0.00001 0.00001 2.05373 R12 4.29910 0.00000 -0.00005 0.00001 -0.00003 4.29906 R13 5.62044 0.00001 0.00015 0.00005 0.00020 5.62064 R14 4.99239 0.00000 -0.00006 -0.00005 -0.00010 4.99229 R15 5.49743 0.00000 0.00004 0.00011 0.00014 5.49757 R16 5.40660 0.00000 -0.00008 -0.00004 -0.00012 5.40648 R17 5.30402 0.00001 0.00008 0.00009 0.00018 5.30420 R18 5.38018 0.00000 -0.00010 -0.00001 -0.00012 5.38006 R19 5.61400 0.00000 -0.00008 -0.00007 -0.00015 5.61385 R20 5.17519 0.00000 -0.00005 0.00000 -0.00004 5.17515 R21 5.11485 -0.00001 0.00007 -0.00006 0.00001 5.11486 A1 2.12988 0.00000 0.00000 0.00000 0.00001 2.12989 A2 2.12933 0.00000 0.00000 -0.00001 -0.00001 2.12932 A3 2.02396 0.00000 0.00000 0.00000 0.00000 2.02396 A4 2.07561 0.00000 0.00000 -0.00001 -0.00001 2.07560 A5 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A6 2.11936 0.00000 0.00000 0.00001 0.00001 2.11937 A7 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A8 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A9 2.10419 0.00000 0.00000 0.00000 0.00001 2.10419 A10 2.07679 0.00000 0.00000 0.00000 0.00001 2.07679 A11 2.13288 0.00000 0.00001 0.00001 0.00001 2.13289 A12 2.07352 0.00000 -0.00001 -0.00001 -0.00002 2.07350 A13 2.12962 0.00000 0.00000 -0.00001 -0.00001 2.12961 A14 2.10524 0.00000 -0.00001 0.00001 0.00000 2.10523 A15 2.04832 0.00000 0.00001 0.00000 0.00001 2.04832 A16 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A17 2.09947 0.00001 0.00001 0.00006 0.00007 2.09954 A18 2.10453 -0.00001 -0.00001 -0.00006 -0.00007 2.10446 A19 1.96555 0.00001 -0.00005 0.00015 0.00010 1.96565 A20 3.02833 0.00000 -0.00008 0.00013 0.00006 3.02838 A21 2.19778 -0.00001 0.00006 -0.00015 -0.00009 2.19769 A22 2.11881 0.00000 -0.00001 0.00000 -0.00002 2.11880 A23 2.26385 0.00000 0.00005 0.00003 0.00009 2.26394 A24 2.77291 0.00000 0.00004 -0.00012 -0.00008 2.77283 A25 1.83034 0.00000 0.00000 0.00002 0.00003 1.83037 A26 2.52917 0.00000 -0.00001 0.00007 0.00006 2.52923 A27 2.76998 -0.00001 0.00002 -0.00010 -0.00008 2.76990 A28 2.39813 0.00000 0.00001 -0.00009 -0.00008 2.39805 A29 2.84381 0.00000 0.00000 0.00008 0.00008 2.84389 D1 0.00319 0.00000 0.00001 0.00002 0.00002 0.00321 D2 -3.14118 0.00000 0.00001 0.00001 0.00002 -3.14117 D3 -3.13429 0.00000 0.00000 0.00002 0.00003 -3.13427 D4 0.00452 0.00000 0.00000 0.00002 0.00002 0.00455 D5 -0.00272 0.00000 0.00000 -0.00001 -0.00001 -0.00273 D6 -3.13714 0.00000 -0.00005 0.00000 -0.00005 -3.13718 D7 3.13499 0.00000 0.00000 -0.00002 -0.00002 3.13497 D8 0.00058 0.00000 -0.00004 -0.00001 -0.00005 0.00053 D9 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D10 3.13904 0.00000 0.00000 -0.00001 -0.00002 3.13902 D11 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13930 D12 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D13 -0.00238 0.00000 0.00000 -0.00002 -0.00002 -0.00241 D14 3.13581 0.00000 0.00000 -0.00003 -0.00003 3.13578 D15 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14122 D16 -0.00377 0.00000 0.00000 -0.00001 -0.00001 -0.00378 D17 0.00295 0.00000 0.00000 0.00003 0.00003 0.00298 D18 3.13787 0.00000 0.00001 0.00002 0.00003 3.13790 D19 -3.13537 0.00000 0.00000 0.00004 0.00004 -3.13533 D20 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D21 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D22 3.13400 0.00000 0.00004 -0.00002 0.00002 3.13402 D23 -3.13553 0.00000 0.00000 -0.00001 -0.00001 -3.13554 D24 -0.00114 0.00000 0.00004 -0.00002 0.00003 -0.00111 D25 0.08145 0.00000 -0.00003 0.00025 0.00021 0.08166 D26 0.00596 0.00000 0.00012 -0.00018 -0.00006 0.00590 D27 -3.01124 0.00000 -0.00004 0.00041 0.00037 -3.01087 D28 -3.05286 0.00000 -0.00008 0.00026 0.00018 -3.05268 D29 -3.12835 0.00000 0.00007 -0.00017 -0.00010 -3.12844 D30 0.13763 0.00000 -0.00008 0.00042 0.00034 0.13797 D31 0.26714 0.00000 -0.00001 0.00043 0.00042 0.26757 D32 -0.15210 0.00000 0.00013 -0.00038 -0.00025 -0.15234 D33 -2.82156 0.00000 -0.00001 0.00060 0.00059 -2.82097 D34 3.04239 0.00000 0.00013 -0.00021 -0.00008 3.04231 D35 2.92304 0.00000 0.00002 -0.00051 -0.00049 2.92256 D36 -0.41160 0.00000 0.00032 -0.00094 -0.00062 -0.41222 D37 -0.17365 0.00000 0.00010 -0.00035 -0.00025 -0.17390 D38 0.13725 0.00000 -0.00018 0.00032 0.00013 0.13738 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.017373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:35:21 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921314 0.412168 -0.352872 2 6 0 0.666446 0.684494 1.001199 3 6 0 1.749878 0.979259 1.852783 4 6 0 3.050775 0.990363 1.318754 5 6 0 3.229507 0.704467 -0.045790 6 7 0 2.182393 0.420712 -0.866368 7 1 0 1.582284 1.196388 2.905034 8 1 0 0.123851 0.185731 -1.054358 9 1 0 -0.355030 0.666764 1.369707 10 1 0 3.923517 1.215723 1.924935 11 1 0 4.222751 0.709079 -0.486870 12 47 0 2.526636 -0.020649 -3.071401 13 47 0 -0.013901 -0.354625 -4.581591 14 47 0 2.629945 -0.564177 -5.654622 15 47 0 5.112114 -0.368995 -4.358781 16 47 0 7.914332 -0.801886 -4.614972 17 47 0 7.102710 0.400831 -2.292362 18 47 0 7.089203 1.564877 0.151173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404502 0.000000 3 C 2.423432 1.409221 0.000000 4 C 2.768257 2.424752 1.406287 0.000000 5 C 2.346805 2.768730 2.422682 1.405582 0.000000 6 N 1.361643 2.419810 2.809417 2.419369 1.360262 7 H 3.415528 2.173794 1.087413 2.171451 3.415069 8 H 1.085958 2.183688 3.424196 3.853049 3.306267 9 H 2.158970 1.086060 2.182121 3.421523 3.854083 10 H 3.853223 3.426952 2.187654 1.086242 2.150997 11 H 3.317469 3.855160 3.414978 2.170928 1.086788 12 Ag 3.186658 4.532505 5.084363 4.535452 3.189693 13 Ag 4.398257 5.719282 6.803773 6.783458 5.675814 14 Ag 5.655194 7.050848 7.714781 7.156932 5.781690 15 Ag 5.849814 7.042953 7.190684 6.191234 4.826844 16 Ag 8.278992 9.288840 9.110698 7.878797 6.715214 17 Ag 6.478534 7.235572 6.794823 5.459477 4.487871 18 Ag 6.294891 6.538304 5.634431 4.242901 3.959338 6 7 8 9 10 6 N 0.000000 7 H 3.896829 0.000000 8 H 2.080422 4.338807 0.000000 9 H 3.391031 2.528026 2.517303 0.000000 10 H 3.384512 2.538177 4.937058 4.349206 0.000000 11 H 2.095289 4.326032 4.170962 4.940116 2.482546 12 Ag 2.274967 6.171771 3.143952 5.338537 5.333223 13 Ag 4.384945 7.810442 3.571040 6.047938 7.765574 14 Ag 4.908940 8.801415 5.292003 7.730879 7.892469 15 Ag 4.626429 8.226368 6.009135 7.986115 6.588564 16 Ag 6.957147 10.031870 8.622352 10.312887 7.922609 17 Ag 5.122828 7.623710 7.091079 8.312602 5.343867 18 Ag 5.140164 6.168119 7.202186 7.596581 3.645505 11 12 13 14 15 11 H 0.000000 12 Ag 3.176336 0.000000 13 Ag 5.987272 2.974314 0.000000 14 Ag 5.555527 2.641804 2.860984 0.000000 15 Ag 4.116419 2.909190 5.130875 2.806861 0.000000 16 Ag 5.740384 5.658640 7.940909 5.390930 2.847008 17 Ag 3.413060 4.661008 7.513816 5.678174 2.970722 18 Ag 3.058764 5.806539 8.748579 7.623983 5.290409 16 17 18 16 Ag 0.000000 17 Ag 2.738571 0.000000 18 Ag 5.385029 2.706668 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377051 0.0747917 0.0490239 Leave Link 202 at Wed Jul 16 06:35:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:35:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:35:59 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:36:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:36:21 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835274790 DIIS: error= 1.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835274790 IErMin= 1 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=5.95D-05 OVMax= 9.24D-05 Cycle 2 Pass 1 IDiag 1: E= -1268.91835284305 Delta-E= -0.000000095142 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91835284305 IErMin= 2 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-01 0.107D+01 Coeff: -0.746D-01 0.107D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=9.85D-06 DE=-9.51D-08 OVMax= 2.37D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.91835284424 Delta-E= -0.000000001189 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91835284424 IErMin= 3 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.524D+00 0.520D+00 Coeff: -0.439D-01 0.524D+00 0.520D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=7.70D-06 DE=-1.19D-09 OVMax= 2.03D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.91835284466 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91835284466 IErMin= 4 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.158D+00 0.337D+00 0.521D+00 Coeff: -0.155D-01 0.158D+00 0.337D+00 0.521D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=2.57D-06 DE=-4.29D-10 OVMax= 6.56D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.91835284480 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91835284480 IErMin= 5 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.238D-01 0.140D+00 0.315D+00 0.525D+00 Coeff: -0.336D-02 0.238D-01 0.140D+00 0.315D+00 0.525D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=9.53D-07 DE=-1.37D-10 OVMax= 1.61D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.91835284480 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91835284480 IErMin= 6 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.986D-02 0.406D-01 0.124D+00 0.314D+00 0.531D+00 Coeff: 0.239D-03-0.986D-02 0.406D-01 0.124D+00 0.314D+00 0.531D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.98D-07 DE=-1.36D-12 OVMax= 6.14D-07 Cycle 7 Pass 1 IDiag 1: E= -1268.91835284482 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91835284482 IErMin= 7 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.876D-02 0.408D-02 0.251D-01 0.976D-01 0.272D+00 Coeff-Com: 0.610D+00 Coeff: 0.572D-03-0.876D-02 0.408D-02 0.251D-01 0.976D-01 0.272D+00 Coeff: 0.610D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=1.06D-07 DE=-1.23D-11 OVMax= 3.82D-07 SCF Done: E(RB+HF-LYP) = -1268.91835284 A.U. after 7 cycles Convg = 0.4015D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244863450410D+02 PE=-6.272180718743D+03 EE= 2.637291419732D+03 Leave Link 502 at Wed Jul 16 06:38:00 2008, MaxMem= 1009254400 cpu: 349.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 06:38:19 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 06:38:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 06:39:34 2008, MaxMem= 1009254400 cpu: 211.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.37845071D+00-5.65088186D-02 7.29748721D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003209 0.000000432 -0.000003004 2 6 -0.000001284 -0.000001108 0.000000359 3 6 -0.000006097 -0.000005155 -0.000001377 4 6 -0.000000045 -0.000003114 0.000003172 5 6 0.000001035 -0.000002641 -0.000003713 6 7 0.000001290 0.000001043 0.000006229 7 1 -0.000004996 -0.000005812 0.000000726 8 1 -0.000000013 0.000001879 -0.000004212 9 1 -0.000005513 -0.000002162 -0.000002895 10 1 -0.000002469 -0.000005498 0.000002411 11 1 0.000000821 -0.000002344 0.000000044 12 47 0.000009165 0.000005418 -0.000001237 13 47 -0.000002500 0.000007290 -0.000010245 14 47 0.000004208 0.000008443 -0.000001998 15 47 0.000007432 0.000004985 -0.000001772 16 47 0.000004188 0.000001540 0.000001369 17 47 -0.000002062 0.000004981 0.000016254 18 47 0.000000049 -0.000008175 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016254 RMS 0.000004676 Leave Link 716 at Wed Jul 16 06:39:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008076 RMS 0.000002117 Search for a local minimum. Step number 60 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Trust test= 1.36D+00 RLast= 1.38D-03 DXMaxT set to 2.87D-01 Eigenvalues --- 0.00011 0.00041 0.00073 0.00321 0.00364 Eigenvalues --- 0.00706 0.00972 0.01131 0.01386 0.01638 Eigenvalues --- 0.01901 0.01936 0.02000 0.02018 0.02039 Eigenvalues --- 0.02114 0.02203 0.02328 0.02747 0.03610 Eigenvalues --- 0.05283 0.05781 0.06535 0.08012 0.08853 Eigenvalues --- 0.10498 0.12411 0.15989 0.16047 0.16090 Eigenvalues --- 0.16220 0.16511 0.22027 0.23095 0.23186 Eigenvalues --- 0.23704 0.27437 0.34963 0.35004 0.35294 Eigenvalues --- 0.35473 0.36347 0.41542 0.42442 0.45537 Eigenvalues --- 0.46501 0.52522 0.633281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.56876. Iteration 1 RMS(Cart)= 0.00016261 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65412 0.00000 0.00001 0.00001 0.00001 2.65414 R2 2.57313 0.00000 0.00001 0.00001 0.00001 2.57315 R3 2.05216 0.00000 0.00000 0.00000 0.00000 2.05217 R4 2.66304 0.00000 0.00000 0.00000 0.00000 2.66305 R5 2.05236 0.00000 0.00001 0.00001 0.00002 2.05237 R6 2.65750 0.00000 0.00001 0.00001 0.00002 2.65752 R7 2.05491 0.00000 0.00000 0.00000 0.00001 2.05492 R8 2.65617 0.00000 0.00001 0.00001 0.00001 2.65618 R9 2.05270 0.00000 0.00000 0.00000 0.00001 2.05271 R10 2.57052 0.00000 0.00001 0.00000 0.00001 2.57053 R11 2.05373 0.00000 0.00001 0.00001 0.00001 2.05374 R12 4.29906 0.00001 -0.00002 0.00004 0.00002 4.29908 R13 5.62064 0.00001 0.00011 0.00041 0.00052 5.62116 R14 4.99229 0.00000 -0.00006 0.00000 -0.00005 4.99223 R15 5.49757 0.00000 0.00008 -0.00010 -0.00002 5.49755 R16 5.40648 0.00000 -0.00007 -0.00015 -0.00022 5.40626 R17 5.30420 0.00000 0.00010 0.00007 0.00017 5.30436 R18 5.38006 0.00000 -0.00007 0.00002 -0.00005 5.38002 R19 5.61385 0.00000 -0.00009 0.00000 -0.00009 5.61376 R20 5.17515 0.00000 -0.00003 0.00008 0.00006 5.17521 R21 5.11486 -0.00001 0.00001 -0.00006 -0.00006 5.11480 A1 2.12989 0.00000 0.00000 0.00000 0.00000 2.12989 A2 2.12932 0.00000 -0.00001 0.00000 0.00000 2.12932 A3 2.02396 0.00000 0.00000 0.00000 0.00000 2.02396 A4 2.07560 0.00000 0.00000 0.00000 -0.00001 2.07560 A5 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A6 2.11937 0.00000 0.00001 0.00000 0.00001 2.11938 A7 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A8 2.10369 0.00000 0.00000 0.00000 -0.00001 2.10368 A9 2.10419 0.00000 0.00000 0.00000 0.00000 2.10419 A10 2.07679 0.00000 0.00000 0.00000 0.00000 2.07680 A11 2.13289 0.00000 0.00001 0.00000 0.00001 2.13290 A12 2.07350 0.00000 -0.00001 0.00000 -0.00001 2.07349 A13 2.12961 0.00000 0.00000 -0.00001 -0.00001 2.12960 A14 2.10523 0.00000 0.00000 0.00001 0.00001 2.10524 A15 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 A16 2.07916 0.00000 0.00000 0.00001 0.00001 2.07917 A17 2.09954 0.00000 0.00004 0.00003 0.00007 2.09961 A18 2.10446 -0.00001 -0.00004 -0.00004 -0.00008 2.10439 A19 1.96565 0.00000 0.00006 -0.00011 -0.00005 1.96560 A20 3.02838 0.00000 0.00003 -0.00020 -0.00017 3.02821 A21 2.19769 0.00000 -0.00005 0.00017 0.00011 2.19780 A22 2.11880 0.00000 -0.00001 -0.00006 -0.00007 2.11873 A23 2.26394 0.00000 0.00005 0.00009 0.00014 2.26408 A24 2.77283 0.00000 -0.00005 0.00008 0.00004 2.77287 A25 1.83037 0.00000 0.00002 -0.00005 -0.00004 1.83033 A26 2.52923 0.00000 0.00003 -0.00003 0.00000 2.52923 A27 2.76990 0.00000 -0.00005 0.00004 -0.00001 2.76989 A28 2.39805 0.00000 -0.00005 0.00001 -0.00003 2.39802 A29 2.84389 0.00000 0.00005 -0.00001 0.00004 2.84393 D1 0.00321 0.00000 0.00001 0.00000 0.00001 0.00322 D2 -3.14117 0.00000 0.00001 0.00000 0.00001 -3.14116 D3 -3.13427 0.00000 0.00002 -0.00001 0.00001 -3.13426 D4 0.00455 0.00000 0.00001 -0.00001 0.00001 0.00455 D5 -0.00273 0.00000 -0.00001 0.00001 0.00000 -0.00274 D6 -3.13718 0.00000 -0.00003 0.00006 0.00003 -3.13715 D7 3.13497 0.00000 -0.00001 0.00001 0.00000 3.13498 D8 0.00053 0.00000 -0.00003 0.00006 0.00004 0.00056 D9 -0.00054 0.00000 0.00000 0.00000 -0.00001 -0.00055 D10 3.13902 0.00000 -0.00001 0.00000 -0.00001 3.13901 D11 -3.13930 0.00000 0.00000 -0.00001 0.00000 -3.13931 D12 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D13 -0.00241 0.00000 -0.00001 0.00001 -0.00001 -0.00241 D14 3.13578 0.00000 -0.00002 0.00000 -0.00001 3.13577 D15 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D16 -0.00378 0.00000 -0.00001 0.00000 -0.00001 -0.00379 D17 0.00298 0.00000 0.00002 0.00000 0.00002 0.00299 D18 3.13790 0.00000 0.00001 -0.00001 0.00001 3.13791 D19 -3.13533 0.00000 0.00002 0.00000 0.00002 -3.13531 D20 -0.00041 0.00000 0.00002 0.00000 0.00002 -0.00039 D21 -0.00041 0.00000 -0.00001 0.00000 -0.00001 -0.00042 D22 3.13402 0.00000 0.00001 -0.00006 -0.00004 3.13397 D23 -3.13554 0.00000 -0.00001 0.00000 -0.00001 -3.13554 D24 -0.00111 0.00000 0.00001 -0.00005 -0.00004 -0.00115 D25 0.08166 0.00000 0.00012 -0.00030 -0.00018 0.08148 D26 0.00590 0.00000 -0.00004 -0.00070 -0.00074 0.00516 D27 -3.01087 0.00000 0.00021 -0.00031 -0.00009 -3.01096 D28 -3.05268 0.00000 0.00010 -0.00024 -0.00014 -3.05283 D29 -3.12844 0.00000 -0.00005 -0.00065 -0.00071 -3.12915 D30 0.13797 0.00000 0.00019 -0.00025 -0.00006 0.13791 D31 0.26757 0.00000 0.00024 -0.00044 -0.00020 0.26737 D32 -0.15234 0.00000 -0.00014 0.00021 0.00007 -0.15227 D33 -2.82097 0.00000 0.00034 -0.00045 -0.00011 -2.82108 D34 3.04231 0.00000 -0.00004 0.00020 0.00016 3.04247 D35 2.92256 0.00000 -0.00028 0.00036 0.00008 2.92264 D36 -0.41222 0.00000 -0.00035 0.00086 0.00051 -0.41171 D37 -0.17390 0.00000 -0.00014 0.00020 0.00005 -0.17385 D38 0.13738 0.00000 0.00008 -0.00045 -0.00037 0.13701 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-3.054298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3616 -DE/DX = 0.0 ! ! R3 R(1,8) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4056 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3603 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,12) 2.275 -DE/DX = 0.0 ! ! R13 R(12,13) 2.9743 -DE/DX = 0.0 ! ! R14 R(12,14) 2.6418 -DE/DX = 0.0 ! ! R15 R(12,15) 2.9092 -DE/DX = 0.0 ! ! R16 R(13,14) 2.861 -DE/DX = 0.0 ! ! R17 R(14,15) 2.8069 -DE/DX = 0.0 ! ! R18 R(15,16) 2.847 -DE/DX = 0.0 ! ! R19 R(15,17) 2.9707 -DE/DX = 0.0 ! ! R20 R(16,17) 2.7386 -DE/DX = 0.0 ! ! R21 R(17,18) 2.7067 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0338 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0013 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.9644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9233 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6455 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.906 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5326 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9915 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.2056 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.8026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0178 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.621 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.3602 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.1272 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.2947 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.5769 -DE/DX = 0.0 ! ! A19 A(6,12,13) 112.6233 -DE/DX = 0.0 ! ! A20 A(6,12,14) 173.5136 -DE/DX = 0.0 ! ! A21 A(6,12,15) 125.9182 -DE/DX = 0.0 ! ! A22 A(13,12,15) 121.3981 -DE/DX = 0.0 ! ! A23 A(13,14,15) 129.7143 -DE/DX = 0.0 ! ! A24 A(12,15,16) 158.8713 -DE/DX = 0.0 ! ! A25 A(12,15,17) 104.8723 -DE/DX = 0.0 ! ! A26 A(14,15,16) 144.9143 -DE/DX = 0.0 ! ! A27 A(14,15,17) 158.7035 -DE/DX = 0.0 ! ! A28 A(15,17,18) 137.398 -DE/DX = 0.0 ! ! A29 A(16,17,18) 162.9431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1838 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2604 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1567 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.7474 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6208 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0301 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0312 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.8526 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8689 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0148 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1378 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.6672 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9785 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.2165 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1706 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.7883 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.6412 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0234 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0235 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.566 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.6531 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0636 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 4.6788 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) 0.3382 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -172.5101 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -174.9059 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) -179.2465 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 7.9052 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) 15.3305 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -8.7285 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) -161.6294 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 174.3117 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 167.4501 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) -23.6184 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -9.9637 -DE/DX = 0.0 ! ! D38 D(14,15,17,18) 7.8713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 16 1.728 Angstoms. Leave Link 103 at Wed Jul 16 06:39:55 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921314 0.412168 -0.352872 2 6 0 0.666446 0.684494 1.001199 3 6 0 1.749878 0.979259 1.852783 4 6 0 3.050775 0.990363 1.318754 5 6 0 3.229507 0.704467 -0.045790 6 7 0 2.182393 0.420712 -0.866368 7 1 0 1.582284 1.196388 2.905034 8 1 0 0.123851 0.185731 -1.054358 9 1 0 -0.355030 0.666764 1.369707 10 1 0 3.923517 1.215723 1.924935 11 1 0 4.222751 0.709079 -0.486870 12 47 0 2.526636 -0.020649 -3.071401 13 47 0 -0.013901 -0.354625 -4.581591 14 47 0 2.629945 -0.564177 -5.654622 15 47 0 5.112114 -0.368995 -4.358781 16 47 0 7.914332 -0.801886 -4.614972 17 47 0 7.102710 0.400831 -2.292362 18 47 0 7.089203 1.564877 0.151173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404502 0.000000 3 C 2.423432 1.409221 0.000000 4 C 2.768257 2.424752 1.406287 0.000000 5 C 2.346805 2.768730 2.422682 1.405582 0.000000 6 N 1.361643 2.419810 2.809417 2.419369 1.360262 7 H 3.415528 2.173794 1.087413 2.171451 3.415069 8 H 1.085958 2.183688 3.424196 3.853049 3.306267 9 H 2.158970 1.086060 2.182121 3.421523 3.854083 10 H 3.853223 3.426952 2.187654 1.086242 2.150997 11 H 3.317469 3.855160 3.414978 2.170928 1.086788 12 Ag 3.186658 4.532505 5.084363 4.535452 3.189693 13 Ag 4.398257 5.719282 6.803773 6.783458 5.675814 14 Ag 5.655194 7.050848 7.714781 7.156932 5.781690 15 Ag 5.849814 7.042953 7.190684 6.191234 4.826844 16 Ag 8.278992 9.288840 9.110698 7.878797 6.715214 17 Ag 6.478534 7.235572 6.794823 5.459477 4.487871 18 Ag 6.294891 6.538304 5.634431 4.242901 3.959338 6 7 8 9 10 6 N 0.000000 7 H 3.896829 0.000000 8 H 2.080422 4.338807 0.000000 9 H 3.391031 2.528026 2.517303 0.000000 10 H 3.384512 2.538177 4.937058 4.349206 0.000000 11 H 2.095289 4.326032 4.170962 4.940116 2.482546 12 Ag 2.274967 6.171771 3.143952 5.338537 5.333223 13 Ag 4.384945 7.810442 3.571040 6.047938 7.765574 14 Ag 4.908940 8.801415 5.292003 7.730879 7.892469 15 Ag 4.626429 8.226368 6.009135 7.986115 6.588564 16 Ag 6.957147 10.031870 8.622352 10.312887 7.922609 17 Ag 5.122828 7.623710 7.091079 8.312602 5.343867 18 Ag 5.140164 6.168119 7.202186 7.596581 3.645505 11 12 13 14 15 11 H 0.000000 12 Ag 3.176336 0.000000 13 Ag 5.987272 2.974314 0.000000 14 Ag 5.555527 2.641804 2.860984 0.000000 15 Ag 4.116419 2.909190 5.130875 2.806861 0.000000 16 Ag 5.740384 5.658640 7.940909 5.390930 2.847008 17 Ag 3.413060 4.661008 7.513816 5.678174 2.970722 18 Ag 3.058764 5.806539 8.748579 7.623983 5.290409 16 17 18 16 Ag 0.000000 17 Ag 2.738571 0.000000 18 Ag 5.385029 2.706668 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377051 0.0747917 0.0490239 Leave Link 202 at Wed Jul 16 06:40:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30030 -10.17880 -10.17165 -10.16607 -10.15655 Alpha occ. eigenvalues -- -10.15023 -3.49074 -3.48671 -3.47408 -3.47272 Alpha occ. eigenvalues -- -3.46840 -3.45837 -3.45361 -2.13222 -2.12856 Alpha occ. eigenvalues -- -2.12847 -2.12639 -2.12408 -2.12317 -2.11492 Alpha occ. eigenvalues -- -2.11247 -2.11188 -2.11105 -2.11099 -2.10883 Alpha occ. eigenvalues -- -2.10806 -2.10604 -2.10458 -2.09860 -2.09558 Alpha occ. eigenvalues -- -2.09486 -2.09301 -2.09150 -2.08991 -0.89925 Alpha occ. eigenvalues -- -0.75508 -0.71310 -0.58077 -0.57724 -0.47766 Alpha occ. eigenvalues -- -0.43076 -0.41622 -0.37984 -0.36382 -0.34715 Alpha occ. eigenvalues -- -0.31365 -0.27363 -0.24957 -0.24706 -0.23920 Alpha occ. eigenvalues -- -0.23107 -0.22959 -0.22900 -0.22371 -0.22226 Alpha occ. eigenvalues -- -0.21795 -0.21711 -0.21380 -0.21186 -0.21094 Alpha occ. eigenvalues -- -0.20599 -0.20361 -0.20298 -0.20041 -0.19785 Alpha occ. eigenvalues -- -0.19747 -0.19342 -0.19180 -0.19093 -0.18822 Alpha occ. eigenvalues -- -0.18612 -0.18405 -0.18303 -0.18292 -0.18221 Alpha occ. eigenvalues -- -0.18203 -0.17720 -0.17707 -0.17602 -0.17556 Alpha occ. eigenvalues -- -0.17437 -0.17188 -0.16687 -0.15936 -0.12688 Alpha occ. eigenvalues -- -0.10242 -0.06308 -0.03405 Alpha virt. eigenvalues -- 0.01624 0.02178 0.03663 0.04064 0.05062 Alpha virt. eigenvalues -- 0.06158 0.07827 0.08203 0.08440 0.09144 Alpha virt. eigenvalues -- 0.09538 0.09806 0.11410 0.11466 0.11617 Alpha virt. eigenvalues -- 0.12291 0.12535 0.12878 0.13228 0.13749 Alpha virt. eigenvalues -- 0.14392 0.15402 0.15593 0.15727 0.16483 Alpha virt. eigenvalues -- 0.17565 0.18181 0.18429 0.18534 0.19273 Alpha virt. eigenvalues -- 0.19705 0.20169 0.20487 0.21402 0.21839 Alpha virt. eigenvalues -- 0.22049 0.22998 0.23139 0.23782 0.24185 Alpha virt. eigenvalues -- 0.24983 0.25764 0.26888 0.27246 0.28094 Alpha virt. eigenvalues -- 0.29378 0.29663 0.30639 0.32304 0.32919 Alpha virt. eigenvalues -- 0.34329 0.34511 0.37138 0.37616 0.38724 Alpha virt. eigenvalues -- 0.39741 0.41883 0.42916 0.43522 0.44441 Alpha virt. eigenvalues -- 0.44614 0.45923 0.47952 0.48254 0.49179 Alpha virt. eigenvalues -- 0.50831 0.51557 0.52983 0.54165 0.57281 Alpha virt. eigenvalues -- 0.60325 0.63059 0.63627 0.63927 0.64747 Alpha virt. eigenvalues -- 0.65587 0.67132 0.67647 0.68183 0.69637 Alpha virt. eigenvalues -- 0.70644 0.71388 0.72407 0.73093 0.73428 Alpha virt. eigenvalues -- 0.74847 0.75902 0.76206 0.77843 0.78244 Alpha virt. eigenvalues -- 0.79445 0.80125 0.80759 0.81162 0.83570 Alpha virt. eigenvalues -- 0.87000 0.88136 0.88673 0.88950 0.90403 Alpha virt. eigenvalues -- 0.93522 0.94561 0.95640 0.96893 0.98276 Alpha virt. eigenvalues -- 0.98613 0.99962 1.02358 1.05092 1.06990 Alpha virt. eigenvalues -- 1.09723 1.11951 1.14266 1.16144 1.18127 Alpha virt. eigenvalues -- 1.19991 1.23900 1.25539 1.27388 1.29130 Alpha virt. eigenvalues -- 1.35523 1.48049 1.53338 1.61294 1.78583 Alpha virt. eigenvalues -- 1.83545 1.97381 2.11596 2.26161 3.17313 Molecular Orbital Coefficients 84 85 86 87 88 O O O O O EIGENVALUES -- -0.15936 -0.12688 -0.10242 -0.06308 -0.03405 1 1 C 1S -0.00989 -0.00197 -0.00067 0.00543 0.00867 2 2S 0.02498 0.00436 0.00174 -0.01475 -0.01980 3 3S 0.03439 -0.01050 0.01951 -0.04201 -0.09495 4 4PX 0.03085 0.02562 -0.02859 -0.00536 0.02156 5 4PY -0.00788 0.00147 -0.00204 0.00442 0.00279 6 4PZ -0.04823 -0.00931 -0.00537 0.01354 0.03045 7 5PX -0.01418 -0.01401 -0.01881 -0.00545 0.02161 8 5PY 0.00045 -0.00116 -0.00090 0.00496 0.00468 9 5PZ 0.00914 -0.00294 0.00030 0.02049 0.02209 10 2 C 1S 0.00763 0.00407 -0.00033 0.00106 -0.00343 11 2S -0.01787 -0.01002 0.00094 -0.00307 0.00815 12 3S -0.04763 -0.01941 -0.00185 -0.00671 0.02457 13 4PX -0.00842 -0.00559 -0.00021 -0.00459 0.00638 14 4PY 0.01157 0.00447 -0.00076 0.00145 -0.00759 15 4PZ 0.05702 0.02345 -0.00715 -0.00858 -0.01378 16 5PX 0.00715 0.01044 -0.00043 0.00307 0.01096 17 5PY 0.00640 0.00493 -0.00004 0.00447 -0.00764 18 5PZ 0.02700 0.01782 -0.00385 0.00527 -0.01476 19 3 C 1S -0.00069 0.00172 -0.00079 0.00024 0.00068 20 2S 0.00229 -0.00353 0.00132 -0.00218 -0.00064 21 3S -0.01799 -0.02698 0.01509 0.01378 -0.01321 22 4PX 0.00209 -0.00097 -0.00557 0.00405 0.00684 23 4PY -0.00214 -0.00081 -0.00264 -0.00270 0.00965 24 4PZ -0.01164 0.00190 -0.00064 0.00082 0.00137 25 5PX 0.00057 0.00065 -0.00015 0.02030 0.00049 26 5PY -0.00195 -0.00309 0.00014 0.00024 0.00919 27 5PZ -0.01118 -0.01083 0.00819 0.00643 0.00473 28 4 C 1S 0.00717 0.00376 -0.00223 0.00542 0.00060 29 2S -0.01761 -0.00910 0.00543 -0.01200 -0.00204 30 3S -0.03811 -0.01914 0.00468 -0.06157 0.00685 31 4PX -0.00677 -0.00383 -0.00317 -0.02346 0.00717 32 4PY 0.01260 0.00399 -0.00668 -0.00942 0.00425 33 4PZ 0.05809 0.01988 -0.02489 -0.01832 0.01356 34 5PX -0.01880 -0.01043 0.00579 0.00460 -0.00173 35 5PY 0.00300 0.00265 -0.00440 -0.00910 0.00244 36 5PZ 0.02462 0.01446 -0.02443 -0.03804 0.01454 37 5 C 1S -0.00954 0.00047 0.00833 0.01032 -0.00665 38 2S 0.02359 -0.00258 -0.01981 -0.02678 0.01864 39 3S 0.02824 -0.01930 -0.05469 -0.07482 0.05838 40 4PX -0.00656 -0.03568 -0.02199 -0.05715 0.02659 41 4PY -0.01239 -0.00516 0.00461 -0.00251 -0.00713 42 4PZ -0.05382 -0.00990 0.02641 0.02303 -0.01483 43 5PX 0.01789 0.00296 -0.02612 -0.02498 0.02559 44 5PY 0.00446 0.00070 -0.00025 0.00326 -0.00559 45 5PZ 0.00970 0.00365 0.01223 0.01931 -0.01180 46 6 N 1S 0.02558 0.01815 -0.01152 -0.00089 -0.00189 47 2S -0.05863 -0.04133 0.02525 0.00040 0.00370 48 3S -0.08439 -0.06499 0.05402 0.01644 0.01300 49 4PX -0.02873 -0.01410 0.01326 0.01189 0.00185 50 4PY 0.03503 0.02175 -0.01015 -0.00214 0.00272 51 4PZ 0.17101 0.10462 -0.05309 0.01066 -0.00816 52 5PX -0.01147 -0.01441 0.01115 -0.00793 -0.02561 53 5PY 0.02069 0.01842 -0.00761 -0.00297 0.00035 54 5PZ 0.10000 0.08974 -0.04119 0.01166 -0.00729 55 7 H 1S -0.01333 -0.00218 0.00294 0.00482 0.00048 56 2S -0.01259 0.00662 -0.00054 0.00882 -0.00101 57 8 H 1S 0.02672 0.01024 0.00103 0.00088 -0.00807 58 2S 0.02955 0.01926 -0.01963 0.02095 0.03919 59 9 H 1S 0.01272 0.00781 -0.00466 0.00165 0.00015 60 2S 0.02454 0.01835 -0.00796 0.00654 0.00659 61 10 H 1S 0.01288 0.00774 -0.00406 -0.00287 -0.00006 62 2S 0.02214 0.01688 0.00351 0.03381 -0.01075 63 11 H 1S 0.02817 0.00617 -0.01302 -0.00571 0.00592 64 2S 0.02652 0.02195 0.01741 0.03517 -0.02037 65 12 Ag 1S 0.00147 -0.00033 -0.00148 0.00060 -0.00235 66 2S -0.11980 0.20008 -0.15492 0.03530 -0.08798 67 3S -0.02017 0.00303 0.03064 -0.00294 -0.02966 68 4PX -0.00275 -0.01386 -0.01705 0.01856 0.06522 69 4PY 0.00356 0.01151 -0.00862 -0.00026 -0.00244 70 4PZ 0.01820 0.05282 -0.04093 0.00361 -0.01084 71 5PX -0.00707 0.01950 0.03845 -0.04337 -0.13856 72 5PY -0.00157 -0.00681 0.00958 0.00498 0.00294 73 5PZ -0.00736 -0.02907 0.04696 0.01016 0.01136 74 6PX -0.03006 0.02394 0.02448 -0.04265 -0.04062 75 6PY -0.00060 0.00319 -0.00329 -0.00089 -0.00012 76 6PZ -0.00421 0.02059 -0.01342 -0.00069 0.00502 77 7D 0 0.42828 0.08279 0.01055 0.00575 0.01626 78 7D+1 -0.08911 -0.01438 0.03770 -0.03665 -0.08481 79 7D-1 0.12590 0.00958 0.00679 0.00289 0.00322 80 7D+2 -0.14010 -0.08086 0.00898 -0.00498 -0.01181 81 7D-2 -0.01955 -0.00034 0.00907 -0.01195 -0.01847 82 8D 0 0.12040 0.03056 -0.00047 0.00437 0.00370 83 8D+1 -0.02525 -0.00540 0.01380 -0.01154 -0.02505 84 8D-1 0.03634 0.00518 0.00083 0.00222 0.00088 85 8D+2 -0.03498 -0.02293 0.00295 -0.00127 -0.00248 86 8D-2 -0.00526 -0.00028 0.00319 -0.00320 -0.00547 87 13 Ag 1S 0.00081 -0.00394 0.00043 0.00114 0.00854 88 2S -0.02847 0.15775 -0.22464 0.13891 0.40173 89 3S -0.00819 0.07922 -0.05935 0.04681 0.19827 90 4PX 0.00352 -0.02703 0.02699 -0.00593 0.01010 91 4PY 0.00260 0.00073 -0.00019 -0.00030 -0.00021 92 4PZ 0.01301 0.00353 -0.00131 -0.00032 -0.00184 93 5PX -0.00263 0.03462 -0.02859 -0.00287 -0.05501 94 5PY -0.00619 -0.00091 0.00043 0.00058 0.00090 95 5PZ -0.03123 -0.00342 0.00088 0.00224 0.00823 96 6PX 0.00031 0.00540 0.00932 -0.01816 -0.09807 97 6PY -0.00517 0.00053 -0.00013 -0.00112 0.00096 98 6PZ -0.02242 0.00454 -0.00556 -0.00527 0.01454 99 7D 0 0.06900 0.06575 -0.02325 -0.00451 -0.02555 100 7D+1 0.40539 0.04614 -0.01745 0.00351 0.00316 101 7D-1 0.03597 -0.00647 0.01085 -0.00391 -0.00513 102 7D+2 0.01515 -0.14898 0.09189 -0.01116 0.01837 103 7D-2 0.08020 0.00884 -0.00246 -0.00073 0.00041 104 8D 0 0.01969 0.02071 -0.00824 -0.00087 -0.00558 105 8D+1 0.11328 0.01326 -0.00483 0.00075 -0.00009 106 8D-1 0.01036 -0.00163 0.00274 -0.00096 -0.00073 107 8D+2 0.00507 -0.04445 0.02676 -0.00262 0.00701 108 8D-2 0.02242 0.00251 -0.00060 -0.00024 -0.00001 109 14 Ag 1S -0.00039 -0.00159 -0.00230 -0.00006 -0.00228 110 2S -0.03587 0.30371 -0.25431 0.01127 -0.11138 111 3S -0.00835 0.04799 0.01399 0.02317 -0.02801 112 4PX -0.00239 -0.00785 -0.01649 0.02786 0.07126 113 4PY -0.00364 -0.00642 0.00427 -0.00194 0.00246 114 4PZ -0.01381 -0.03228 0.02118 -0.00400 0.01235 115 5PX 0.01098 0.01477 0.03243 -0.05775 -0.15121 116 5PY 0.00898 0.00617 -0.00218 0.00397 -0.00182 117 5PZ 0.03598 0.02987 -0.00902 0.01003 -0.00938 118 6PX 0.02518 -0.00634 0.04821 -0.00243 -0.08910 119 6PY 0.00082 -0.00016 0.00193 -0.00135 -0.00035 120 6PZ 0.00135 -0.00897 0.01870 -0.00673 -0.00473 121 7D 0 -0.26999 -0.08654 0.04101 -0.01521 0.03305 122 7D+1 -0.00346 -0.02030 -0.02468 0.02780 0.07790 123 7D-1 -0.06877 -0.04275 0.02124 -0.00576 0.00752 124 7D+2 0.18176 -0.04539 0.02745 0.00795 -0.02104 125 7D-2 -0.01020 -0.00249 -0.00593 0.00150 0.01502 126 8D 0 -0.07071 -0.01954 0.00797 -0.00393 0.00728 127 8D+1 -0.00037 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0.00366 -0.00023 0.03271 0.03693 212 7D+2 0.00000 -0.00101 -0.00699 -0.01069 -0.00830 213 7D-2 0.00065 -0.00019 0.00867 -0.00207 0.00598 214 8D 0 0.00158 0.00040 0.00083 0.00382 0.01525 215 8D+1 0.00000 0.00006 0.00571 -0.00001 -0.00156 216 8D-1 -0.00065 0.00158 -0.00020 0.00896 0.01044 217 8D+2 0.00057 -0.00037 -0.00220 -0.00293 -0.00245 218 8D-2 0.00011 0.00008 0.00224 -0.00068 0.00168 206 207 208 209 210 206 6PX 0.00506 207 6PY -0.00035 0.00391 208 6PZ -0.00136 0.00502 0.01378 209 7D 0 -0.00404 0.00182 0.06835 1.48453 210 7D+1 0.05151 -0.00246 0.00379 -0.00018 1.49316 211 7D-1 0.00702 0.04973 0.04065 -0.00891 -0.00097 212 7D+2 0.02633 -0.01591 -0.00941 0.00252 0.00036 213 7D-2 0.04079 0.00298 -0.00052 0.00109 -0.00428 214 8D 0 -0.00125 0.00049 0.01970 0.42385 0.00026 215 8D+1 0.01498 -0.00070 0.00103 -0.00019 0.43118 216 8D-1 0.00190 0.01434 0.01177 -0.00679 0.00027 217 8D+2 0.00749 -0.00450 -0.00249 0.00124 -0.00062 218 8D-2 0.01180 0.00087 -0.00001 -0.00010 -0.00236 211 212 213 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0.00000 216 8D-1 0.00002 -0.00051 0.00000 -0.00006 0.00000 217 8D+2 0.00028 -0.00008 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 191 192 193 194 195 191 7D-2 1.50948 192 8D 0 0.00000 0.11583 193 8D+1 0.00000 0.00000 0.11435 194 8D-1 0.00000 0.00000 0.00000 0.11508 195 8D+2 0.00000 0.00000 0.00000 0.00000 0.11732 196 8D-2 0.17888 0.00000 0.00000 0.00000 0.00000 197 18 Ag 1S 0.00000 0.00019 0.00000 0.00017 0.00001 198 2S 0.00000 0.00179 0.00000 0.00165 0.00007 199 3S 0.00000 0.00132 0.00000 0.00091 0.00011 200 4PX 0.00000 0.00000 -0.00009 0.00000 0.00000 201 4PY 0.00000 -0.00025 0.00000 0.00001 0.00000 202 4PZ 0.00000 -0.00021 0.00000 -0.00041 -0.00003 203 5PX 0.00030 0.00000 0.00252 0.00000 0.00000 204 5PY 0.00000 0.00300 0.00000 0.00021 0.00023 205 5PZ 0.00000 0.00030 0.00000 0.00256 0.00036 206 6PX -0.00001 0.00000 -0.00029 0.00000 0.00000 207 6PY 0.00000 0.00010 0.00000 -0.00016 -0.00005 208 6PZ 0.00000 -0.00034 0.00000 -0.00001 0.00002 209 7D 0 0.00000 -0.00001 0.00000 -0.00024 -0.00005 210 7D+1 -0.00002 0.00000 -0.00021 0.00000 0.00000 211 7D-1 0.00000 -0.00023 0.00000 0.00000 0.00000 212 7D+2 0.00000 -0.00005 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00013 0.00007 215 8D+1 -0.00006 0.00000 -0.00001 0.00000 0.00000 216 8D-1 0.00000 0.00018 0.00000 0.00000 0.00007 217 8D+2 0.00000 0.00006 0.00000 0.00009 0.00002 218 8D-2 -0.00001 0.00000 0.00017 0.00000 0.00000 196 197 198 199 200 196 8D-2 0.11819 197 18 Ag 1S 0.00000 1.97648 198 2S 0.00000 0.00352 0.53840 199 3S 0.00000 0.00647 0.17338 0.16641 200 4PX -0.00002 0.00000 0.00000 0.00000 1.99580 201 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 202 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 203 5PX 0.00061 0.00000 0.00000 0.00000 0.00223 204 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 6PX -0.00004 0.00000 0.00000 0.00000 -0.00017 207 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 -0.00003 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00018 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 4PY 1.99627 202 4PZ 0.00000 1.99758 203 5PX 0.00000 0.00000 0.00342 204 5PY 0.00190 0.00000 0.00000 0.00439 205 5PZ 0.00000 0.00098 0.00000 0.00000 0.01005 206 6PX 0.00000 0.00000 0.00037 0.00000 0.00000 207 6PY -0.00016 0.00000 0.00000 0.00118 0.00000 208 6PZ 0.00000 -0.00012 0.00000 0.00000 0.00492 209 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 210 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00506 207 6PY 0.00000 0.00391 208 6PZ 0.00000 0.00000 0.01378 209 7D 0 0.00000 0.00000 0.00000 1.48453 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.49316 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.17961 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.18272 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.48787 212 7D+2 0.00000 1.49845 213 7D-2 0.00000 0.00000 1.50034 214 8D 0 0.00000 0.00000 0.00000 0.12114 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.12459 216 8D-1 0.17985 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.18337 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.18401 0.00000 0.00000 216 217 218 216 8D-1 0.12119 217 8D+2 0.00000 0.12503 218 8D-2 0.00000 0.00000 0.12573 Gross orbital populations: 1 1 1 C 1S 1.99814 2 2S 0.76157 3 3S 0.48852 4 4PX 0.89373 5 4PY 0.74114 6 4PZ 0.94402 7 5PX 0.10728 8 5PY 0.19695 9 5PZ 0.05244 10 2 C 1S 1.99818 11 2S 0.74657 12 3S 0.50516 13 4PX 0.94502 14 4PY 0.76517 15 4PZ 0.91477 16 5PX 0.11235 17 5PY 0.24096 18 5PZ -0.03524 19 3 C 1S 1.99818 20 2S 0.75331 21 3S 0.50003 22 4PX 0.92834 23 4PY 0.72917 24 4PZ 0.94118 25 5PX -0.05053 26 5PY 0.23403 27 5PZ 0.14959 28 4 C 1S 1.99820 29 2S 0.74885 30 3S 0.51779 31 4PX 0.94311 32 4PY 0.75392 33 4PZ 0.92527 34 5PX 0.03191 35 5PY 0.23505 36 5PZ 0.02724 37 5 C 1S 1.99816 38 2S 0.76478 39 3S 0.50112 40 4PX 0.94563 41 4PY 0.71741 42 4PZ 0.91046 43 5PX 0.11025 44 5PY 0.18086 45 5PZ 0.03494 46 6 N 1S 1.99874 47 2S 0.85941 48 3S 0.75613 49 4PX 0.96516 50 4PY 0.87805 51 4PZ 1.12902 52 5PX -0.07150 53 5PY 0.33994 54 5PZ 0.33870 55 7 H 1S 0.52273 56 2S 0.24793 57 8 H 1S 0.51838 58 2S 0.21814 59 9 H 1S 0.52106 60 2S 0.25283 61 10 H 1S 0.51654 62 2S 0.23776 63 11 H 1S 0.51209 64 2S 0.19819 65 12 Ag 1S 1.98494 66 2S 0.57659 67 3S 0.02795 68 4PX 1.99857 69 4PY 1.99797 70 4PZ 1.99918 71 5PX 0.21450 72 5PY 0.02713 73 5PZ 0.12105 74 6PX 0.10605 75 6PY 0.00444 76 6PZ -0.03654 77 7D 0 1.65070 78 7D+1 1.68424 79 7D-1 1.68145 80 7D+2 1.68485 81 7D-2 1.69266 82 8D 0 0.28937 83 8D+1 0.29442 84 8D-1 0.29595 85 8D+2 0.29498 86 8D-2 0.29950 87 13 Ag 1S 1.98896 88 2S 0.90920 89 3S 0.37017 90 4PX 1.99780 91 4PY 1.99772 92 4PZ 1.99765 93 5PX 0.06388 94 5PY 0.01037 95 5PZ 0.01371 96 6PX 0.06405 97 6PY -0.00013 98 6PZ -0.00387 99 7D 0 1.68068 100 7D+1 1.66004 101 7D-1 1.68472 102 7D+2 1.67475 103 7D-2 1.67763 104 8D 0 0.31140 105 8D+1 0.30451 106 8D-1 0.31090 107 8D+2 0.30229 108 8D-2 0.31070 109 14 Ag 1S 1.98618 110 2S 0.72434 111 3S 0.08057 112 4PX 1.99838 113 4PY 1.99786 114 4PZ 1.99745 115 5PX 0.23510 116 5PY 0.02212 117 5PZ 0.03371 118 6PX 0.12480 119 6PY 0.00060 120 6PZ -0.01087 121 7D 0 1.66362 122 7D+1 1.67959 123 7D-1 1.68490 124 7D+2 1.67834 125 7D-2 1.68980 126 8D 0 0.30132 127 8D+1 0.29767 128 8D-1 0.30339 129 8D+2 0.29736 130 8D-2 0.30158 131 15 Ag 1S 1.98667 132 2S 0.77346 133 3S 0.02181 134 4PX 1.99872 135 4PY 1.99790 136 4PZ 1.99793 137 5PX 0.23140 138 5PY 0.02350 139 5PZ 0.04543 140 6PX 0.18998 141 6PY 0.00687 142 6PZ 0.03626 143 7D 0 1.68275 144 7D+1 1.65494 145 7D-1 1.69003 146 7D+2 1.67204 147 7D-2 1.67848 148 8D 0 0.30143 149 8D+1 0.29906 150 8D-1 0.30109 151 8D+2 0.29687 152 8D-2 0.30262 153 16 Ag 1S 1.98794 154 2S 0.86556 155 3S 0.25013 156 4PX 1.99773 157 4PY 1.99773 158 4PZ 1.99759 159 5PX 0.05190 160 5PY 0.01815 161 5PZ 0.02956 162 6PX 0.03583 163 6PY 0.00098 164 6PZ 0.00663 165 7D 0 1.67330 166 7D+1 1.67688 167 7D-1 1.67890 168 7D+2 1.67543 169 7D-2 1.68231 170 8D 0 0.30447 171 8D+1 0.30781 172 8D-1 0.30473 173 8D+2 0.30321 174 8D-2 0.30754 175 17 Ag 1S 1.98635 176 2S 0.70233 177 3S 0.11443 178 4PX 1.99790 179 4PY 1.99795 180 4PZ 1.99825 181 5PX 0.05874 182 5PY 0.06252 183 5PZ 0.20685 184 6PX 0.00720 185 6PY 0.03642 186 6PZ 0.14348 187 7D 0 1.67162 188 7D+1 1.67346 189 7D-1 1.67477 190 7D+2 1.68914 191 7D-2 1.69012 192 8D 0 0.30221 193 8D+1 0.29900 194 8D-1 0.30077 195 8D+2 0.30073 196 8D-2 0.30122 197 18 Ag 1S 1.98810 198 2S 0.90872 199 3S 0.39637 200 4PX 1.99765 201 4PY 1.99764 202 4PZ 1.99741 203 5PX 0.01460 204 5PY 0.01301 205 5PZ 0.01927 206 6PX 0.00306 207 6PY 0.00342 208 6PZ 0.01430 209 7D 0 1.66889 210 7D+1 1.67769 211 7D-1 1.67198 212 7D+2 1.68287 213 7D-2 1.68496 214 8D 0 0.30870 215 8D+1 0.31192 216 8D-1 0.30828 217 8D+2 0.31138 218 8D-2 0.31154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299783 0.442097 -0.070400 -0.020135 -0.192483 0.441046 2 C 0.442097 5.112294 0.518530 -0.054521 -0.021518 -0.049314 3 C -0.070400 0.518530 5.043293 0.509892 -0.066206 -0.034264 4 C -0.020135 -0.054521 0.509892 5.091257 0.445936 -0.045050 5 C -0.192483 -0.021518 -0.066206 0.445936 5.321864 0.412148 6 N 0.441046 -0.049314 -0.034264 -0.045050 0.412148 6.426126 7 H 0.003892 -0.026586 0.320821 -0.023176 0.004240 -0.000156 8 H 0.321073 -0.044964 0.004241 -0.000961 0.005816 -0.021644 9 H -0.015889 0.312360 -0.019704 0.003554 0.000609 0.003650 10 H 0.000657 0.003759 -0.025205 0.313781 -0.016973 0.003611 11 H 0.004719 -0.000784 0.004867 -0.039456 0.319238 -0.022388 12 Ag -0.019489 -0.000535 -0.003598 0.001367 -0.019468 0.077408 13 Ag -0.007037 0.001499 0.000046 0.000379 -0.003848 0.002018 14 Ag 0.000197 0.000156 -0.000184 0.000083 -0.000841 -0.003436 15 Ag -0.004365 0.000470 0.000172 0.001110 0.001412 0.005590 16 Ag 0.000084 -0.000031 0.000019 -0.000033 -0.001046 0.000092 17 Ag 0.000531 -0.000326 0.000537 -0.002854 -0.008007 -0.002186 18 Ag -0.000485 0.000362 0.000443 0.000166 -0.017272 0.000386 7 8 9 10 11 12 1 C 0.003892 0.321073 -0.015889 0.000657 0.004719 -0.019489 2 C -0.026586 -0.044964 0.312360 0.003759 -0.000784 -0.000535 3 C 0.320821 0.004241 -0.019704 -0.025205 0.004867 -0.003598 4 C -0.023176 -0.000961 0.003554 0.313781 -0.039456 0.001367 5 C 0.004240 0.005816 0.000609 -0.016973 0.319238 -0.019468 6 N -0.000156 -0.021644 0.003650 0.003611 -0.022388 0.077408 7 H 0.493521 -0.000068 -0.001268 -0.001379 -0.000060 0.000729 8 H -0.000068 0.453985 0.001661 0.000002 -0.000083 0.013232 9 H -0.001268 0.001661 0.487015 -0.000085 0.000002 0.002209 10 H -0.001379 0.000002 -0.000085 0.463139 0.000998 0.000262 11 H -0.000060 -0.000083 0.000002 0.000998 0.415338 0.007487 12 Ag 0.000729 0.013232 0.002209 0.000262 0.007487 18.547769 13 Ag -0.000048 0.003940 -0.000228 0.000046 0.000518 0.112440 14 Ag 0.000012 -0.000431 0.000006 -0.000026 0.000328 0.049565 15 Ag -0.000004 0.000760 0.000049 0.000503 -0.004831 0.082426 16 Ag 0.000001 -0.000028 -0.000001 0.000021 0.000563 0.011629 17 Ag -0.000152 -0.000073 0.000063 -0.000367 0.010376 0.032223 18 Ag 0.000340 0.000063 -0.000111 0.011556 0.013449 -0.005711 13 14 15 16 17 18 1 C -0.007037 0.000197 -0.004365 0.000084 0.000531 -0.000485 2 C 0.001499 0.000156 0.000470 -0.000031 -0.000326 0.000362 3 C 0.000046 -0.000184 0.000172 0.000019 0.000537 0.000443 4 C 0.000379 0.000083 0.001110 -0.000033 -0.002854 0.000166 5 C -0.003848 -0.000841 0.001412 -0.001046 -0.008007 -0.017272 6 N 0.002018 -0.003436 0.005590 0.000092 -0.002186 0.000386 7 H -0.000048 0.000012 -0.000004 0.000001 -0.000152 0.000340 8 H 0.003940 -0.000431 0.000760 -0.000028 -0.000073 0.000063 9 H -0.000228 0.000006 0.000049 -0.000001 0.000063 -0.000111 10 H 0.000046 -0.000026 0.000503 0.000021 -0.000367 0.011556 11 H 0.000518 0.000328 -0.004831 0.000563 0.010376 0.013449 12 Ag 0.112440 0.049565 0.082426 0.011629 0.032223 -0.005711 13 Ag 18.985422 0.180550 0.052033 -0.000759 0.000415 -0.000263 14 Ag 0.180550 18.705532 0.149608 0.003647 0.000450 0.002611 15 Ag 0.052033 0.149608 18.712703 0.110776 0.036466 0.044372 16 Ag -0.000759 0.003647 0.110776 18.842478 0.165128 0.021775 17 Ag 0.000415 0.000450 0.036466 0.165128 18.764833 0.218417 18 Ag -0.000263 0.002611 0.044372 0.021775 0.218417 19.001673 Mulliken atomic charges: 1 1 C -0.183798 2 C -0.192952 3 C -0.183300 4 C -0.181341 5 C -0.163603 6 N -0.193637 7 H 0.229340 8 H 0.263477 9 H 0.226106 10 H 0.245700 11 H 0.289717 12 Ag 0.110052 13 Ag -0.327121 14 Ag -0.087828 15 Ag -0.189249 16 Ag -0.154316 17 Ag -0.215476 18 Ag -0.291772 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079679 2 C 0.033154 3 C 0.046040 4 C 0.064359 5 C 0.126114 6 N -0.193637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.110052 13 Ag -0.327121 14 Ag -0.087828 15 Ag -0.189249 16 Ag -0.154316 17 Ag -0.215476 18 Ag -0.291772 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 23007.6929 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.8376 Y= -0.1436 Z= 18.5484 Tot= 30.2042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -367.3151 YY= -192.7264 ZZ= -256.2934 XY= -9.7666 XZ= 55.1500 YZ= -4.7489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2035 YY= 79.3852 ZZ= 15.8183 XY= -9.7666 XZ= 55.1500 YZ= -4.7489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3644.9961 YYY= -81.2664 ZZZ= 1823.4911 XYY= -800.0848 XXY= -94.1557 XXZ= 920.3754 XZZ= -975.2846 YZZ= 8.6545 YYZ= 508.4685 XYZ= -23.2300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-38006.9855 YYYY= -939.5047 ZZZZ=-15513.0881 XXXY= -968.0867 XXXZ= 9065.3615 YYYX= -523.5877 YYYZ= -691.6517 ZZZX= 6880.5612 ZZZY= -748.5231 XXYY= -5041.4583 XXZZ= -8765.1843 YYZZ= -2570.4844 XXYZ= -442.6735 YYXZ= 2022.9062 ZZXY= -34.8928 N-N= 1.741484601125D+03 E-N=-6.272180715243D+03 KE= 6.244863450410D+02 Orbital energies and kinetic energies (alpha): 1 2 84 O -0.15936 3.39716 85 O -0.12688 0.84992 86 O -0.10242 0.56999 87 O -0.06308 0.43856 88 O -0.03405 0.48566 89 V 0.01624 1.52938 90 V 0.02178 0.47796 91 V 0.03663 1.36108 92 V 0.04064 0.44782 93 V 0.05062 0.41290 Total kinetic energy from orbitals= 6.244863450410D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 06:40:18 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-A086\FOpt\RB3LYP\LANL2DZ\C5H5Ag7N1(1-)\VASILIY.ZNAMENSKIY\16- Jul-2008\0\\#P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman\\pAg7Zm 1\\-1,1\C,0.9213143439,0.4121682228,-0.3528717064\C,0.6664464225,0.684 4937514,1.0011992695\C,1.7498779053,0.9792592397,1.8527826963\C,3.0507 752896,0.9903632017,1.3187541716\C,3.2295070558,0.7044669893,-0.045789 616\N,2.1823934953,0.4207119999,-0.8663675509\H,1.5822838551,1.1963883 655,2.9050343475\H,0.1238506263,0.185730522,-1.0543582631\H,-0.3550297 347,0.6667635877,1.3697071802\H,3.9235170373,1.2157230127,1.9249351737 \H,4.22275149,0.7090786724,-0.4868697591\Ag,2.5266362391,-0.0206486415 ,-3.0714007735\Ag,-0.0139012374,-0.3546252949,-4.5815905335\Ag,2.62994 45281,-0.5641772376,-5.6546220291\Ag,5.112113979,-0.3689948553,-4.3587 807731\Ag,7.9143315376,-0.8018862961,-4.6149716065\Ag,7.1027099728,0.4 008307022,-2.2923622912\Ag,7.0892031945,1.5648770582,0.1511730637\\Ver sion=AM64L-G03RevD.02\HF=-1268.9183528\RMSD=4.015e-09\RMSF=4.676e-06\T hermal=0.\Dipole=-1.8482551,0.2328386,2.5160458\PG=C01 [X(C5H5Ag7N1)]\ \@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Leave Link 9999 at Wed Jul 16 06:40:29 2008, MaxMem= 1009254400 cpu: 0.6 Job cpu time: 0 days 5 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 06:40:29 2008. (Enter /share/apps//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 Wed Jul 16 06:40:31 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ------- pAg7Zm1 ------- Redundant internal coordinates taken from checkpoint file: pAg7Zm1.chk Charge = -1 Multiplicity = 1 C,0,0.9213143439,0.4121682228,-0.3528717064 C,0,0.6664464225,0.6844937514,1.0011992695 C,0,1.7498779053,0.9792592397,1.8527826963 C,0,3.0507752896,0.9903632017,1.3187541716 C,0,3.2295070558,0.7044669893,-0.045789616 N,0,2.1823934953,0.4207119999,-0.8663675509 H,0,1.5822838551,1.1963883655,2.9050343475 H,0,0.1238506263,0.185730522,-1.0543582631 H,0,-0.3550297347,0.6667635877,1.3697071802 H,0,3.9235170373,1.2157230127,1.9249351737 H,0,4.22275149,0.7090786724,-0.4868697591 Ag,0,2.5266362391,-0.0206486415,-3.0714007735 Ag,0,-0.0139012374,-0.3546252949,-4.5815905335 Ag,0,2.6299445281,-0.5641772376,-5.6546220291 Ag,0,5.112113979,-0.3689948553,-4.3587807731 Ag,0,7.9143315376,-0.8018862961,-4.6149716065 Ag,0,7.1027099728,0.4008307022,-2.2923622912 Ag,0,7.0892031945,1.5648770582,0.1511730637 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 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Wed Jul 16 06:40:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3616 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4056 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0862 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3603 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.275 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.9743 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.6418 calculate D2E/DX2 analytically ! ! R15 R(12,15) 2.9092 calculate D2E/DX2 analytically ! ! R16 R(13,14) 2.861 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.8069 calculate D2E/DX2 analytically ! ! R18 R(15,16) 2.847 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.9707 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.7386 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.7067 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0338 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0013 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 115.9644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9233 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6455 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.431 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.906 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5326 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9915 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.2056 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.8026 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0178 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.621 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.3602 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.1272 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.2947 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.5769 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 112.6233 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 173.5136 calculate D2E/DX2 analytically ! ! A21 A(6,12,15) 125.9182 calculate D2E/DX2 analytically ! ! A22 A(13,12,15) 121.3981 calculate D2E/DX2 analytically ! ! A23 A(13,14,15) 129.7143 calculate D2E/DX2 analytically ! ! A24 A(12,15,16) 158.8713 calculate D2E/DX2 analytically ! ! A25 A(12,15,17) 104.8723 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 144.9143 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 158.7035 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 137.398 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 162.9431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1838 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9755 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2604 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1567 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7474 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6208 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0301 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0312 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.8526 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8689 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0148 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1378 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.6672 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.9785 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) -0.2165 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1706 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.7883 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.6412 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0234 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0235 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 179.566 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.6531 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0636 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 4.6788 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) 0.3382 calculate D2E/DX2 analytically ! ! D27 D(1,6,12,15) -172.5101 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,13) -174.9059 calculate D2E/DX2 analytically ! ! D29 D(5,6,12,14) -179.2465 calculate D2E/DX2 analytically ! ! D30 D(5,6,12,15) 7.9052 calculate D2E/DX2 analytically ! ! D31 D(6,12,15,16) 15.3305 calculate D2E/DX2 analytically ! ! D32 D(6,12,15,17) -8.7285 calculate D2E/DX2 analytically ! ! D33 D(13,12,15,16) -161.6294 calculate D2E/DX2 analytically ! ! D34 D(13,12,15,17) 174.3117 calculate D2E/DX2 analytically ! ! D35 D(13,14,15,16) 167.4501 calculate D2E/DX2 analytically ! ! D36 D(13,14,15,17) -23.6184 calculate D2E/DX2 analytically ! ! D37 D(12,15,17,18) -9.9637 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,18) 7.8713 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 Wed Jul 16 06:40:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Wed Jul 16 06:41:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921314 0.412168 -0.352872 2 6 0 0.666446 0.684494 1.001199 3 6 0 1.749878 0.979259 1.852783 4 6 0 3.050775 0.990363 1.318754 5 6 0 3.229507 0.704467 -0.045790 6 7 0 2.182393 0.420712 -0.866368 7 1 0 1.582284 1.196388 2.905034 8 1 0 0.123851 0.185731 -1.054358 9 1 0 -0.355030 0.666764 1.369707 10 1 0 3.923517 1.215723 1.924935 11 1 0 4.222751 0.709079 -0.486870 12 47 0 2.526636 -0.020649 -3.071401 13 47 0 -0.013901 -0.354625 -4.581591 14 47 0 2.629945 -0.564177 -5.654622 15 47 0 5.112114 -0.368995 -4.358781 16 47 0 7.914332 -0.801886 -4.614972 17 47 0 7.102710 0.400831 -2.292362 18 47 0 7.089203 1.564877 0.151173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404502 0.000000 3 C 2.423432 1.409221 0.000000 4 C 2.768257 2.424752 1.406287 0.000000 5 C 2.346805 2.768730 2.422682 1.405582 0.000000 6 N 1.361643 2.419810 2.809417 2.419369 1.360262 7 H 3.415528 2.173794 1.087413 2.171451 3.415069 8 H 1.085958 2.183688 3.424196 3.853049 3.306267 9 H 2.158970 1.086060 2.182121 3.421523 3.854083 10 H 3.853223 3.426952 2.187654 1.086242 2.150997 11 H 3.317469 3.855160 3.414978 2.170928 1.086788 12 Ag 3.186658 4.532505 5.084363 4.535452 3.189693 13 Ag 4.398257 5.719282 6.803773 6.783458 5.675814 14 Ag 5.655194 7.050848 7.714781 7.156932 5.781690 15 Ag 5.849814 7.042953 7.190684 6.191234 4.826844 16 Ag 8.278992 9.288840 9.110698 7.878797 6.715214 17 Ag 6.478534 7.235572 6.794823 5.459477 4.487871 18 Ag 6.294891 6.538304 5.634431 4.242901 3.959338 6 7 8 9 10 6 N 0.000000 7 H 3.896829 0.000000 8 H 2.080422 4.338807 0.000000 9 H 3.391031 2.528026 2.517303 0.000000 10 H 3.384512 2.538177 4.937058 4.349206 0.000000 11 H 2.095289 4.326032 4.170962 4.940116 2.482546 12 Ag 2.274967 6.171771 3.143952 5.338537 5.333223 13 Ag 4.384945 7.810442 3.571040 6.047938 7.765574 14 Ag 4.908940 8.801415 5.292003 7.730879 7.892469 15 Ag 4.626429 8.226368 6.009135 7.986115 6.588564 16 Ag 6.957147 10.031870 8.622352 10.312887 7.922609 17 Ag 5.122828 7.623710 7.091079 8.312602 5.343867 18 Ag 5.140164 6.168119 7.202186 7.596581 3.645505 11 12 13 14 15 11 H 0.000000 12 Ag 3.176336 0.000000 13 Ag 5.987272 2.974314 0.000000 14 Ag 5.555527 2.641804 2.860984 0.000000 15 Ag 4.116419 2.909190 5.130875 2.806861 0.000000 16 Ag 5.740384 5.658640 7.940909 5.390930 2.847008 17 Ag 3.413060 4.661008 7.513816 5.678174 2.970722 18 Ag 3.058764 5.806539 8.748579 7.623983 5.290409 16 17 18 16 Ag 0.000000 17 Ag 2.738571 0.000000 18 Ag 5.385029 2.706668 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(1-) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1377051 0.0747917 0.0490239 Leave Link 202 at Wed Jul 16 06:41:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:41:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:41:40 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 06:41:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAg7Zm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 16 06:42:02 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91835284481 DIIS: error= 7.91D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91835284481 IErMin= 1 ErrMin= 7.91D-09 ErrMax= 7.91D-09 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.25D-07 OVMax= 3.88D-07 SCF Done: E(RB+HF-LYP) = -1268.91835284 A.U. after 1 cycles Convg = 0.3567D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244863451358D+02 PE=-6.272180715338D+03 EE= 2.637291416232D+03 Leave Link 502 at Wed Jul 16 06:42:57 2008, MaxMem= 1009254400 cpu: 175.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.50288779D-01 Leave Link 801 at Wed Jul 16 06:43:07 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 06:43:27 2008, MaxMem= 1009254400 cpu: 34.9 (Enter /share/apps//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 Wed Jul 16 06:43:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 06:50:39 2008, MaxMem= 1009254400 cpu: 1640.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTT 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= 1009254236 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095560. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 57 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 54 vectors were produced by pass 5. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 355 with in-core refinement. Isotropic polarizability for W= 0.000000 590.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 07:03:21 2008, MaxMem= 1009254400 cpu: 2962.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30030 -10.17880 -10.17165 -10.16607 -10.15655 Alpha occ. eigenvalues -- -10.15023 -3.49074 -3.48671 -3.47408 -3.47272 Alpha occ. eigenvalues -- -3.46840 -3.45837 -3.45361 -2.13222 -2.12856 Alpha occ. eigenvalues -- -2.12847 -2.12639 -2.12408 -2.12317 -2.11492 Alpha occ. eigenvalues -- -2.11247 -2.11188 -2.11105 -2.11099 -2.10883 Alpha occ. eigenvalues -- -2.10806 -2.10604 -2.10458 -2.09860 -2.09558 Alpha occ. eigenvalues -- -2.09486 -2.09301 -2.09150 -2.08991 -0.89925 Alpha occ. eigenvalues -- -0.75508 -0.71310 -0.58077 -0.57724 -0.47766 Alpha occ. eigenvalues -- -0.43076 -0.41622 -0.37984 -0.36382 -0.34715 Alpha occ. eigenvalues -- -0.31365 -0.27363 -0.24957 -0.24706 -0.23920 Alpha occ. eigenvalues -- -0.23107 -0.22959 -0.22900 -0.22371 -0.22226 Alpha occ. eigenvalues -- -0.21795 -0.21711 -0.21380 -0.21186 -0.21094 Alpha occ. eigenvalues -- -0.20599 -0.20361 -0.20298 -0.20041 -0.19785 Alpha occ. eigenvalues -- -0.19747 -0.19342 -0.19180 -0.19093 -0.18822 Alpha occ. eigenvalues -- -0.18612 -0.18405 -0.18303 -0.18292 -0.18221 Alpha occ. eigenvalues -- -0.18203 -0.17720 -0.17707 -0.17602 -0.17556 Alpha occ. eigenvalues -- -0.17437 -0.17188 -0.16687 -0.15936 -0.12688 Alpha occ. eigenvalues -- -0.10242 -0.06308 -0.03405 Alpha virt. eigenvalues -- 0.01624 0.02178 0.03663 0.04064 0.05062 Alpha virt. eigenvalues -- 0.06158 0.07827 0.08203 0.08440 0.09144 Alpha virt. eigenvalues -- 0.09538 0.09806 0.11410 0.11466 0.11617 Alpha virt. eigenvalues -- 0.12291 0.12535 0.12878 0.13228 0.13749 Alpha virt. eigenvalues -- 0.14392 0.15402 0.15593 0.15727 0.16483 Alpha virt. eigenvalues -- 0.17565 0.18181 0.18429 0.18534 0.19273 Alpha virt. eigenvalues -- 0.19705 0.20169 0.20487 0.21402 0.21839 Alpha virt. eigenvalues -- 0.22049 0.22998 0.23139 0.23782 0.24185 Alpha virt. eigenvalues -- 0.24983 0.25764 0.26888 0.27246 0.28094 Alpha virt. eigenvalues -- 0.29378 0.29663 0.30639 0.32304 0.32919 Alpha virt. eigenvalues -- 0.34329 0.34511 0.37138 0.37616 0.38724 Alpha virt. eigenvalues -- 0.39741 0.41883 0.42916 0.43522 0.44441 Alpha virt. eigenvalues -- 0.44614 0.45923 0.47952 0.48254 0.49179 Alpha virt. eigenvalues -- 0.50831 0.51557 0.52983 0.54165 0.57281 Alpha virt. eigenvalues -- 0.60325 0.63059 0.63627 0.63927 0.64747 Alpha virt. eigenvalues -- 0.65587 0.67132 0.67647 0.68183 0.69637 Alpha virt. eigenvalues -- 0.70644 0.71388 0.72407 0.73093 0.73428 Alpha virt. eigenvalues -- 0.74847 0.75902 0.76206 0.77843 0.78244 Alpha virt. eigenvalues -- 0.79445 0.80125 0.80759 0.81162 0.83570 Alpha virt. eigenvalues -- 0.87000 0.88136 0.88673 0.88950 0.90403 Alpha virt. eigenvalues -- 0.93522 0.94561 0.95640 0.96893 0.98276 Alpha virt. eigenvalues -- 0.98613 0.99962 1.02358 1.05092 1.06990 Alpha virt. eigenvalues -- 1.09723 1.11951 1.14266 1.16144 1.18127 Alpha virt. eigenvalues -- 1.19991 1.23900 1.25539 1.27388 1.29130 Alpha virt. eigenvalues -- 1.35523 1.48049 1.53338 1.61294 1.78583 Alpha virt. eigenvalues -- 1.83545 1.97381 2.11596 2.26161 3.17313 Molecular Orbital Coefficients 84 85 86 87 88 O O O O O EIGENVALUES -- -0.15936 -0.12688 -0.10242 -0.06308 -0.03405 1 1 C 1S -0.00989 -0.00197 -0.00067 0.00543 0.00867 2 2S 0.02498 0.00436 0.00174 -0.01475 -0.01980 3 3S 0.03439 -0.01050 0.01951 -0.04201 -0.09495 4 4PX 0.03085 0.02562 -0.02859 -0.00536 0.02156 5 4PY -0.00788 0.00147 -0.00204 0.00442 0.00279 6 4PZ -0.04823 -0.00931 -0.00537 0.01354 0.03045 7 5PX -0.01418 -0.01401 -0.01881 -0.00545 0.02161 8 5PY 0.00045 -0.00116 -0.00090 0.00496 0.00468 9 5PZ 0.00914 -0.00294 0.00030 0.02049 0.02209 10 2 C 1S 0.00763 0.00407 -0.00033 0.00106 -0.00343 11 2S -0.01787 -0.01002 0.00094 -0.00307 0.00815 12 3S -0.04763 -0.01941 -0.00185 -0.00671 0.02457 13 4PX -0.00842 -0.00559 -0.00021 -0.00459 0.00638 14 4PY 0.01157 0.00447 -0.00076 0.00145 -0.00759 15 4PZ 0.05702 0.02345 -0.00715 -0.00858 -0.01378 16 5PX 0.00715 0.01044 -0.00043 0.00307 0.01096 17 5PY 0.00640 0.00493 -0.00004 0.00447 -0.00764 18 5PZ 0.02700 0.01782 -0.00385 0.00527 -0.01476 19 3 C 1S -0.00069 0.00172 -0.00079 0.00024 0.00068 20 2S 0.00229 -0.00353 0.00132 -0.00218 -0.00064 21 3S -0.01799 -0.02698 0.01509 0.01378 -0.01321 22 4PX 0.00209 -0.00097 -0.00557 0.00405 0.00684 23 4PY -0.00214 -0.00081 -0.00264 -0.00270 0.00965 24 4PZ -0.01164 0.00190 -0.00064 0.00082 0.00137 25 5PX 0.00057 0.00065 -0.00015 0.02030 0.00049 26 5PY -0.00195 -0.00309 0.00014 0.00024 0.00919 27 5PZ -0.01118 -0.01083 0.00819 0.00643 0.00473 28 4 C 1S 0.00717 0.00376 -0.00223 0.00542 0.00060 29 2S -0.01761 -0.00910 0.00543 -0.01200 -0.00204 30 3S -0.03811 -0.01914 0.00468 -0.06157 0.00685 31 4PX -0.00677 -0.00383 -0.00317 -0.02346 0.00717 32 4PY 0.01260 0.00399 -0.00668 -0.00942 0.00425 33 4PZ 0.05809 0.01988 -0.02489 -0.01832 0.01356 34 5PX -0.01880 -0.01043 0.00579 0.00460 -0.00173 35 5PY 0.00300 0.00265 -0.00440 -0.00910 0.00244 36 5PZ 0.02462 0.01446 -0.02443 -0.03804 0.01454 37 5 C 1S -0.00954 0.00047 0.00833 0.01032 -0.00665 38 2S 0.02359 -0.00258 -0.01981 -0.02678 0.01864 39 3S 0.02824 -0.01930 -0.05469 -0.07482 0.05838 40 4PX -0.00656 -0.03568 -0.02199 -0.05715 0.02659 41 4PY -0.01239 -0.00516 0.00461 -0.00251 -0.00713 42 4PZ -0.05382 -0.00990 0.02641 0.02303 -0.01483 43 5PX 0.01789 0.00296 -0.02612 -0.02498 0.02559 44 5PY 0.00446 0.00070 -0.00025 0.00326 -0.00559 45 5PZ 0.00970 0.00365 0.01223 0.01931 -0.01180 46 6 N 1S 0.02558 0.01815 -0.01152 -0.00089 -0.00189 47 2S -0.05863 -0.04133 0.02525 0.00040 0.00370 48 3S -0.08439 -0.06499 0.05402 0.01644 0.01300 49 4PX -0.02873 -0.01410 0.01326 0.01189 0.00185 50 4PY 0.03503 0.02175 -0.01015 -0.00214 0.00272 51 4PZ 0.17101 0.10462 -0.05309 0.01066 -0.00816 52 5PX -0.01147 -0.01441 0.01115 -0.00793 -0.02561 53 5PY 0.02069 0.01842 -0.00761 -0.00297 0.00035 54 5PZ 0.10000 0.08974 -0.04119 0.01166 -0.00729 55 7 H 1S -0.01333 -0.00218 0.00294 0.00482 0.00048 56 2S -0.01259 0.00662 -0.00054 0.00882 -0.00101 57 8 H 1S 0.02672 0.01024 0.00103 0.00088 -0.00807 58 2S 0.02955 0.01926 -0.01963 0.02095 0.03919 59 9 H 1S 0.01272 0.00781 -0.00466 0.00165 0.00015 60 2S 0.02454 0.01835 -0.00796 0.00654 0.00659 61 10 H 1S 0.01288 0.00774 -0.00406 -0.00287 -0.00006 62 2S 0.02214 0.01688 0.00351 0.03381 -0.01075 63 11 H 1S 0.02817 0.00617 -0.01302 -0.00571 0.00592 64 2S 0.02652 0.02195 0.01741 0.03517 -0.02037 65 12 Ag 1S 0.00147 -0.00033 -0.00148 0.00060 -0.00235 66 2S -0.11980 0.20008 -0.15492 0.03530 -0.08798 67 3S -0.02017 0.00303 0.03064 -0.00294 -0.02966 68 4PX -0.00275 -0.01386 -0.01705 0.01856 0.06522 69 4PY 0.00356 0.01151 -0.00862 -0.00026 -0.00244 70 4PZ 0.01820 0.05282 -0.04093 0.00361 -0.01084 71 5PX -0.00707 0.01950 0.03845 -0.04337 -0.13856 72 5PY -0.00157 -0.00681 0.00958 0.00498 0.00294 73 5PZ -0.00736 -0.02907 0.04696 0.01016 0.01136 74 6PX -0.03006 0.02394 0.02448 -0.04265 -0.04062 75 6PY -0.00060 0.00319 -0.00329 -0.00089 -0.00012 76 6PZ -0.00421 0.02059 -0.01342 -0.00069 0.00502 77 7D 0 0.42828 0.08279 0.01055 0.00575 0.01626 78 7D+1 -0.08911 -0.01438 0.03770 -0.03665 -0.08481 79 7D-1 0.12590 0.00958 0.00679 0.00289 0.00322 80 7D+2 -0.14010 -0.08086 0.00898 -0.00498 -0.01181 81 7D-2 -0.01955 -0.00034 0.00907 -0.01195 -0.01847 82 8D 0 0.12040 0.03056 -0.00047 0.00437 0.00370 83 8D+1 -0.02525 -0.00540 0.01380 -0.01154 -0.02505 84 8D-1 0.03634 0.00518 0.00083 0.00222 0.00088 85 8D+2 -0.03498 -0.02293 0.00295 -0.00127 -0.00248 86 8D-2 -0.00526 -0.00028 0.00319 -0.00320 -0.00547 87 13 Ag 1S 0.00081 -0.00394 0.00043 0.00114 0.00854 88 2S -0.02847 0.15774 -0.22464 0.13891 0.40173 89 3S -0.00819 0.07922 -0.05935 0.04681 0.19826 90 4PX 0.00352 -0.02703 0.02699 -0.00593 0.01010 91 4PY 0.00260 0.00073 -0.00019 -0.00030 -0.00021 92 4PZ 0.01301 0.00353 -0.00131 -0.00032 -0.00184 93 5PX -0.00263 0.03462 -0.02859 -0.00287 -0.05501 94 5PY -0.00619 -0.00091 0.00043 0.00058 0.00090 95 5PZ -0.03123 -0.00342 0.00088 0.00224 0.00823 96 6PX 0.00031 0.00540 0.00932 -0.01816 -0.09807 97 6PY -0.00517 0.00053 -0.00013 -0.00112 0.00096 98 6PZ -0.02242 0.00454 -0.00556 -0.00527 0.01454 99 7D 0 0.06900 0.06575 -0.02325 -0.00451 -0.02555 100 7D+1 0.40539 0.04614 -0.01745 0.00351 0.00316 101 7D-1 0.03597 -0.00647 0.01085 -0.00391 -0.00513 102 7D+2 0.01515 -0.14898 0.09189 -0.01116 0.01837 103 7D-2 0.08020 0.00884 -0.00246 -0.00073 0.00041 104 8D 0 0.01969 0.02071 -0.00824 -0.00087 -0.00558 105 8D+1 0.11328 0.01326 -0.00483 0.00075 -0.00009 106 8D-1 0.01036 -0.00163 0.00274 -0.00096 -0.00073 107 8D+2 0.00507 -0.04445 0.02676 -0.00262 0.00701 108 8D-2 0.02242 0.00251 -0.00060 -0.00024 -0.00001 109 14 Ag 1S -0.00039 -0.00159 -0.00230 -0.00006 -0.00228 110 2S -0.03587 0.30371 -0.25431 0.01127 -0.11138 111 3S -0.00835 0.04799 0.01399 0.02317 -0.02801 112 4PX -0.00239 -0.00785 -0.01649 0.02786 0.07126 113 4PY -0.00364 -0.00642 0.00427 -0.00194 0.00246 114 4PZ -0.01381 -0.03228 0.02118 -0.00400 0.01235 115 5PX 0.01098 0.01477 0.03243 -0.05775 -0.15121 116 5PY 0.00898 0.00617 -0.00218 0.00397 -0.00182 117 5PZ 0.03598 0.02987 -0.00902 0.01003 -0.00938 118 6PX 0.02518 -0.00634 0.04821 -0.00243 -0.08910 119 6PY 0.00082 -0.00016 0.00193 -0.00135 -0.00035 120 6PZ 0.00135 -0.00897 0.01870 -0.00673 -0.00473 121 7D 0 -0.26999 -0.08654 0.04101 -0.01521 0.03305 122 7D+1 -0.00346 -0.02030 -0.02468 0.02780 0.07790 123 7D-1 -0.06877 -0.04275 0.02124 -0.00576 0.00752 124 7D+2 0.18176 -0.04539 0.02745 0.00795 -0.02104 125 7D-2 -0.01020 -0.00249 -0.00593 0.00150 0.01502 126 8D 0 -0.07071 -0.01954 0.00797 -0.00393 0.00728 127 8D+1 -0.00037 -0.00682 -0.00999 0.01015 0.02582 128 8D-1 -0.01793 -0.01013 0.00429 -0.00153 0.00148 129 8D+2 0.04818 -0.01291 0.00617 0.00255 -0.00548 130 8D-2 -0.00254 -0.00092 -0.00209 0.00091 0.00507 131 15 Ag 1S 0.00039 -0.00277 0.00103 -0.00351 -0.00536 132 2S -0.03089 0.31062 0.09512 -0.18506 -0.21779 133 3S -0.00040 0.03391 -0.02119 0.02703 0.02927 134 4PX -0.00031 0.01405 -0.05956 0.01983 -0.06160 135 4PY 0.00098 -0.00060 -0.00251 -0.00667 0.00350 136 4PZ 0.00935 -0.00003 -0.01725 -0.01036 -0.00463 137 5PX -0.00036 -0.01853 0.09163 -0.03774 0.09520 138 5PY 0.00004 -0.00042 0.00462 0.01609 -0.00770 139 5PZ -0.01262 -0.00254 0.02666 0.02899 0.00522 140 6PX 0.01310 -0.04356 0.12138 0.00899 -0.01710 141 6PY 0.00129 -0.00347 0.00525 0.01305 -0.00052 142 6PZ 0.01688 -0.02609 0.03421 0.04278 -0.00782 143 7D 0 -0.04116 0.04882 -0.02214 -0.02707 0.03485 144 7D+1 -0.30409 -0.07492 -0.02042 -0.01664 0.00196 145 7D-1 -0.00250 -0.02950 -0.02468 -0.00770 0.00762 146 7D+2 0.05066 -0.17361 -0.00184 0.03539 -0.01921 147 7D-2 -0.08633 -0.00376 -0.00190 -0.01731 0.00674 148 8D 0 -0.01090 0.01459 -0.00616 -0.00722 0.00956 149 8D+1 -0.08245 -0.02232 -0.00599 -0.00504 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0.00000 0.00000 0.00000 0.00000 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 6PX 0.00506 207 6PY 0.00000 0.00391 208 6PZ 0.00000 0.00000 0.01378 209 7D 0 0.00000 0.00000 0.00000 1.48453 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.49316 211 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 212 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.17961 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.18272 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.48787 212 7D+2 0.00000 1.49845 213 7D-2 0.00000 0.00000 1.50034 214 8D 0 0.00000 0.00000 0.00000 0.12114 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.12459 216 8D-1 0.17985 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.18337 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.18401 0.00000 0.00000 216 217 218 216 8D-1 0.12119 217 8D+2 0.00000 0.12503 218 8D-2 0.00000 0.00000 0.12573 Gross orbital populations: 1 1 1 C 1S 1.99814 2 2S 0.76157 3 3S 0.48852 4 4PX 0.89373 5 4PY 0.74114 6 4PZ 0.94402 7 5PX 0.10728 8 5PY 0.19695 9 5PZ 0.05244 10 2 C 1S 1.99818 11 2S 0.74657 12 3S 0.50516 13 4PX 0.94502 14 4PY 0.76517 15 4PZ 0.91477 16 5PX 0.11235 17 5PY 0.24096 18 5PZ -0.03524 19 3 C 1S 1.99818 20 2S 0.75331 21 3S 0.50003 22 4PX 0.92834 23 4PY 0.72917 24 4PZ 0.94118 25 5PX -0.05053 26 5PY 0.23403 27 5PZ 0.14959 28 4 C 1S 1.99820 29 2S 0.74885 30 3S 0.51779 31 4PX 0.94311 32 4PY 0.75392 33 4PZ 0.92527 34 5PX 0.03191 35 5PY 0.23505 36 5PZ 0.02724 37 5 C 1S 1.99816 38 2S 0.76478 39 3S 0.50112 40 4PX 0.94563 41 4PY 0.71741 42 4PZ 0.91046 43 5PX 0.11025 44 5PY 0.18086 45 5PZ 0.03494 46 6 N 1S 1.99874 47 2S 0.85941 48 3S 0.75613 49 4PX 0.96516 50 4PY 0.87805 51 4PZ 1.12902 52 5PX -0.07150 53 5PY 0.33994 54 5PZ 0.33870 55 7 H 1S 0.52273 56 2S 0.24793 57 8 H 1S 0.51838 58 2S 0.21814 59 9 H 1S 0.52106 60 2S 0.25283 61 10 H 1S 0.51654 62 2S 0.23776 63 11 H 1S 0.51210 64 2S 0.19819 65 12 Ag 1S 1.98494 66 2S 0.57659 67 3S 0.02795 68 4PX 1.99857 69 4PY 1.99797 70 4PZ 1.99918 71 5PX 0.21450 72 5PY 0.02713 73 5PZ 0.12105 74 6PX 0.10605 75 6PY 0.00444 76 6PZ -0.03654 77 7D 0 1.65070 78 7D+1 1.68425 79 7D-1 1.68145 80 7D+2 1.68485 81 7D-2 1.69266 82 8D 0 0.28937 83 8D+1 0.29442 84 8D-1 0.29595 85 8D+2 0.29498 86 8D-2 0.29950 87 13 Ag 1S 1.98896 88 2S 0.90920 89 3S 0.37017 90 4PX 1.99780 91 4PY 1.99772 92 4PZ 1.99765 93 5PX 0.06388 94 5PY 0.01037 95 5PZ 0.01371 96 6PX 0.06405 97 6PY -0.00013 98 6PZ -0.00387 99 7D 0 1.68068 100 7D+1 1.66004 101 7D-1 1.68472 102 7D+2 1.67475 103 7D-2 1.67763 104 8D 0 0.31140 105 8D+1 0.30451 106 8D-1 0.31090 107 8D+2 0.30229 108 8D-2 0.31070 109 14 Ag 1S 1.98618 110 2S 0.72434 111 3S 0.08057 112 4PX 1.99838 113 4PY 1.99786 114 4PZ 1.99745 115 5PX 0.23510 116 5PY 0.02212 117 5PZ 0.03371 118 6PX 0.12480 119 6PY 0.00060 120 6PZ -0.01087 121 7D 0 1.66362 122 7D+1 1.67959 123 7D-1 1.68490 124 7D+2 1.67834 125 7D-2 1.68980 126 8D 0 0.30132 127 8D+1 0.29767 128 8D-1 0.30339 129 8D+2 0.29736 130 8D-2 0.30158 131 15 Ag 1S 1.98667 132 2S 0.77346 133 3S 0.02181 134 4PX 1.99872 135 4PY 1.99790 136 4PZ 1.99793 137 5PX 0.23140 138 5PY 0.02350 139 5PZ 0.04543 140 6PX 0.18998 141 6PY 0.00687 142 6PZ 0.03626 143 7D 0 1.68275 144 7D+1 1.65494 145 7D-1 1.69003 146 7D+2 1.67204 147 7D-2 1.67848 148 8D 0 0.30143 149 8D+1 0.29906 150 8D-1 0.30109 151 8D+2 0.29687 152 8D-2 0.30262 153 16 Ag 1S 1.98794 154 2S 0.86557 155 3S 0.25013 156 4PX 1.99773 157 4PY 1.99773 158 4PZ 1.99759 159 5PX 0.05190 160 5PY 0.01815 161 5PZ 0.02956 162 6PX 0.03583 163 6PY 0.00098 164 6PZ 0.00663 165 7D 0 1.67330 166 7D+1 1.67688 167 7D-1 1.67890 168 7D+2 1.67543 169 7D-2 1.68231 170 8D 0 0.30447 171 8D+1 0.30781 172 8D-1 0.30473 173 8D+2 0.30321 174 8D-2 0.30754 175 17 Ag 1S 1.98635 176 2S 0.70233 177 3S 0.11443 178 4PX 1.99790 179 4PY 1.99795 180 4PZ 1.99825 181 5PX 0.05874 182 5PY 0.06252 183 5PZ 0.20685 184 6PX 0.00720 185 6PY 0.03643 186 6PZ 0.14348 187 7D 0 1.67162 188 7D+1 1.67346 189 7D-1 1.67477 190 7D+2 1.68914 191 7D-2 1.69012 192 8D 0 0.30221 193 8D+1 0.29900 194 8D-1 0.30077 195 8D+2 0.30073 196 8D-2 0.30122 197 18 Ag 1S 1.98810 198 2S 0.90872 199 3S 0.39637 200 4PX 1.99765 201 4PY 1.99764 202 4PZ 1.99741 203 5PX 0.01460 204 5PY 0.01301 205 5PZ 0.01927 206 6PX 0.00306 207 6PY 0.00342 208 6PZ 0.01430 209 7D 0 1.66889 210 7D+1 1.67769 211 7D-1 1.67198 212 7D+2 1.68287 213 7D-2 1.68496 214 8D 0 0.30870 215 8D+1 0.31192 216 8D-1 0.30828 217 8D+2 0.31138 218 8D-2 0.31154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299783 0.442097 -0.070400 -0.020135 -0.192483 0.441046 2 C 0.442097 5.112294 0.518530 -0.054521 -0.021518 -0.049314 3 C -0.070400 0.518530 5.043293 0.509892 -0.066206 -0.034264 4 C -0.020135 -0.054521 0.509892 5.091257 0.445936 -0.045050 5 C -0.192483 -0.021518 -0.066206 0.445936 5.321864 0.412148 6 N 0.441046 -0.049314 -0.034264 -0.045050 0.412148 6.426125 7 H 0.003892 -0.026586 0.320821 -0.023176 0.004240 -0.000156 8 H 0.321073 -0.044964 0.004241 -0.000961 0.005816 -0.021644 9 H -0.015889 0.312360 -0.019704 0.003554 0.000609 0.003650 10 H 0.000657 0.003759 -0.025205 0.313781 -0.016973 0.003611 11 H 0.004719 -0.000784 0.004867 -0.039456 0.319238 -0.022388 12 Ag -0.019489 -0.000535 -0.003598 0.001367 -0.019468 0.077408 13 Ag -0.007037 0.001499 0.000046 0.000379 -0.003848 0.002018 14 Ag 0.000197 0.000156 -0.000184 0.000083 -0.000841 -0.003436 15 Ag -0.004365 0.000470 0.000172 0.001110 0.001412 0.005590 16 Ag 0.000084 -0.000031 0.000019 -0.000033 -0.001046 0.000092 17 Ag 0.000531 -0.000326 0.000537 -0.002854 -0.008007 -0.002186 18 Ag -0.000485 0.000362 0.000443 0.000166 -0.017272 0.000386 7 8 9 10 11 12 1 C 0.003892 0.321073 -0.015889 0.000657 0.004719 -0.019489 2 C -0.026586 -0.044964 0.312360 0.003759 -0.000784 -0.000535 3 C 0.320821 0.004241 -0.019704 -0.025205 0.004867 -0.003598 4 C -0.023176 -0.000961 0.003554 0.313781 -0.039456 0.001367 5 C 0.004240 0.005816 0.000609 -0.016973 0.319238 -0.019468 6 N -0.000156 -0.021644 0.003650 0.003611 -0.022388 0.077408 7 H 0.493521 -0.000068 -0.001268 -0.001379 -0.000060 0.000729 8 H -0.000068 0.453985 0.001661 0.000002 -0.000083 0.013232 9 H -0.001268 0.001661 0.487015 -0.000085 0.000002 0.002209 10 H -0.001379 0.000002 -0.000085 0.463139 0.000998 0.000262 11 H -0.000060 -0.000083 0.000002 0.000998 0.415338 0.007487 12 Ag 0.000729 0.013232 0.002209 0.000262 0.007487 18.547769 13 Ag -0.000048 0.003939 -0.000228 0.000046 0.000518 0.112440 14 Ag 0.000012 -0.000431 0.000006 -0.000026 0.000328 0.049565 15 Ag -0.000004 0.000760 0.000049 0.000503 -0.004831 0.082426 16 Ag 0.000001 -0.000028 -0.000001 0.000021 0.000563 0.011629 17 Ag -0.000152 -0.000073 0.000063 -0.000367 0.010376 0.032223 18 Ag 0.000340 0.000063 -0.000111 0.011556 0.013448 -0.005711 13 14 15 16 17 18 1 C -0.007037 0.000197 -0.004365 0.000084 0.000531 -0.000485 2 C 0.001499 0.000156 0.000470 -0.000031 -0.000326 0.000362 3 C 0.000046 -0.000184 0.000172 0.000019 0.000537 0.000443 4 C 0.000379 0.000083 0.001110 -0.000033 -0.002854 0.000166 5 C -0.003848 -0.000841 0.001412 -0.001046 -0.008007 -0.017272 6 N 0.002018 -0.003436 0.005590 0.000092 -0.002186 0.000386 7 H -0.000048 0.000012 -0.000004 0.000001 -0.000152 0.000340 8 H 0.003939 -0.000431 0.000760 -0.000028 -0.000073 0.000063 9 H -0.000228 0.000006 0.000049 -0.000001 0.000063 -0.000111 10 H 0.000046 -0.000026 0.000503 0.000021 -0.000367 0.011556 11 H 0.000518 0.000328 -0.004831 0.000563 0.010376 0.013448 12 Ag 0.112440 0.049565 0.082426 0.011629 0.032223 -0.005711 13 Ag 18.985422 0.180550 0.052033 -0.000759 0.000415 -0.000263 14 Ag 0.180550 18.705532 0.149608 0.003647 0.000450 0.002611 15 Ag 0.052033 0.149608 18.712703 0.110776 0.036466 0.044372 16 Ag -0.000759 0.003647 0.110776 18.842479 0.165128 0.021775 17 Ag 0.000415 0.000450 0.036466 0.165128 18.764833 0.218417 18 Ag -0.000263 0.002611 0.044372 0.021775 0.218417 19.001672 Mulliken atomic charges: 1 1 C -0.183798 2 C -0.192952 3 C -0.183300 4 C -0.181341 5 C -0.163603 6 N -0.193637 7 H 0.229340 8 H 0.263477 9 H 0.226106 10 H 0.245700 11 H 0.289717 12 Ag 0.110052 13 Ag -0.327120 14 Ag -0.087828 15 Ag -0.189249 16 Ag -0.154316 17 Ag -0.215477 18 Ag -0.291772 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079679 2 C 0.033154 3 C 0.046040 4 C 0.064359 5 C 0.126114 6 N -0.193637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.110052 13 Ag -0.327120 14 Ag -0.087828 15 Ag -0.189249 16 Ag -0.154316 17 Ag -0.215477 18 Ag -0.291772 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.042669 2 C -0.092118 3 C 0.092116 4 C -0.148203 5 C 0.066715 6 N -0.285473 7 H 0.029211 8 H 0.081756 9 H 0.037395 10 H 0.085319 11 H 0.086295 12 Ag 0.316433 13 Ag -0.660853 14 Ag 0.154966 15 Ag 0.031873 16 Ag -0.544264 17 Ag 0.174827 18 Ag -0.468662 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124425 2 C -0.054724 3 C 0.121328 4 C -0.062884 5 C 0.153009 6 N -0.285473 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.316433 13 Ag -0.660853 14 Ag 0.154966 15 Ag 0.031873 16 Ag -0.544264 17 Ag 0.174827 18 Ag -0.468662 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 23007.6930 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.8377 Y= -0.1436 Z= 18.5484 Tot= 30.2042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -367.3152 YY= -192.7264 ZZ= -256.2934 XY= -9.7665 XZ= 55.1501 YZ= -4.7489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2035 YY= 79.3853 ZZ= 15.8183 XY= -9.7665 XZ= 55.1501 YZ= -4.7489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3644.9968 YYY= -81.2664 ZZZ= 1823.4913 XYY= -800.0848 XXY= -94.1553 XXZ= 920.3762 XZZ= -975.2851 YZZ= 8.6546 YYZ= 508.4685 XYZ= -23.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-38006.9918 YYYY= -939.5047 ZZZZ=-15513.0894 XXXY= -968.0837 XXXZ= 9065.3682 YYYX= -523.5875 YYYZ= -691.6517 ZZZX= 6880.5634 ZZZY= -748.5235 XXYY= -5041.4583 XXZZ= -8765.1876 YYZZ= -2570.4845 XXYZ= -442.6744 YYXZ= 2022.9065 ZZXY= -34.8921 N-N= 1.741484601125D+03 E-N=-6.272180717278D+03 KE= 6.244863451358D+02 Orbital energies and kinetic energies (alpha): 1 2 84 O -0.15936 3.39716 85 O -0.12688 0.84992 86 O -0.10242 0.56999 87 O -0.06308 0.43856 88 O -0.03405 0.48566 89 V 0.01624 1.52938 90 V 0.02178 0.47796 91 V 0.03663 1.36108 92 V 0.04064 0.44782 93 V 0.05062 0.41290 Total kinetic energy from orbitals= 6.244863451358D+02 Exact polarizability: 883.362 5.895 310.122 50.361 119.549 579.041 Approx polarizability:1655.170 -41.368 550.611 2.118 235.9141050.272 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 07:03:33 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4657 LenP2D= 27819. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 16 07:04:04 2008, MaxMem= 1009254400 cpu: 84.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 07:04:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 07:13:44 2008, MaxMem= 1009254400 cpu: 2230.1 (Enter /share/apps//g03/l716.exe) Dipole =-9.37845584D+00-5.65063018D-02 7.29749048D+00 Polarizability= 8.83361758D+02 5.89506392D+00 3.10121529D+02 5.03612182D+01 1.19549443D+02 5.79040772D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003151 0.000000422 -0.000003071 2 6 -0.000001306 -0.000001118 0.000000332 3 6 -0.000006076 -0.000005148 -0.000001353 4 6 -0.000000020 -0.000003114 0.000003161 5 6 0.000001008 -0.000002647 -0.000003734 6 7 0.000001238 0.000001053 0.000006284 7 1 -0.000005000 -0.000005812 0.000000728 8 1 0.000000000 0.000001887 -0.000004182 9 1 -0.000005515 -0.000002161 -0.000002889 10 1 -0.000002480 -0.000005501 0.000002407 11 1 0.000000823 -0.000002344 0.000000049 12 47 0.000009171 0.000005420 -0.000001232 13 47 -0.000002488 0.000007291 -0.000010246 14 47 0.000004205 0.000008442 -0.000001998 15 47 0.000007427 0.000004994 -0.000001748 16 47 0.000004196 0.000001534 0.000001358 17 47 -0.000002067 0.000004994 0.000016284 18 47 0.000000036 -0.000008193 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016284 RMS 0.000004680 Leave Link 716 at Wed Jul 16 07:13:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 07:14:06 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 07:14:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 07:14:33 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1743.9748524227 hartrees. Leave Link 303 at Wed Jul 16 07:14:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 07:14:55 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.93607555791 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.93607555791 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 GapD= 0.054 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.20D-04 MaxDP=2.26D-02 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -1268.93659262073 Delta-E= -0.000517062821 Rises=F Damp=T DIIS: error= 5.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.93659262073 IErMin= 2 ErrMin= 5.54D-04 ErrMax= 5.54D-04 EMaxC= 1.00D-01 BMatC= 8.88D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: 0.359D+00 0.641D+00 Coeff-En: 0.249D+00 0.751D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=9.91D-03 DE=-5.17D-04 OVMax= 6.01D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.93758273541 Delta-E= -0.000990114686 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.93758273541 IErMin= 3 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 8.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.186D+00 0.298D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D+00 0.298D+00 0.517D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=2.57D-03 DE=-9.90D-04 OVMax= 6.61D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.93766493605 Delta-E= -0.000082200635 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.93766493605 IErMin= 4 ErrMin= 7.86D-05 ErrMax= 7.86D-05 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 4.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-01-0.126D-01 0.115D+00 0.845D+00 Coeff: 0.520D-01-0.126D-01 0.115D+00 0.845D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=9.58D-04 DE=-8.22D-05 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.93766819541 Delta-E= -0.000003259359 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.93766819541 IErMin= 5 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-01-0.468D-01 0.444D-02 0.494D+00 0.533D+00 Coeff: 0.152D-01-0.468D-01 0.444D-02 0.494D+00 0.533D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=5.80D-04 DE=-3.26D-06 OVMax= 6.91D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.93766983864 Delta-E= -0.000001643233 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.93766983864 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-02-0.247D-01-0.763D-02 0.148D+00 0.248D+00 0.631D+00 Coeff: 0.521D-02-0.247D-01-0.763D-02 0.148D+00 0.248D+00 0.631D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=1.39D-04 DE=-1.64D-06 OVMax= 2.40D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.93766997565 Delta-E= -0.000000137010 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.93766997565 IErMin= 7 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.810D-02-0.440D-02 0.174D-01 0.621D-01 0.320D+00 Coeff-Com: 0.611D+00 Coeff: 0.129D-02-0.810D-02-0.440D-02 0.174D-01 0.621D-01 0.320D+00 Coeff: 0.611D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=6.97D-05 DE=-1.37D-07 OVMax= 6.83D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.93766998767 Delta-E= -0.000000012018 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.93766998767 IErMin= 8 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.207D-02-0.132D-02-0.444D-02 0.686D-02 0.105D+00 Coeff-Com: 0.359D+00 0.536D+00 Coeff: 0.313D-03-0.207D-02-0.132D-02-0.444D-02 0.686D-02 0.105D+00 Coeff: 0.359D+00 0.536D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=1.35D-05 DE=-1.20D-08 OVMax= 3.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.93766998968 Delta-E= -0.000000002007 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.93766998968 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-04-0.271D-03-0.755D-04-0.510D-02-0.374D-02 0.206D-01 Coeff-Com: 0.139D+00 0.331D+00 0.518D+00 Coeff: 0.825D-04-0.271D-03-0.755D-04-0.510D-02-0.374D-02 0.206D-01 Coeff: 0.139D+00 0.331D+00 0.518D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=5.64D-06 DE=-2.01D-09 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.93766999000 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.93766999000 IErMin=10 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-04 0.269D-04 0.161D-03-0.211D-02-0.263D-02-0.250D-02 Coeff-Com: 0.325D-01 0.130D+00 0.333D+00 0.511D+00 Coeff: 0.458D-04 0.269D-04 0.161D-03-0.211D-02-0.263D-02-0.250D-02 Coeff: 0.325D-01 0.130D+00 0.333D+00 0.511D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.99D-06 DE=-3.21D-10 OVMax= 5.73D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.93766999005 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.93766999005 IErMin=11 ErrMin= 7.76D-08 ErrMax= 7.76D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04 0.227D-04 0.703D-04-0.184D-03-0.597D-03-0.420D-02 Coeff-Com: -0.595D-02 0.530D-02 0.528D-01 0.179D+00 0.774D+00 Coeff: 0.188D-04 0.227D-04 0.703D-04-0.184D-03-0.597D-03-0.420D-02 Coeff: -0.595D-02 0.530D-02 0.528D-01 0.179D+00 0.774D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.97D-07 DE=-5.00D-11 OVMax= 3.09D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.93766999006 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.93766999006 IErMin=12 ErrMin= 4.86D-08 ErrMax= 4.86D-08 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-05 0.140D-05 0.250D-04 0.157D-03-0.180D-04-0.229D-02 Coeff-Com: -0.790D-02-0.130D-01-0.927D-02 0.509D-01 0.466D+00 0.515D+00 Coeff: 0.937D-05 0.140D-05 0.250D-04 0.157D-03-0.180D-04-0.229D-02 Coeff: -0.790D-02-0.130D-01-0.927D-02 0.509D-01 0.466D+00 0.515D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=3.11D-07 DE=-1.00D-11 OVMax= 1.27D-06 SCF Done: E(RB+HF-LYP) = -1268.93766999 A.U. after 12 cycles Convg = 0.9709D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244864202934D+02 PE=-6.274668929758D+03 EE= 2.637269987051D+03 Leave Link 502 at Wed Jul 16 07:17:10 2008, MaxMem= 1009254400 cpu: 492.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.52337954D-01 Leave Link 801 at Wed Jul 16 07:17:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 07:17:40 2008, MaxMem= 1009254400 cpu: 35.3 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 07:17:52 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 07:24:54 2008, MaxMem= 1009254400 cpu: 1641.4 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.915568D+03 2 -0.158900D+01 0.312091D+03 3 0.415257D+02 0.123414D+03 0.584586D+03 Isotropic polarizability for W= 0.000000 604.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 07:30:21 2008, MaxMem= 1009254400 cpu: 1263.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31102 -10.18857 -10.18307 -10.17573 -10.16537 Alpha occ. eigenvalues -- -10.16127 -3.50337 -3.50023 -3.49295 -3.48725 Alpha occ. eigenvalues -- -3.48550 -3.47812 -3.46691 -2.14515 -2.14119 Alpha occ. eigenvalues -- -2.14109 -2.13969 -2.13760 -2.13674 -2.13370 Alpha occ. eigenvalues -- -2.13101 -2.13003 -2.12695 -2.12559 -2.12498 Alpha occ. eigenvalues -- -2.12325 -2.12294 -2.12168 -2.11832 -2.11529 Alpha occ. eigenvalues -- -2.11462 -2.10642 -2.10485 -2.10328 -0.90973 Alpha occ. eigenvalues -- -0.76495 -0.72338 -0.59098 -0.58729 -0.48772 Alpha occ. eigenvalues -- -0.44090 -0.42628 -0.39010 -0.37388 -0.35748 Alpha occ. eigenvalues -- -0.32403 -0.28544 -0.26386 -0.25804 -0.25578 Alpha occ. eigenvalues -- -0.24705 -0.24348 -0.24183 -0.23781 -0.23643 Alpha occ. eigenvalues -- -0.23384 -0.23284 -0.22808 -0.22625 -0.22200 Alpha occ. eigenvalues -- -0.22130 -0.22079 -0.21984 -0.21669 -0.21399 Alpha occ. eigenvalues -- -0.21102 -0.21016 -0.20921 -0.20757 -0.20463 Alpha occ. eigenvalues -- -0.20206 -0.20174 -0.20055 -0.19883 -0.19842 Alpha occ. eigenvalues -- -0.19724 -0.19355 -0.19109 -0.19069 -0.19055 Alpha occ. eigenvalues -- -0.18929 -0.18909 -0.18397 -0.17290 -0.14174 Alpha occ. eigenvalues -- -0.11849 -0.08204 -0.04771 Alpha virt. eigenvalues -- 0.00463 0.00631 0.02460 0.02654 0.03486 Alpha virt. eigenvalues -- 0.04515 0.05873 0.06240 0.06827 0.07480 Alpha virt. eigenvalues -- 0.07756 0.08585 0.09495 0.10029 0.10355 Alpha virt. eigenvalues -- 0.10851 0.11238 0.11364 0.11771 0.11953 Alpha virt. eigenvalues -- 0.12489 0.13879 0.13955 0.14098 0.15191 Alpha virt. eigenvalues -- 0.16305 0.16559 0.16831 0.17143 0.17798 Alpha virt. eigenvalues -- 0.18115 0.18743 0.19093 0.19512 0.20395 Alpha virt. eigenvalues -- 0.20806 0.21651 0.21948 0.22598 0.23029 Alpha virt. eigenvalues -- 0.23801 0.23926 0.25411 0.25958 0.26697 Alpha virt. eigenvalues -- 0.27636 0.28122 0.29361 0.31268 0.31789 Alpha virt. eigenvalues -- 0.33086 0.33390 0.35909 0.36565 0.37451 Alpha virt. eigenvalues -- 0.38401 0.40733 0.41657 0.42231 0.43057 Alpha virt. eigenvalues -- 0.43648 0.44671 0.46873 0.47231 0.48052 Alpha virt. eigenvalues -- 0.49809 0.50422 0.51891 0.52903 0.56108 Alpha virt. eigenvalues -- 0.58770 0.61562 0.62232 0.62766 0.63158 Alpha virt. eigenvalues -- 0.64305 0.65689 0.66223 0.66730 0.68208 Alpha virt. eigenvalues -- 0.69467 0.69958 0.70694 0.71646 0.71981 Alpha virt. eigenvalues -- 0.73381 0.74510 0.74738 0.76336 0.76682 Alpha virt. eigenvalues -- 0.78202 0.78577 0.79289 0.79714 0.81997 Alpha virt. eigenvalues -- 0.85599 0.86568 0.87207 0.87587 0.88896 Alpha virt. eigenvalues -- 0.92126 0.92936 0.94244 0.95246 0.96592 Alpha virt. eigenvalues -- 0.97128 0.98305 1.00960 1.03690 1.05563 Alpha virt. eigenvalues -- 1.08315 1.11093 1.12966 1.14879 1.17203 Alpha virt. eigenvalues -- 1.19040 1.22920 1.24357 1.26088 1.28002 Alpha virt. eigenvalues -- 1.34240 1.47003 1.52196 1.60027 1.77460 Alpha virt. eigenvalues -- 1.81808 1.95663 2.09937 2.24612 3.15947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291479 0.444839 -0.069864 -0.020366 -0.192048 0.440570 2 C 0.444839 5.099386 0.519334 -0.054051 -0.021500 -0.048783 3 C -0.069864 0.519334 5.039656 0.510256 -0.066465 -0.034262 4 C -0.020366 -0.054051 0.510256 5.093045 0.446456 -0.045265 5 C -0.192048 -0.021500 -0.066465 0.446456 5.318300 0.412507 6 N 0.440570 -0.048783 -0.034262 -0.045265 0.412507 6.426182 7 H 0.003958 -0.025578 0.321544 -0.024225 0.004179 -0.000157 8 H 0.322433 -0.043748 0.004305 -0.000913 0.005698 -0.022234 9 H -0.016052 0.314533 -0.019829 0.003507 0.000653 0.003590 10 H 0.000643 0.003770 -0.024937 0.313377 -0.017357 0.003642 11 H 0.004776 -0.000802 0.004825 -0.040298 0.320911 -0.022618 12 Ag -0.018246 -0.000475 -0.003560 0.001346 -0.019703 0.079125 13 Ag -0.007112 0.001482 0.000025 0.000300 -0.003369 0.001718 14 Ag 0.000563 0.000121 -0.000182 0.000071 -0.000720 -0.003509 15 Ag -0.003790 0.000439 0.000168 0.001173 0.001640 0.005654 16 Ag 0.000149 -0.000052 0.000028 0.000000 -0.001628 0.000106 17 Ag 0.000551 -0.000345 0.000584 -0.002973 -0.008259 -0.002098 18 Ag -0.000335 0.000400 0.000272 0.000914 -0.014127 0.000247 7 8 9 10 11 12 1 C 0.003958 0.322433 -0.016052 0.000643 0.004776 -0.018246 2 C -0.025578 -0.043748 0.314533 0.003770 -0.000802 -0.000475 3 C 0.321544 0.004305 -0.019829 -0.024937 0.004825 -0.003560 4 C -0.024225 -0.000913 0.003507 0.313377 -0.040298 0.001346 5 C 0.004179 0.005698 0.000653 -0.017357 0.320911 -0.019703 6 N -0.000157 -0.022234 0.003590 0.003642 -0.022618 0.079125 7 H 0.490676 -0.000067 -0.001341 -0.001409 -0.000061 0.000731 8 H -0.000067 0.452379 0.001502 0.000002 -0.000085 0.012526 9 H -0.001341 0.001502 0.478115 -0.000085 0.000002 0.002072 10 H -0.001409 0.000002 -0.000085 0.468841 0.000976 0.000218 11 H -0.000061 -0.000085 0.000002 0.000976 0.421399 0.007718 12 Ag 0.000731 0.012526 0.002072 0.000218 0.007718 18.536018 13 Ag -0.000047 0.003659 -0.000214 0.000043 0.000477 0.108553 14 Ag 0.000011 -0.000655 0.000007 -0.000028 0.000291 0.042859 15 Ag -0.000004 0.000660 0.000037 0.000539 -0.005202 0.084289 16 Ag 0.000001 -0.000042 -0.000001 0.000034 0.000730 0.018103 17 Ag -0.000151 -0.000086 0.000065 -0.000386 0.010261 0.037081 18 Ag 0.000299 0.000052 -0.000118 0.011151 0.011921 -0.004358 13 14 15 16 17 18 1 C -0.007112 0.000563 -0.003790 0.000149 0.000551 -0.000335 2 C 0.001482 0.000121 0.000439 -0.000052 -0.000345 0.000400 3 C 0.000025 -0.000182 0.000168 0.000028 0.000584 0.000272 4 C 0.000300 0.000071 0.001173 0.000000 -0.002973 0.000914 5 C -0.003369 -0.000720 0.001640 -0.001628 -0.008259 -0.014127 6 N 0.001718 -0.003509 0.005654 0.000106 -0.002098 0.000247 7 H -0.000047 0.000011 -0.000004 0.000001 -0.000151 0.000299 8 H 0.003659 -0.000655 0.000660 -0.000042 -0.000086 0.000052 9 H -0.000214 0.000007 0.000037 -0.000001 0.000065 -0.000118 10 H 0.000043 -0.000028 0.000539 0.000034 -0.000386 0.011151 11 H 0.000477 0.000291 -0.005202 0.000730 0.010261 0.011921 12 Ag 0.108553 0.042859 0.084289 0.018103 0.037081 -0.004358 13 Ag 18.971277 0.171351 0.038133 -0.001416 0.000819 -0.000189 14 Ag 0.171351 18.674350 0.146570 0.015130 0.002870 0.002617 15 Ag 0.038133 0.146570 18.733674 0.120935 0.042010 0.044174 16 Ag -0.001416 0.015130 0.120935 18.843744 0.165570 0.025622 17 Ag 0.000819 0.002870 0.042010 0.165570 18.783623 0.220242 18 Ag -0.000189 0.002617 0.044174 0.025622 0.220242 18.992819 Mulliken atomic charges: 1 1 C -0.182148 2 C -0.188970 3 C -0.181899 4 C -0.182356 5 C -0.165167 6 N -0.194415 7 H 0.231641 8 H 0.264613 9 H 0.233555 10 H 0.240966 11 H 0.284778 12 Ag 0.115703 13 Ag -0.285489 14 Ag -0.051715 15 Ag -0.211099 16 Ag -0.187013 17 Ag -0.249379 18 Ag -0.291604 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082465 2 C 0.044585 3 C 0.049741 4 C 0.058609 5 C 0.119611 6 N -0.194415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.115703 13 Ag -0.285489 14 Ag -0.051715 15 Ag -0.211099 16 Ag -0.187013 17 Ag -0.249379 18 Ag -0.291604 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.049621 2 C -0.088407 3 C 0.091161 4 C -0.148663 5 C 0.063859 6 N -0.296094 7 H 0.032993 8 H 0.087514 9 H 0.045576 10 H 0.081281 11 H 0.078734 12 Ag 0.325346 13 Ag -0.586310 14 Ag 0.184319 15 Ag -0.042507 16 Ag -0.613621 17 Ag 0.229477 18 Ag -0.494276 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.137134 2 C -0.042831 3 C 0.124153 4 C -0.067382 5 C 0.142593 6 N -0.296094 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.325346 13 Ag -0.586310 14 Ag 0.184319 15 Ag -0.042507 16 Ag -0.613621 17 Ag 0.229477 18 Ag -0.494276 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 23032.9486 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -28.1500 Y= -0.1546 Z= 18.3253 Tot= 33.5897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -401.7800 YY= -193.2183 ZZ= -255.3064 XY= -8.8046 XZ= 69.8706 YZ= -5.4269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3451 YY= 90.2166 ZZ= 28.1285 XY= -8.8046 XZ= 69.8706 YZ= -5.4269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3986.6744 YYY= -81.6592 ZZZ= 1817.3099 XYY= -813.5879 XXY= -85.8702 XXZ= 1035.6094 XZZ= -1054.9850 YZZ= 11.5082 YYZ= 508.7040 XYZ= -36.6309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-41261.1498 YYYY= -946.8862 ZZZZ=-15475.8814 XXXY= -872.7922 XXXZ= 10249.5208 YYYX= -519.6070 YYYZ= -697.5914 ZZZX= 7297.4434 ZZZY= -766.4646 XXYY= -5155.7950 XXZZ= -9397.3020 YYZZ= -2574.4337 XXYZ= -561.6678 YYXZ= 2062.0098 ZZXY= 25.6387 N-N= 1.743974852423D+03 E-N=-6.274668929499D+03 KE= 6.244864202934D+02 Exact polarizability: 915.568 -1.589 312.091 41.526 123.414 584.586 Approx polarizability:1774.709 -54.548 553.774 -4.188 240.1501055.464 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 07:30:33 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-1.10750823D+01-6.08388473D-02 7.20973570D+00 Polarizability= 9.15568265D+02-1.58899699D+00 3.12090517D+02 4.15256563D+01 1.23414338D+02 5.84586130D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045979 -0.000042955 -0.000212814 2 6 -0.000167600 0.000026769 0.000283379 3 6 -0.000241221 -0.000033843 0.000053099 4 6 0.000166104 -0.000109247 -0.000476074 5 6 -0.000023013 0.000123505 0.000395382 6 7 0.000446366 -0.000034194 -0.000283068 7 1 -0.000167980 -0.000019128 -0.000115836 8 1 -0.000007819 0.000051092 0.000274150 9 1 0.000157802 0.000021758 -0.000069838 10 1 -0.000085379 0.000027209 0.000140587 11 1 -0.000317747 -0.000076360 -0.000113869 12 47 -0.000429032 0.000030257 0.000222100 13 47 0.002052078 -0.000025551 -0.000289280 14 47 -0.001116845 0.000033911 0.000102147 15 47 -0.000862496 0.000239557 0.000262806 16 47 0.001691859 -0.000226678 -0.000162553 17 47 0.000280692 -0.000125141 -0.000301331 18 47 0.000559936 0.000139039 0.000291015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052078 RMS 0.000460252 Leave Link 716 at Wed Jul 16 07:30:43 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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 Wed Jul 16 07:30:55 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 07:31:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 07:31:22 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1738.9943498266 hartrees. Leave Link 303 at Wed Jul 16 07:31:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 07:31:44 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.90063013173 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.90063013173 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.89D-04 MaxDP=2.13D-02 OVMax= 1.12D-01 Cycle 2 Pass 1 IDiag 1: E= -1268.90114907456 Delta-E= -0.000518942831 Rises=F Damp=T DIIS: error= 5.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.90114907456 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 5.30D-04 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: -0.405D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D+00 0.140D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=1.70D-02 DE=-5.19D-04 OVMax= 4.66D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.90213375572 Delta-E= -0.000984681157 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.90213375572 IErMin= 3 ErrMin= 2.57D-04 ErrMax= 2.57D-04 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 5.29D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: -0.174D+00 0.655D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.653D+00 0.520D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=2.47D-03 DE=-9.85D-04 OVMax= 5.82D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.90220605790 Delta-E= -0.000072302181 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.90220605790 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 3.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.706D-01-0.264D-01 0.142D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.705D-01-0.264D-01 0.142D+00 0.814D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=1.14D-03 DE=-7.23D-05 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.90220975824 Delta-E= -0.000003700336 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.90220975824 IErMin= 5 ErrMin= 6.33D-05 ErrMax= 6.33D-05 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-01-0.104D+00 0.181D-01 0.498D+00 0.515D+00 Coeff: 0.733D-01-0.104D+00 0.181D-01 0.498D+00 0.515D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=6.26D-04 DE=-3.70D-06 OVMax= 7.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.90221168001 Delta-E= -0.000001921767 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.90221168001 IErMin= 6 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01-0.612D-01-0.577D-02 0.197D+00 0.294D+00 0.537D+00 Coeff: 0.385D-01-0.612D-01-0.577D-02 0.197D+00 0.294D+00 0.537D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=1.29D-04 DE=-1.92D-06 OVMax= 1.78D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.90221185717 Delta-E= -0.000000177169 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.90221185717 IErMin= 7 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.225D-01-0.738D-02 0.379D-01 0.100D+00 0.355D+00 Coeff-Com: 0.523D+00 Coeff: 0.130D-01-0.225D-01-0.738D-02 0.379D-01 0.100D+00 0.355D+00 Coeff: 0.523D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=5.89D-05 DE=-1.77D-07 OVMax= 7.26D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.90221189337 Delta-E= -0.000000036194 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.90221189337 IErMin= 8 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.410D-02-0.273D-02-0.479D-02 0.128D-01 0.116D+00 Coeff-Com: 0.283D+00 0.598D+00 Coeff: 0.203D-02-0.410D-02-0.273D-02-0.479D-02 0.128D-01 0.116D+00 Coeff: 0.283D+00 0.598D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=2.33D-05 DE=-3.62D-08 OVMax= 3.75D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.90221189623 Delta-E= -0.000000002865 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.90221189623 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.260D-04-0.369D-03-0.584D-02-0.373D-02 0.178D-01 Coeff-Com: 0.900D-01 0.326D+00 0.576D+00 Coeff: -0.117D-03 0.260D-04-0.369D-03-0.584D-02-0.373D-02 0.178D-01 Coeff: 0.900D-01 0.326D+00 0.576D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=6.62D-06 DE=-2.87D-09 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.90221189658 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.90221189658 IErMin=10 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.168D-03 0.106D-03-0.206D-02-0.206D-02-0.191D-02 Coeff-Com: 0.132D-01 0.884D-01 0.280D+00 0.625D+00 Coeff: -0.900D-04 0.168D-03 0.106D-03-0.206D-02-0.206D-02-0.191D-02 Coeff: 0.132D-01 0.884D-01 0.280D+00 0.625D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=3.07D-06 DE=-3.51D-10 OVMax= 9.43D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.90221189667 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.90221189667 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.669D-04 0.871D-04-0.446D-03-0.798D-03-0.326D-02 Coeff-Com: -0.237D-02 0.141D-01 0.799D-01 0.309D+00 0.604D+00 Coeff: -0.192D-04 0.669D-04 0.871D-04-0.446D-03-0.798D-03-0.326D-02 Coeff: -0.237D-02 0.141D-01 0.799D-01 0.309D+00 0.604D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=5.38D-07 DE=-8.87D-11 OVMax= 2.98D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.90221189666 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.90221189667 IErMin=12 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 7.47D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.158D-04 0.359D-04 0.128D-03-0.426D-04-0.167D-02 Coeff-Com: -0.459D-02-0.105D-01-0.539D-02 0.832D-01 0.368D+00 0.571D+00 Coeff: 0.227D-04-0.158D-04 0.359D-04 0.128D-03-0.426D-04-0.167D-02 Coeff: -0.459D-02-0.105D-01-0.539D-02 0.832D-01 0.368D+00 0.571D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.52D-07 DE= 1.73D-11 OVMax= 1.41D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.90221189669 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.90221189669 IErMin=13 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 7.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.271D-04 0.577D-05 0.134D-03 0.109D-03-0.311D-03 Coeff-Com: -0.178D-02-0.652D-02-0.133D-01-0.786D-02 0.780D-01 0.233D+00 Coeff-Com: 0.718D+00 Coeff: 0.210D-04-0.271D-04 0.577D-05 0.134D-03 0.109D-03-0.311D-03 Coeff: -0.178D-02-0.652D-02-0.133D-01-0.786D-02 0.780D-01 0.233D+00 Coeff: 0.718D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=9.50D-08 DE=-3.18D-11 OVMax= 6.28D-07 SCF Done: E(RB+HF-LYP) = -1268.90221190 A.U. after 13 cycles Convg = 0.4325D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244899329253D+02 PE=-6.269542869037D+03 EE= 2.637156374388D+03 Leave Link 502 at Wed Jul 16 07:34:06 2008, MaxMem= 1009254400 cpu: 521.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.47317397D-01 Leave Link 801 at Wed Jul 16 07:34:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 07:34:36 2008, MaxMem= 1009254400 cpu: 34.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 07:34:48 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 07:41:50 2008, MaxMem= 1009254400 cpu: 1642.6 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 9.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.893628D+03 2 0.114160D+02 0.312388D+03 3 0.597555D+02 0.117647D+03 0.581598D+03 Isotropic polarizability for W= 0.000000 595.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 07:47:17 2008, MaxMem= 1009254400 cpu: 1260.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29023 -10.16961 -10.16078 -10.15689 -10.14823 Alpha occ. eigenvalues -- -10.13972 -3.47935 -3.47449 -3.45915 -3.45586 Alpha occ. eigenvalues -- -3.45191 -3.44212 -3.43925 -2.12058 -2.11716 Alpha occ. eigenvalues -- -2.11712 -2.11432 -2.11191 -2.11087 -2.09864 Alpha occ. eigenvalues -- -2.09768 -2.09645 -2.09537 -2.09408 -2.09270 Alpha occ. eigenvalues -- -2.09150 -2.08969 -2.08812 -2.08140 -2.08001 Alpha occ. eigenvalues -- -2.07950 -2.07840 -2.07649 -2.07574 -0.88936 Alpha occ. eigenvalues -- -0.74574 -0.70337 -0.57112 -0.56772 -0.46817 Alpha occ. eigenvalues -- -0.42118 -0.40669 -0.37010 -0.35428 -0.33741 Alpha occ. eigenvalues -- -0.30373 -0.26279 -0.23769 -0.23632 -0.22385 Alpha occ. eigenvalues -- -0.21809 -0.21733 -0.21518 -0.21156 -0.20950 Alpha occ. eigenvalues -- -0.20356 -0.20290 -0.20131 -0.19890 -0.19743 Alpha occ. eigenvalues -- -0.19209 -0.18778 -0.18673 -0.18624 -0.18483 Alpha occ. eigenvalues -- -0.18190 -0.17720 -0.17648 -0.17411 -0.17328 Alpha occ. eigenvalues -- -0.17163 -0.17028 -0.16868 -0.16805 -0.16568 Alpha occ. eigenvalues -- -0.16525 -0.16386 -0.16331 -0.16310 -0.16220 Alpha occ. eigenvalues -- -0.15603 -0.15472 -0.15043 -0.14597 -0.11357 Alpha occ. eigenvalues -- -0.08688 -0.04492 -0.02141 Alpha virt. eigenvalues -- 0.02591 0.03619 0.04621 0.05680 0.06292 Alpha virt. eigenvalues -- 0.07465 0.09290 0.09535 0.10167 0.10553 Alpha virt. eigenvalues -- 0.10928 0.11405 0.12650 0.12900 0.13229 Alpha virt. eigenvalues -- 0.13566 0.13649 0.14260 0.14965 0.15758 Alpha virt. eigenvalues -- 0.16369 0.17040 0.17215 0.17451 0.17959 Alpha virt. eigenvalues -- 0.18631 0.19541 0.19811 0.20045 0.20625 Alpha virt. eigenvalues -- 0.21414 0.21585 0.22190 0.23131 0.23331 Alpha virt. eigenvalues -- 0.23554 0.24294 0.24350 0.24907 0.25340 Alpha virt. eigenvalues -- 0.26146 0.27535 0.28323 0.28598 0.29503 Alpha virt. eigenvalues -- 0.30719 0.31360 0.31991 0.33321 0.34000 Alpha virt. eigenvalues -- 0.35393 0.35708 0.38194 0.38706 0.39963 Alpha virt. eigenvalues -- 0.41010 0.42920 0.44059 0.44743 0.45341 Alpha virt. eigenvalues -- 0.45944 0.47302 0.48962 0.49224 0.50254 Alpha virt. eigenvalues -- 0.51820 0.52635 0.54002 0.55375 0.58416 Alpha virt. eigenvalues -- 0.61767 0.64345 0.64944 0.64997 0.66285 Alpha virt. eigenvalues -- 0.66827 0.68530 0.68912 0.69605 0.70954 Alpha virt. eigenvalues -- 0.71724 0.72828 0.74043 0.74382 0.74890 Alpha virt. eigenvalues -- 0.76223 0.77156 0.77519 0.79336 0.79818 Alpha virt. eigenvalues -- 0.80552 0.81650 0.82211 0.82542 0.85070 Alpha virt. eigenvalues -- 0.88287 0.89590 0.90041 0.90232 0.91847 Alpha virt. eigenvalues -- 0.94814 0.96105 0.96949 0.98460 0.99790 Alpha virt. eigenvalues -- 1.00117 1.01559 1.03704 1.06402 1.08340 Alpha virt. eigenvalues -- 1.11040 1.12763 1.15478 1.17328 1.19003 Alpha virt. eigenvalues -- 1.20891 1.24811 1.26670 1.28594 1.30233 Alpha virt. eigenvalues -- 1.36754 1.49041 1.54423 1.62517 1.79643 Alpha virt. eigenvalues -- 1.85229 1.99042 2.13196 2.27649 3.18600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307193 0.439916 -0.070992 -0.019922 -0.192653 0.441179 2 C 0.439916 5.124675 0.517671 -0.054983 -0.021535 -0.049831 3 C -0.070992 0.517671 5.046861 0.509403 -0.065951 -0.034246 4 C -0.019922 -0.054983 0.509403 5.089310 0.445574 -0.044848 5 C -0.192653 -0.021535 -0.065951 0.445574 5.325512 0.411682 6 N 0.441179 -0.049831 -0.034246 -0.044848 0.411682 6.426654 7 H 0.003833 -0.027605 0.320133 -0.022152 0.004304 -0.000153 8 H 0.319882 -0.046102 0.004197 -0.001006 0.005900 -0.021127 9 H -0.015698 0.310094 -0.019568 0.003593 0.000564 0.003709 10 H 0.000669 0.003747 -0.025426 0.314093 -0.016660 0.003580 11 H 0.004645 -0.000763 0.004911 -0.038527 0.317221 -0.022167 12 Ag -0.021014 -0.000571 -0.003637 0.001343 -0.018994 0.076197 13 Ag -0.006552 0.001447 0.000083 0.000475 -0.004438 0.002175 14 Ag -0.000363 0.000204 -0.000189 0.000092 -0.000929 -0.003384 15 Ag -0.004783 0.000457 0.000193 0.001057 0.001012 0.005510 16 Ag 0.000044 -0.000015 0.000010 -0.000051 -0.000625 0.000091 17 Ag 0.000471 -0.000296 0.000492 -0.002725 -0.007779 -0.002243 18 Ag -0.000616 0.000320 0.000605 -0.000561 -0.020341 0.000496 7 8 9 10 11 12 1 C 0.003833 0.319882 -0.015698 0.000669 0.004645 -0.021014 2 C -0.027605 -0.046102 0.310094 0.003747 -0.000763 -0.000571 3 C 0.320133 0.004197 -0.019568 -0.025426 0.004911 -0.003637 4 C -0.022152 -0.001006 0.003593 0.314093 -0.038527 0.001343 5 C 0.004304 0.005900 0.000564 -0.016660 0.317221 -0.018994 6 N -0.000153 -0.021127 0.003709 0.003580 -0.022167 0.076197 7 H 0.496174 -0.000069 -0.001191 -0.001349 -0.000058 0.000731 8 H -0.000069 0.455656 0.001813 0.000002 -0.000081 0.013897 9 H -0.001191 0.001813 0.495773 -0.000085 0.000002 0.002343 10 H -0.001349 0.000002 -0.000085 0.457504 0.001027 0.000315 11 H -0.000058 -0.000081 0.000002 0.001027 0.409497 0.007227 12 Ag 0.000731 0.013897 0.002343 0.000315 0.007227 18.553511 13 Ag -0.000048 0.004072 -0.000240 0.000050 0.000602 0.117868 14 Ag 0.000012 -0.000137 0.000007 -0.000024 0.000368 0.053827 15 Ag -0.000005 0.000835 0.000059 0.000476 -0.004410 0.077727 16 Ag 0.000001 -0.000018 -0.000001 0.000010 0.000430 0.008075 17 Ag -0.000152 -0.000053 0.000062 -0.000351 0.010512 0.027539 18 Ag 0.000381 0.000071 -0.000105 0.011987 0.015085 -0.006339 13 14 15 16 17 18 1 C -0.006552 -0.000363 -0.004783 0.000044 0.000471 -0.000616 2 C 0.001447 0.000204 0.000457 -0.000015 -0.000296 0.000320 3 C 0.000083 -0.000189 0.000193 0.000010 0.000492 0.000605 4 C 0.000475 0.000092 0.001057 -0.000051 -0.002725 -0.000561 5 C -0.004438 -0.000929 0.001012 -0.000625 -0.007779 -0.020341 6 N 0.002175 -0.003384 0.005510 0.000091 -0.002243 0.000496 7 H -0.000048 0.000012 -0.000005 0.000001 -0.000152 0.000381 8 H 0.004072 -0.000137 0.000835 -0.000018 -0.000053 0.000071 9 H -0.000240 0.000007 0.000059 -0.000001 0.000062 -0.000105 10 H 0.000050 -0.000024 0.000476 0.000010 -0.000351 0.011987 11 H 0.000602 0.000368 -0.004410 0.000430 0.010512 0.015085 12 Ag 0.117868 0.053827 0.077727 0.008075 0.027539 -0.006339 13 Ag 18.995227 0.199705 0.062386 -0.001932 -0.000891 -0.000378 14 Ag 0.199705 18.739101 0.145534 -0.006034 -0.003803 0.002578 15 Ag 0.062386 0.145534 18.694417 0.110251 0.032088 0.044453 16 Ag -0.001932 -0.006034 0.110251 18.831219 0.164513 0.018088 17 Ag -0.000891 -0.003803 0.032088 0.164513 18.749773 0.217776 18 Ag -0.000378 0.002578 0.044453 0.018088 0.217776 19.005364 Mulliken atomic charges: 1 1 C -0.185240 2 C -0.196833 3 C -0.184551 4 C -0.180165 5 C -0.161865 6 N -0.193272 7 H 0.227213 8 H 0.262267 9 H 0.218866 10 H 0.250435 11 H 0.294479 12 Ag 0.109955 13 Ag -0.369611 14 Ag -0.126568 15 Ag -0.167257 16 Ag -0.124057 17 Ag -0.184934 18 Ag -0.288863 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077027 2 C 0.022033 3 C 0.042662 4 C 0.070270 5 C 0.132614 6 N -0.193272 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.109955 13 Ag -0.369611 14 Ag -0.126568 15 Ag -0.167257 16 Ag -0.124057 17 Ag -0.184934 18 Ag -0.288863 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.037183 2 C -0.098200 3 C 0.090019 4 C -0.147413 5 C 0.067828 6 N -0.272655 7 H 0.026539 8 H 0.076287 9 H 0.033404 10 H 0.090071 11 H 0.092977 12 Ag 0.303575 13 Ag -0.728451 14 Ag 0.120228 15 Ag 0.101378 16 Ag -0.481175 17 Ag 0.130054 18 Ag -0.441649 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.113470 2 C -0.064796 3 C 0.116558 4 C -0.057342 5 C 0.160805 6 N -0.272655 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.303575 13 Ag -0.728451 14 Ag 0.120228 15 Ag 0.101378 16 Ag -0.481175 17 Ag 0.130054 18 Ag -0.441649 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 22985.1061 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.5768 Y= -0.1021 Z= 18.8140 Tot= 27.1520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -335.9264 YY= -192.4223 ZZ= -257.6061 XY= -10.4539 XZ= 40.9038 YZ= -4.1910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.9415 YY= 69.5627 ZZ= 4.3788 XY= -10.4539 XZ= 40.9038 YZ= -4.1910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3336.0484 YYY= -80.5066 ZZZ= 1832.6185 XYY= -787.6245 XXY= -98.8867 XXZ= 820.6364 XZZ= -899.1668 YZZ= 6.5658 YYZ= 509.1299 XYZ= -11.2928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-35159.8663 YYYY= -935.2286 ZZZZ=-15575.4164 XXXY= -1027.4354 XXXZ= 8040.0530 YYYX= -525.0363 YYYZ= -687.8295 ZZZX= 6488.4841 ZZZY= -735.7017 XXYY= -4944.5056 XXZZ= -8225.7936 YYZZ= -2571.6549 XXYZ= -343.5069 YYXZ= 1988.5231 ZZXY= -87.1835 N-N= 1.738994349827D+03 E-N=-6.269542870012D+03 KE= 6.244899329253D+02 Exact polarizability: 893.628 11.416 312.388 59.756 117.647 581.598 Approx polarizability:1610.648 -31.950 551.281 8.038 232.6581050.376 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 07:47:28 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-7.70210357D+00-4.01658209D-02 7.40201224D+00 Polarizability= 8.93628102D+02 1.14160425D+01 3.12388323D+02 5.97555055D+01 1.17646706D+02 5.81598164D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017528 0.000042279 0.000187289 2 6 0.000146551 -0.000027936 -0.000298407 3 6 0.000236012 0.000024378 -0.000053116 4 6 -0.000175374 0.000095834 0.000462739 5 6 0.000027892 -0.000131646 -0.000386811 6 7 -0.000418869 0.000031980 0.000266376 7 1 0.000154343 0.000004615 0.000115937 8 1 -0.000024725 -0.000043594 -0.000244810 9 1 -0.000193515 -0.000026565 0.000064994 10 1 0.000097860 -0.000036036 -0.000130240 11 1 0.000373141 0.000076263 0.000109548 12 47 0.000389805 0.000011975 -0.000096955 13 47 -0.002192056 0.000034491 0.000254033 14 47 0.000962813 -0.000037330 -0.000225560 15 47 0.001247467 -0.000186775 -0.000086867 16 47 -0.001526706 0.000159434 0.000009850 17 47 -0.000508630 0.000157220 0.000330884 18 47 -0.000503265 -0.000148587 -0.000278884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192056 RMS 0.000469760 Leave Link 716 at Wed Jul 16 07:47:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 07:47:50 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 07:48:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 07:48:17 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1741.5802889142 hartrees. Leave Link 303 at Wed Jul 16 07:48:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 07:48:39 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91845962624 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91845962624 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.33D-04 MaxDP=9.09D-03 OVMax= 3.69D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91864489917 Delta-E= -0.000185272931 Rises=F Damp=T DIIS: error= 5.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91864489917 IErMin= 2 ErrMin= 5.97D-04 ErrMax= 5.97D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: -0.727D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.723D+00 0.172D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=6.60D-03 DE=-1.85D-04 OVMax= 1.61D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.91899874757 Delta-E= -0.000353848395 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91899874757 IErMin= 3 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 9.53D-06 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.325D+00 0.802D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.325D+00 0.800D+00 0.525D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=1.58D-03 DE=-3.54D-04 OVMax= 3.72D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91901035122 Delta-E= -0.000011603654 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91901035122 IErMin= 4 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-01-0.854D-01 0.283D+00 0.723D+00 Coeff: 0.791D-01-0.854D-01 0.283D+00 0.723D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=8.60D-04 DE=-1.16D-05 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91901377601 Delta-E= -0.000003424786 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91901377601 IErMin= 5 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-01-0.104D+00 0.100D+00 0.371D+00 0.564D+00 Coeff: 0.686D-01-0.104D+00 0.100D+00 0.371D+00 0.564D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.97D-04 DE=-3.42D-06 OVMax= 4.72D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91901404378 Delta-E= -0.000000267773 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91901404378 IErMin= 6 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01-0.484D-01 0.198D-01 0.118D+00 0.336D+00 0.545D+00 Coeff: 0.298D-01-0.484D-01 0.198D-01 0.118D+00 0.336D+00 0.545D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=7.28D-05 DE=-2.68D-07 OVMax= 1.90D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91901409013 Delta-E= -0.000000046353 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91901409013 IErMin= 7 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-02-0.154D-01-0.543D-03 0.209D-01 0.123D+00 0.314D+00 Coeff-Com: 0.549D+00 Coeff: 0.895D-02-0.154D-01-0.543D-03 0.209D-01 0.123D+00 0.314D+00 Coeff: 0.549D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=1.40D-05 DE=-4.64D-08 OVMax= 4.23D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91901409457 Delta-E= -0.000000004434 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91901409457 IErMin= 8 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-03-0.165D-02-0.333D-02-0.656D-02 0.213D-01 0.112D+00 Coeff-Com: 0.351D+00 0.526D+00 Coeff: 0.641D-03-0.165D-02-0.333D-02-0.656D-02 0.213D-01 0.112D+00 Coeff: 0.351D+00 0.526D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=7.02D-06 DE=-4.43D-09 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91901409529 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91901409529 IErMin= 9 ErrMin= 6.66D-07 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-03 0.984D-03-0.201D-02-0.641D-02 0.167D-04 0.319D-01 Coeff-Com: 0.145D+00 0.298D+00 0.534D+00 Coeff: -0.756D-03 0.984D-03-0.201D-02-0.641D-02 0.167D-04 0.319D-01 Coeff: 0.145D+00 0.298D+00 0.534D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=2.52D-06 DE=-7.21D-10 OVMax= 5.63D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91901409537 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91901409537 IErMin=10 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 8.71D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.697D-03-0.648D-03-0.249D-02-0.164D-02 0.333D-02 Coeff-Com: 0.325D-01 0.900D-01 0.313D+00 0.566D+00 Coeff: -0.457D-03 0.697D-03-0.648D-03-0.249D-02-0.164D-02 0.333D-02 Coeff: 0.325D-01 0.900D-01 0.313D+00 0.566D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=9.12D-07 DE=-7.78D-11 OVMax= 3.02D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91901409541 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91901409541 IErMin=11 ErrMin= 8.48D-08 ErrMax= 8.48D-08 EMaxC= 1.00D-01 BMatC= 8.73D-13 BMatP= 8.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.158D-03-0.623D-04-0.380D-03-0.449D-03-0.211D-02 Coeff-Com: -0.347D-02-0.133D-02 0.767D-01 0.289D+00 0.642D+00 Coeff: -0.940D-04 0.158D-03-0.623D-04-0.380D-03-0.449D-03-0.211D-02 Coeff: -0.347D-02-0.133D-02 0.767D-01 0.289D+00 0.642D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=3.36D-07 DE=-4.46D-11 OVMax= 1.32D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91901409539 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91901409541 IErMin=12 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 8.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-05 0.271D-05 0.467D-04 0.103D-03-0.918D-04-0.176D-02 Coeff-Com: -0.667D-02-0.142D-01 0.420D-03 0.906D-01 0.379D+00 0.552D+00 Coeff: 0.436D-05 0.271D-05 0.467D-04 0.103D-03-0.918D-04-0.176D-02 Coeff: -0.667D-02-0.142D-01 0.420D-03 0.906D-01 0.379D+00 0.552D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=1.49D-07 DE= 2.14D-11 OVMax= 6.84D-07 SCF Done: E(RB+HF-LYP) = -1268.91901410 A.U. after 12 cycles Convg = 0.5208D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244882118025D+02 PE=-6.272250369446D+03 EE= 2.637262854634D+03 Leave Link 502 at Wed Jul 16 07:50:53 2008, MaxMem= 1009254400 cpu: 492.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.48540236D-01 Leave Link 801 at Wed Jul 16 07:51:04 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 07:51:23 2008, MaxMem= 1009254400 cpu: 34.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 07:51:35 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 07:58:37 2008, MaxMem= 1009254400 cpu: 1640.4 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.882142D+03 2 0.554342D+01 0.311925D+03 3 0.540109D+02 0.120675D+03 0.581611D+03 Isotropic polarizability for W= 0.000000 591.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 08:04:00 2008, MaxMem= 1009254400 cpu: 1248.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30155 -10.18011 -10.17323 -10.16794 -10.15816 Alpha occ. eigenvalues -- -10.15199 -3.49075 -3.48639 -3.47536 -3.47274 Alpha occ. eigenvalues -- -3.46902 -3.46017 -3.45327 -2.13215 -2.12857 Alpha occ. eigenvalues -- -2.12845 -2.12615 -2.12378 -2.12285 -2.11614 Alpha occ. eigenvalues -- -2.11359 -2.11235 -2.11207 -2.11109 -2.10886 Alpha occ. eigenvalues -- -2.10868 -2.10669 -2.10523 -2.10038 -2.09734 Alpha occ. eigenvalues -- -2.09663 -2.09268 -2.09117 -2.08957 -0.90063 Alpha occ. eigenvalues -- -0.75679 -0.71463 -0.58229 -0.57892 -0.47929 Alpha occ. eigenvalues -- -0.43233 -0.41786 -0.38140 -0.36553 -0.34858 Alpha occ. eigenvalues -- -0.31524 -0.27428 -0.24971 -0.24816 -0.23985 Alpha occ. eigenvalues -- -0.23146 -0.22978 -0.22921 -0.22373 -0.22249 Alpha occ. eigenvalues -- -0.21838 -0.21793 -0.21437 -0.21280 -0.21128 Alpha occ. eigenvalues -- -0.20632 -0.20437 -0.20378 -0.20093 -0.19842 Alpha occ. eigenvalues -- -0.19759 -0.19420 -0.19237 -0.19200 -0.18887 Alpha occ. eigenvalues -- -0.18634 -0.18453 -0.18402 -0.18371 -0.18313 Alpha occ. eigenvalues -- -0.18294 -0.17688 -0.17680 -0.17609 -0.17594 Alpha occ. eigenvalues -- -0.17511 -0.17296 -0.16779 -0.15948 -0.12691 Alpha occ. eigenvalues -- -0.10283 -0.06479 -0.03389 Alpha virt. eigenvalues -- 0.01465 0.02168 0.03505 0.03982 0.05068 Alpha virt. eigenvalues -- 0.06141 0.07673 0.07945 0.08225 0.09183 Alpha virt. eigenvalues -- 0.09386 0.09719 0.11416 0.11516 0.11669 Alpha virt. eigenvalues -- 0.12223 0.12684 0.12786 0.13228 0.13746 Alpha virt. eigenvalues -- 0.14381 0.15385 0.15586 0.15682 0.16534 Alpha virt. eigenvalues -- 0.17496 0.18211 0.18333 0.18403 0.19160 Alpha virt. eigenvalues -- 0.19670 0.20136 0.20464 0.21296 0.21777 Alpha virt. eigenvalues -- 0.22066 0.22907 0.23150 0.23776 0.24066 Alpha virt. eigenvalues -- 0.24975 0.25695 0.26839 0.27144 0.28080 Alpha virt. eigenvalues -- 0.29264 0.29542 0.30559 0.32122 0.32838 Alpha virt. eigenvalues -- 0.34253 0.34390 0.37040 0.37486 0.38625 Alpha virt. eigenvalues -- 0.39721 0.41717 0.42809 0.43446 0.44274 Alpha virt. eigenvalues -- 0.44496 0.45747 0.47804 0.48118 0.49080 Alpha virt. eigenvalues -- 0.50629 0.51477 0.52850 0.54081 0.57138 Alpha virt. eigenvalues -- 0.60307 0.63008 0.63574 0.63845 0.64683 Alpha virt. eigenvalues -- 0.65458 0.67061 0.67577 0.68085 0.69566 Alpha virt. eigenvalues -- 0.70484 0.71285 0.72290 0.73049 0.73365 Alpha virt. eigenvalues -- 0.74773 0.75881 0.76053 0.77730 0.78131 Alpha virt. eigenvalues -- 0.79339 0.80070 0.80686 0.81117 0.83519 Alpha virt. eigenvalues -- 0.87011 0.88058 0.88637 0.88913 0.90344 Alpha virt. eigenvalues -- 0.93492 0.94454 0.95641 0.96832 0.98235 Alpha virt. eigenvalues -- 0.98591 0.99885 1.02297 1.05095 1.06960 Alpha virt. eigenvalues -- 1.09730 1.11750 1.14212 1.16067 1.17939 Alpha virt. eigenvalues -- 1.19864 1.23738 1.25387 1.27303 1.29026 Alpha virt. eigenvalues -- 1.35367 1.47931 1.53228 1.61232 1.78461 Alpha virt. eigenvalues -- 1.83429 1.97378 2.11536 2.26124 3.17280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299681 0.441525 -0.070469 -0.019963 -0.192598 0.441452 2 C 0.441525 5.113264 0.518440 -0.054665 -0.021441 -0.049285 3 C -0.070469 0.518440 5.045755 0.509597 -0.066311 -0.034350 4 C -0.019963 -0.054665 0.509597 5.093146 0.445674 -0.045089 5 C -0.192598 -0.021441 -0.066311 0.445674 5.321045 0.412239 6 N 0.441452 -0.049285 -0.034350 -0.045089 0.412239 6.425767 7 H 0.003893 -0.026516 0.320342 -0.023234 0.004231 -0.000157 8 H 0.320987 -0.044991 0.004240 -0.000969 0.005830 -0.021560 9 H -0.015638 0.312316 -0.019938 0.003540 0.000612 0.003650 10 H 0.000654 0.003748 -0.025479 0.313439 -0.016653 0.003619 11 H 0.004740 -0.000793 0.004869 -0.039685 0.319606 -0.022389 12 Ag -0.019333 -0.000525 -0.003576 0.001353 -0.019898 0.076367 13 Ag -0.007519 0.001509 0.000036 0.000368 -0.003803 0.002009 14 Ag 0.000164 0.000151 -0.000184 0.000087 -0.000891 -0.003474 15 Ag -0.004387 0.000471 0.000162 0.001115 0.001142 0.005695 16 Ag 0.000078 -0.000027 0.000016 -0.000041 -0.000921 0.000095 17 Ag 0.000527 -0.000328 0.000565 -0.002965 -0.008033 -0.002161 18 Ag -0.000455 0.000377 0.000416 -0.000074 -0.016127 0.000334 7 8 9 10 11 12 1 C 0.003893 0.320987 -0.015638 0.000654 0.004740 -0.019333 2 C -0.026516 -0.044991 0.312316 0.003748 -0.000793 -0.000525 3 C 0.320342 0.004240 -0.019938 -0.025479 0.004869 -0.003576 4 C -0.023234 -0.000969 0.003540 0.313439 -0.039685 0.001353 5 C 0.004231 0.005830 0.000612 -0.016653 0.319606 -0.019898 6 N -0.000157 -0.021560 0.003650 0.003619 -0.022389 0.076367 7 H 0.495671 -0.000068 -0.001252 -0.001355 -0.000060 0.000735 8 H -0.000068 0.452640 0.001663 0.000002 -0.000082 0.013156 9 H -0.001252 0.001663 0.487145 -0.000085 0.000002 0.002215 10 H -0.001355 0.000002 -0.000085 0.463935 0.001002 0.000288 11 H -0.000060 -0.000082 0.000002 0.001002 0.415686 0.007621 12 Ag 0.000735 0.013156 0.002215 0.000288 0.007621 18.547348 13 Ag -0.000048 0.004189 -0.000222 0.000046 0.000512 0.111993 14 Ag 0.000011 -0.000394 0.000007 -0.000026 0.000337 0.051234 15 Ag -0.000002 0.000746 0.000048 0.000528 -0.004771 0.082920 16 Ag 0.000001 -0.000027 -0.000001 0.000015 0.000517 0.010497 17 Ag -0.000153 -0.000070 0.000065 -0.000364 0.010316 0.032205 18 Ag 0.000351 0.000060 -0.000113 0.011694 0.013014 -0.005202 13 14 15 16 17 18 1 C -0.007519 0.000164 -0.004387 0.000078 0.000527 -0.000455 2 C 0.001509 0.000151 0.000471 -0.000027 -0.000328 0.000377 3 C 0.000036 -0.000184 0.000162 0.000016 0.000565 0.000416 4 C 0.000368 0.000087 0.001115 -0.000041 -0.002965 -0.000074 5 C -0.003803 -0.000891 0.001142 -0.000921 -0.008033 -0.016127 6 N 0.002009 -0.003474 0.005695 0.000095 -0.002161 0.000334 7 H -0.000048 0.000011 -0.000002 0.000001 -0.000153 0.000351 8 H 0.004189 -0.000394 0.000746 -0.000027 -0.000070 0.000060 9 H -0.000222 0.000007 0.000048 -0.000001 0.000065 -0.000113 10 H 0.000046 -0.000026 0.000528 0.000015 -0.000364 0.011694 11 H 0.000512 0.000337 -0.004771 0.000517 0.010316 0.013014 12 Ag 0.111993 0.051234 0.082920 0.010497 0.032205 -0.005202 13 Ag 18.982696 0.180885 0.052862 -0.000796 0.000358 -0.000265 14 Ag 0.180885 18.703625 0.150954 0.002076 -0.000624 0.002306 15 Ag 0.052862 0.150954 18.711608 0.105477 0.036128 0.045651 16 Ag -0.000796 0.002076 0.105477 18.834342 0.168073 0.022993 17 Ag 0.000358 -0.000624 0.036128 0.168073 18.772214 0.219964 18 Ag -0.000265 0.002306 0.045651 0.022993 0.219964 19.004195 Mulliken atomic charges: 1 1 C -0.183338 2 C -0.193230 3 C -0.184132 4 C -0.181635 5 C -0.163706 6 N -0.192762 7 H 0.227609 8 H 0.264648 9 H 0.225987 10 H 0.244996 11 H 0.289559 12 Ag 0.110604 13 Ag -0.324808 14 Ag -0.086244 15 Ag -0.186347 16 Ag -0.142369 17 Ag -0.225717 18 Ag -0.299117 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081310 2 C 0.032758 3 C 0.043477 4 C 0.063362 5 C 0.125853 6 N -0.192762 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.110604 13 Ag -0.324808 14 Ag -0.086244 15 Ag -0.186347 16 Ag -0.142369 17 Ag -0.225717 18 Ag -0.299117 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.042013 2 C -0.092565 3 C 0.089473 4 C -0.147704 5 C 0.066992 6 N -0.284320 7 H 0.028056 8 H 0.082925 9 H 0.038732 10 H 0.083816 11 H 0.087192 12 Ag 0.312531 13 Ag -0.658457 14 Ag 0.161741 15 Ag 0.030383 16 Ag -0.522651 17 Ag 0.180947 18 Ag -0.499105 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124938 2 C -0.053833 3 C 0.117529 4 C -0.063888 5 C 0.154185 6 N -0.284320 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.312531 13 Ag -0.658457 14 Ag 0.161741 15 Ag 0.030383 16 Ag -0.522651 17 Ag 0.180947 18 Ag -0.499105 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 23006.1019 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.8647 Y= -1.6365 Z= 17.9714 Tot= 29.9195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -366.8637 YY= -193.4068 ZZ= -253.9245 XY= -16.8534 XZ= 51.4792 YZ= -0.8671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.4654 YY= 77.9915 ZZ= 17.4739 XY= -16.8534 XZ= 51.4792 YZ= -0.8671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3637.2578 YYY= -92.1407 ZZZ= 1806.8534 XYY= -805.8546 XXY= -146.3477 XXZ= 890.2471 XZZ= -959.6536 YZZ= -13.4613 YYZ= 503.1235 XYZ= -8.7020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-37905.5415 YYYY= -952.6196 ZZZZ=-15416.1875 XXXY= -1364.3757 XXXZ= 8811.4908 YYYX= -583.0928 YYYZ= -671.0591 ZZZX= 6773.7276 ZZZY= -638.2558 XXYY= -5079.0283 XXZZ= -8631.6323 YYZZ= -2549.8943 XXYZ= -330.4664 YYXZ= 1994.5791 ZZXY= -122.1453 N-N= 1.741580288914D+03 E-N=-6.272250377647D+03 KE= 6.244882118025D+02 Exact polarizability: 882.142 5.543 311.925 54.011 120.675 581.611 Approx polarizability:1645.320 -43.364 551.991 4.425 235.5841047.619 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 08:04:12 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-9.38910917D+00-6.43855844D-01 7.07049225D+00 Polarizability= 8.82141860D+02 5.54342233D+00 3.11924582D+02 5.40109001D+01 1.20674970D+02 5.81610831D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018992 0.000000976 -0.000083706 2 6 -0.000023377 0.000284221 0.000045537 3 6 -0.000022313 0.000173493 -0.000153207 4 6 -0.000026274 0.000174769 0.000036239 5 6 -0.000017265 -0.000069039 -0.000009033 6 7 0.000005521 0.000210490 0.000133451 7 1 0.000001582 -0.000254662 0.000102837 8 1 0.000031114 -0.000167406 -0.000000689 9 1 -0.000000290 -0.000294038 0.000027843 10 1 0.000067605 -0.000208897 0.000022795 11 1 -0.000045245 -0.000109810 0.000023040 12 47 -0.000067180 0.000008731 -0.000273375 13 47 0.000058123 0.000686397 0.000032943 14 47 -0.000010549 0.000059554 0.000001102 15 47 -0.000049560 0.000271804 0.000085123 16 47 -0.000071928 0.000430481 0.000375855 17 47 0.000135199 -0.000040657 -0.000800359 18 47 0.000015845 0.000733320 0.000433604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800359 RMS 0.000230143 Leave Link 716 at Wed Jul 16 08:04:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 08:04:34 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 08:04:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 08:05:01 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1741.3889133352 hartrees. Leave Link 303 at Wed Jul 16 08:05:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 08:05:23 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.91824606340 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.91824606340 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 GapD= 0.054 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.35D-04 MaxDP=9.04D-03 OVMax= 3.67D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.91849398074 Delta-E= -0.000247917344 Rises=F Damp=T DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.91849398074 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.140D+00 0.860D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=4.54D-03 DE=-2.48D-04 OVMax= 1.67D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.91878380931 Delta-E= -0.000289828571 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.91878380931 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.748D-01 0.408D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.746D-01 0.407D+00 0.518D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=1.55D-03 DE=-2.90D-04 OVMax= 3.77D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.91879622314 Delta-E= -0.000012413832 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.91879622314 IErMin= 4 ErrMin= 5.93D-05 ErrMax= 5.93D-05 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-01-0.389D-01 0.276D+00 0.727D+00 Coeff: 0.353D-01-0.389D-01 0.276D+00 0.727D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=9.16D-04 DE=-1.24D-05 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.91879964638 Delta-E= -0.000003423233 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.91879964638 IErMin= 5 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.514D-01 0.962D-01 0.371D+00 0.569D+00 Coeff: 0.159D-01-0.514D-01 0.962D-01 0.371D+00 0.569D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=1.99D-04 DE=-3.42D-06 OVMax= 4.87D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.91879992140 Delta-E= -0.000000275025 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.91879992140 IErMin= 6 ErrMin= 6.09D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-02-0.243D-01 0.198D-01 0.120D+00 0.336D+00 0.543D+00 Coeff: 0.556D-02-0.243D-01 0.198D-01 0.120D+00 0.336D+00 0.543D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=7.29D-05 DE=-2.75D-07 OVMax= 1.99D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.91879996887 Delta-E= -0.000000047469 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.91879996887 IErMin= 7 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.694D-02-0.646D-03 0.177D-01 0.110D+00 0.290D+00 Coeff-Com: 0.589D+00 Coeff: 0.106D-02-0.694D-02-0.646D-03 0.177D-01 0.110D+00 0.290D+00 Coeff: 0.589D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=1.57D-05 DE=-4.75D-08 OVMax= 4.72D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.91879997244 Delta-E= -0.000000003573 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.91879997244 IErMin= 8 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03-0.637D-03-0.314D-02-0.702D-02 0.179D-01 0.105D+00 Coeff-Com: 0.369D+00 0.520D+00 Coeff: -0.209D-03-0.637D-03-0.314D-02-0.702D-02 0.179D-01 0.105D+00 Coeff: 0.369D+00 0.520D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=6.49D-06 DE=-3.57D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.91879997311 Delta-E= -0.000000000667 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.91879997311 IErMin= 9 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.482D-03-0.182D-02-0.611D-02-0.479D-03 0.298D-01 Coeff-Com: 0.148D+00 0.289D+00 0.541D+00 Coeff: -0.251D-03 0.482D-03-0.182D-02-0.611D-02-0.479D-03 0.298D-01 Coeff: 0.148D+00 0.289D+00 0.541D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=2.47D-06 DE=-6.67D-10 OVMax= 5.33D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.91879997314 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.91879997314 IErMin=10 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 9.45D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.353D-03-0.606D-03-0.245D-02-0.191D-02 0.269D-02 Coeff-Com: 0.324D-01 0.888D-01 0.341D+00 0.540D+00 Coeff: -0.109D-03 0.353D-03-0.606D-03-0.245D-02-0.191D-02 0.269D-02 Coeff: 0.324D-01 0.888D-01 0.341D+00 0.540D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.11D-06 DE=-2.50D-11 OVMax= 2.77D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.91879997319 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.91879997319 IErMin=11 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 9.15D-13 BMatP= 9.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.922D-04-0.648D-04-0.399D-03-0.582D-03-0.250D-02 Coeff-Com: -0.455D-02-0.146D-02 0.964D-01 0.288D+00 0.625D+00 Coeff: -0.174D-04 0.922D-04-0.648D-04-0.399D-03-0.582D-03-0.250D-02 Coeff: -0.455D-02-0.146D-02 0.964D-01 0.288D+00 0.625D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=3.59D-07 DE=-5.41D-11 OVMax= 1.34D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.91879997316 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.91879997319 IErMin=12 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 9.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-05 0.249D-05 0.474D-04 0.115D-03-0.975D-04-0.191D-02 Coeff-Com: -0.755D-02-0.148D-01 0.375D-02 0.866D-01 0.373D+00 0.561D+00 Coeff: 0.553D-05 0.249D-05 0.474D-04 0.115D-03-0.975D-04-0.191D-02 Coeff: -0.755D-02-0.148D-01 0.375D-02 0.866D-01 0.373D+00 0.561D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=1.30D-07 DE= 2.91D-11 OVMax= 7.27D-07 SCF Done: E(RB+HF-LYP) = -1268.91879997 A.U. after 12 cycles Convg = 0.5448D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244857003942D+02 PE=-6.272070884667D+03 EE= 2.637277470965D+03 Leave Link 502 at Wed Jul 16 08:07:37 2008, MaxMem= 1009254400 cpu: 492.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.52176823D-01 Leave Link 801 at Wed Jul 16 08:07:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 08:08:08 2008, MaxMem= 1009254400 cpu: 34.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 08:08:19 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 08:15:21 2008, MaxMem= 1009254400 cpu: 1643.4 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 8.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.894714D+03 2 0.585664D+01 0.310934D+03 3 0.482365D+02 0.120808D+03 0.581248D+03 Isotropic polarizability for W= 0.000000 595.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 08:20:44 2008, MaxMem= 1009254400 cpu: 1242.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29919 -10.17761 -10.17022 -10.16430 -10.15505 Alpha occ. eigenvalues -- -10.14859 -3.49096 -3.48729 -3.47308 -3.47298 Alpha occ. eigenvalues -- -3.46810 -3.45696 -3.45423 -2.13253 -2.12879 Alpha occ. eigenvalues -- -2.12872 -2.12688 -2.12464 -2.12373 -2.11406 Alpha occ. eigenvalues -- -2.11227 -2.11158 -2.11091 -2.11001 -2.10911 Alpha occ. eigenvalues -- -2.10772 -2.10571 -2.10425 -2.09720 -2.09421 Alpha occ. eigenvalues -- -2.09363 -2.09349 -2.09213 -2.09054 -0.89798 Alpha occ. eigenvalues -- -0.75348 -0.71170 -0.57936 -0.57568 -0.47615 Alpha occ. eigenvalues -- -0.42931 -0.41470 -0.37841 -0.36222 -0.34584 Alpha occ. eigenvalues -- -0.31218 -0.27318 -0.24979 -0.24611 -0.23889 Alpha occ. eigenvalues -- -0.23102 -0.22962 -0.22895 -0.22398 -0.22227 Alpha occ. eigenvalues -- -0.21779 -0.21665 -0.21371 -0.21153 -0.21015 Alpha occ. eigenvalues -- -0.20595 -0.20317 -0.20247 -0.20022 -0.19789 Alpha occ. eigenvalues -- -0.19724 -0.19295 -0.19157 -0.19012 -0.18784 Alpha occ. eigenvalues -- -0.18618 -0.18418 -0.18306 -0.18276 -0.18093 Alpha occ. eigenvalues -- -0.18083 -0.17781 -0.17763 -0.17648 -0.17584 Alpha occ. eigenvalues -- -0.17335 -0.17108 -0.16620 -0.15947 -0.12713 Alpha occ. eigenvalues -- -0.10230 -0.06167 -0.03449 Alpha virt. eigenvalues -- 0.01768 0.02142 0.03807 0.04072 0.05022 Alpha virt. eigenvalues -- 0.06133 0.07849 0.08270 0.08582 0.09074 Alpha virt. eigenvalues -- 0.09474 0.10041 0.11269 0.11377 0.11620 Alpha virt. eigenvalues -- 0.11980 0.12670 0.12990 0.13208 0.13833 Alpha virt. eigenvalues -- 0.14424 0.15334 0.15673 0.15786 0.16432 Alpha virt. eigenvalues -- 0.17597 0.18175 0.18497 0.18683 0.19356 Alpha virt. eigenvalues -- 0.19770 0.20139 0.20633 0.21595 0.21919 Alpha virt. eigenvalues -- 0.22043 0.23093 0.23155 0.23768 0.24344 Alpha virt. eigenvalues -- 0.25000 0.25827 0.26925 0.27356 0.28105 Alpha virt. eigenvalues -- 0.29480 0.29768 0.30710 0.32468 0.32993 Alpha virt. eigenvalues -- 0.34386 0.34622 0.37199 0.37761 0.38807 Alpha virt. eigenvalues -- 0.39752 0.42039 0.43003 0.43596 0.44589 Alpha virt. eigenvalues -- 0.44716 0.46081 0.48087 0.48390 0.49267 Alpha virt. eigenvalues -- 0.51036 0.51629 0.53106 0.54240 0.57412 Alpha virt. eigenvalues -- 0.60318 0.63085 0.63641 0.64009 0.64789 Alpha virt. eigenvalues -- 0.65701 0.67180 0.67696 0.68258 0.69685 Alpha virt. eigenvalues -- 0.70793 0.71470 0.72496 0.73117 0.73475 Alpha virt. eigenvalues -- 0.74901 0.75900 0.76342 0.77934 0.78338 Alpha virt. eigenvalues -- 0.79536 0.80158 0.80810 0.81188 0.83600 Alpha virt. eigenvalues -- 0.86965 0.88189 0.88684 0.88972 0.90441 Alpha virt. eigenvalues -- 0.93534 0.94646 0.95619 0.96934 0.98297 Alpha virt. eigenvalues -- 0.98613 1.00017 1.02399 1.05066 1.07000 Alpha virt. eigenvalues -- 1.09693 1.12144 1.14298 1.16205 1.18307 Alpha virt. eigenvalues -- 1.20106 1.24048 1.25682 1.27452 1.29223 Alpha virt. eigenvalues -- 1.35663 1.48153 1.53432 1.61345 1.78692 Alpha virt. eigenvalues -- 1.83642 1.97367 2.11641 2.26181 3.17331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299811 0.442781 -0.070361 -0.020311 -0.192331 0.440571 2 C 0.442781 5.111325 0.518574 -0.054411 -0.021614 -0.049343 3 C -0.070361 0.518574 5.040952 0.510215 -0.066110 -0.034182 4 C -0.020311 -0.054411 0.510215 5.089341 0.446192 -0.045016 5 C -0.192331 -0.021614 -0.066110 0.446192 5.322580 0.412047 6 N 0.440571 -0.049343 -0.034182 -0.045016 0.412047 6.426589 7 H 0.003888 -0.026659 0.321294 -0.023109 0.004246 -0.000154 8 H 0.321163 -0.044932 0.004242 -0.000951 0.005795 -0.021730 9 H -0.016125 0.312413 -0.019486 0.003562 0.000607 0.003651 10 H 0.000661 0.003768 -0.024937 0.314140 -0.017283 0.003604 11 H 0.004698 -0.000774 0.004864 -0.039239 0.318892 -0.022395 12 Ag -0.019805 -0.000525 -0.003625 0.001395 -0.018996 0.078552 13 Ag -0.006490 0.001457 0.000054 0.000391 -0.003894 0.002006 14 Ag 0.000176 0.000163 -0.000187 0.000077 -0.000818 -0.003370 15 Ag -0.004307 0.000460 0.000179 0.001095 0.001593 0.005434 16 Ag 0.000090 -0.000034 0.000021 -0.000023 -0.001219 0.000086 17 Ag 0.000518 -0.000330 0.000537 -0.002803 -0.008286 -0.002211 18 Ag -0.000508 0.000354 0.000438 0.000407 -0.018041 0.000415 7 8 9 10 11 12 1 C 0.003888 0.321163 -0.016125 0.000661 0.004698 -0.019805 2 C -0.026659 -0.044932 0.312413 0.003768 -0.000774 -0.000525 3 C 0.321294 0.004242 -0.019486 -0.024937 0.004864 -0.003625 4 C -0.023109 -0.000951 0.003562 0.314140 -0.039239 0.001395 5 C 0.004246 0.005795 0.000607 -0.017283 0.318892 -0.018996 6 N -0.000154 -0.021730 0.003651 0.003604 -0.022395 0.078552 7 H 0.491292 -0.000068 -0.001281 -0.001403 -0.000059 0.000721 8 H -0.000068 0.455313 0.001657 0.000002 -0.000084 0.013341 9 H -0.001281 0.001657 0.486804 -0.000085 0.000002 0.002194 10 H -0.001403 0.000002 -0.000085 0.462326 0.000992 0.000220 11 H -0.000059 -0.000084 0.000002 0.000992 0.415164 0.007340 12 Ag 0.000721 0.013341 0.002194 0.000220 0.007340 18.548293 13 Ag -0.000047 0.003645 -0.000233 0.000044 0.000526 0.113367 14 Ag 0.000012 -0.000449 0.000007 -0.000026 0.000326 0.047615 15 Ag -0.000007 0.000773 0.000050 0.000483 -0.004871 0.081917 16 Ag 0.000001 -0.000029 -0.000001 0.000028 0.000630 0.012928 17 Ag -0.000148 -0.000072 0.000063 -0.000309 0.010531 0.031756 18 Ag 0.000327 0.000068 -0.000109 0.011347 0.013731 -0.006632 13 14 15 16 17 18 1 C -0.006490 0.000176 -0.004307 0.000090 0.000518 -0.000508 2 C 0.001457 0.000163 0.000460 -0.000034 -0.000330 0.000354 3 C 0.000054 -0.000187 0.000179 0.000021 0.000537 0.000438 4 C 0.000391 0.000077 0.001095 -0.000023 -0.002803 0.000407 5 C -0.003894 -0.000818 0.001593 -0.001219 -0.008286 -0.018041 6 N 0.002006 -0.003370 0.005434 0.000086 -0.002211 0.000415 7 H -0.000047 0.000012 -0.000007 0.000001 -0.000148 0.000327 8 H 0.003645 -0.000449 0.000773 -0.000029 -0.000072 0.000068 9 H -0.000233 0.000007 0.000050 -0.000001 0.000063 -0.000109 10 H 0.000044 -0.000026 0.000483 0.000028 -0.000309 0.011347 11 H 0.000526 0.000326 -0.004871 0.000630 0.010531 0.013731 12 Ag 0.113367 0.047615 0.081917 0.012928 0.031756 -0.006632 13 Ag 18.984351 0.181057 0.051596 -0.000626 0.000472 -0.000288 14 Ag 0.181057 18.707644 0.148776 0.005420 0.000873 0.002803 15 Ag 0.051596 0.148776 18.715312 0.115792 0.037870 0.043344 16 Ag -0.000626 0.005420 0.115792 18.843214 0.164509 0.022008 17 Ag 0.000472 0.000873 0.037870 0.164509 18.761809 0.219406 18 Ag -0.000288 0.002803 0.043344 0.022008 0.219406 18.988715 Mulliken atomic charges: 1 1 C -0.184121 2 C -0.192673 3 C -0.182480 4 C -0.180953 5 C -0.163359 6 N -0.194554 7 H 0.231154 8 H 0.262318 9 H 0.226310 10 H 0.246428 11 H 0.289725 12 Ag 0.109945 13 Ag -0.327387 14 Ag -0.090098 15 Ag -0.195488 16 Ag -0.162798 17 Ag -0.214184 18 Ag -0.277782 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078197 2 C 0.033637 3 C 0.048673 4 C 0.065475 5 C 0.126366 6 N -0.194554 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.109945 13 Ag -0.327387 14 Ag -0.090098 15 Ag -0.195488 16 Ag -0.162798 17 Ag -0.214184 18 Ag -0.277782 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.044080 2 C -0.093985 3 C 0.091935 4 C -0.148995 5 C 0.066914 6 N -0.287270 7 H 0.031503 8 H 0.081336 9 H 0.039500 10 H 0.087411 11 H 0.085134 12 Ag 0.319948 13 Ag -0.667389 14 Ag 0.150803 15 Ag 0.038164 16 Ag -0.569523 17 Ag 0.168942 18 Ag -0.438509 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.125416 2 C -0.054486 3 C 0.123438 4 C -0.061583 5 C 0.152048 6 N -0.287270 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.319948 13 Ag -0.667389 14 Ag 0.150803 15 Ag 0.038164 16 Ag -0.569523 17 Ag 0.168942 18 Ag -0.438509 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 23009.6751 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.8097 Y= 1.3470 Z= 19.1258 Tot= 30.5698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -367.9322 YY= -192.3171 ZZ= -258.7518 XY= -2.7078 XZ= 58.7895 YZ= -8.7458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9318 YY= 80.6833 ZZ= 14.2485 XY= -2.7078 XZ= 58.7895 YZ= -8.7458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3654.7015 YYY= -70.6619 ZZZ= 1840.8575 XYY= -795.8249 XXY= -41.9499 XXZ= 950.9628 XZZ= -991.3182 YZZ= 31.2200 YYZ= 514.3957 XYZ= -38.5657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-38133.9404 YYYY= -931.8424 ZZZZ=-15617.6640 XXXY= -570.5718 XXXZ= 9324.9076 YYYX= -466.3832 YYYZ= -714.4037 ZZZX= 6989.9685 ZZZY= -862.5388 XXYY= -5016.3051 XXZZ= -8905.6387 YYZZ= -2595.2250 XXYZ= -562.2542 YYXZ= 2053.4948 ZZXY= 55.3895 N-N= 1.741388913335D+03 E-N=-6.272070882379D+03 KE= 6.244857003942D+02 Exact polarizability: 894.714 5.857 310.934 48.237 120.808 581.248 Approx polarizability:1669.166 -39.857 552.452 -0.104 238.5611056.335 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 08:20:55 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-9.36746170D+00 5.29954462D-01 7.52465324D+00 Polarizability= 8.94714078D+02 5.85663918D+00 3.10934390D+02 4.82365498D+01 1.20808220D+02 5.81248030D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029536 -0.000005684 0.000075550 2 6 0.000021307 -0.000285627 -0.000044952 3 6 0.000008311 -0.000177190 0.000149715 4 6 0.000030789 -0.000182503 -0.000035074 5 6 0.000017321 0.000066081 0.000008206 6 7 0.000007504 -0.000213007 -0.000128045 7 1 -0.000010781 0.000244904 -0.000100644 8 1 -0.000032777 0.000172017 -0.000003186 9 1 -0.000010442 0.000289687 -0.000035017 10 1 -0.000077027 0.000202113 -0.000014185 11 1 0.000036732 0.000103331 -0.000025220 12 47 0.000085237 0.000017418 0.000302488 13 47 -0.000083125 -0.000684204 -0.000057144 14 47 0.000029003 -0.000059549 -0.000029325 15 47 0.000051619 -0.000260277 -0.000085716 16 47 0.000101695 -0.000500084 -0.000382475 17 47 -0.000140484 0.000038451 0.000812852 18 47 -0.000005343 -0.000655602 -0.000407828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812852 RMS 0.000229234 Leave Link 716 at Wed Jul 16 08:21:06 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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 Wed Jul 16 08:21:17 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 08:21:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 08:21:44 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1739.9033685320 hartrees. Leave Link 303 at Wed Jul 16 08:21:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 08:22:06 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.90456258636 DIIS: error= 9.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.90456258636 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 9.11D-04 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=1.27D-02 OVMax= 6.60D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.90444336686 Delta-E= 0.000119219508 Rises=F Damp=F DIIS: error= 9.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.90456258636 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 9.27D-04 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: 0.618D+00 0.382D+00 Coeff-En: 0.530D+00 0.470D+00 Coeff: 0.552D+00 0.448D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=1.14D-02 DE= 1.19D-04 OVMax= 3.17D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.90553489072 Delta-E= -0.001091523868 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.90553489072 IErMin= 3 ErrMin= 3.44D-04 ErrMax= 3.44D-04 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: 0.272D+00 0.252D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00 0.251D+00 0.478D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=2.76D-03 DE=-1.09D-03 OVMax= 6.37D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.90559607415 Delta-E= -0.000061183424 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.90559607415 IErMin= 4 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-01 0.410D-01 0.196D+00 0.715D+00 Coeff: 0.481D-01 0.410D-01 0.196D+00 0.715D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=8.91D-04 DE=-6.12D-05 OVMax= 1.94D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.90559932468 Delta-E= -0.000003250536 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.90559932468 IErMin= 5 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 7.11D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.556D-02 0.576D-01 0.405D+00 0.542D+00 Coeff: 0.138D-02-0.556D-02 0.576D-01 0.405D+00 0.542D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=3.81D-04 DE=-3.25D-06 OVMax= 8.97D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.90560021894 Delta-E= -0.000000894255 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.90560021894 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 7.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02-0.936D-02 0.694D-02 0.140D+00 0.317D+00 0.549D+00 Coeff: -0.386D-02-0.936D-02 0.694D-02 0.140D+00 0.317D+00 0.549D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=9.71D-05 DE=-8.94D-07 OVMax= 3.35D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.90560035593 Delta-E= -0.000000136993 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.90560035593 IErMin= 7 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02-0.539D-02-0.499D-02 0.252D-01 0.116D+00 0.327D+00 Coeff-Com: 0.545D+00 Coeff: -0.265D-02-0.539D-02-0.499D-02 0.252D-01 0.116D+00 0.327D+00 Coeff: 0.545D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=3.38D-05 DE=-1.37D-07 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.90560037121 Delta-E= -0.000000015275 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.90560037121 IErMin= 8 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03-0.186D-02-0.331D-02-0.258D-02 0.220D-01 0.104D+00 Coeff-Com: 0.332D+00 0.550D+00 Coeff: -0.917D-03-0.186D-02-0.331D-02-0.258D-02 0.220D-01 0.104D+00 Coeff: 0.332D+00 0.550D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.37D-05 DE=-1.53D-08 OVMax= 6.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.90560037389 Delta-E= -0.000000002683 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.90560037389 IErMin= 9 ErrMin= 9.94D-07 ErrMax= 9.94D-07 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04-0.222D-03-0.116D-02-0.673D-02-0.568D-02 0.965D-02 Coeff-Com: 0.117D+00 0.315D+00 0.572D+00 Coeff: -0.738D-04-0.222D-03-0.116D-02-0.673D-02-0.568D-02 0.965D-02 Coeff: 0.117D+00 0.315D+00 0.572D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=7.39D-06 DE=-2.68D-09 OVMax= 3.51D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.90560037438 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.90560037438 IErMin=10 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-04 0.748D-04-0.166D-03-0.285D-02-0.469D-02-0.749D-02 Coeff-Com: 0.236D-01 0.102D+00 0.323D+00 0.567D+00 Coeff: 0.768D-04 0.748D-04-0.166D-03-0.285D-02-0.469D-02-0.749D-02 Coeff: 0.236D-01 0.102D+00 0.323D+00 0.567D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.55D-06 DE=-4.87D-10 OVMax= 1.94D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.90560037449 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.90560037449 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04 0.470D-04 0.545D-04-0.160D-03-0.812D-03-0.391D-02 Coeff-Com: -0.807D-02-0.154D-01 0.274D-01 0.254D+00 0.746D+00 Coeff: 0.378D-04 0.470D-04 0.545D-04-0.160D-03-0.812D-03-0.391D-02 Coeff: -0.807D-02-0.154D-01 0.274D-01 0.254D+00 0.746D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=2.92D-06 DE=-1.15D-10 OVMax= 1.55D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.90560037452 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.90560037452 IErMin=12 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 3.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04 0.239D-04 0.646D-04 0.403D-03 0.113D-03-0.132D-02 Coeff-Com: -0.980D-02-0.295D-01-0.562D-01 0.249D-01 0.469D+00 0.602D+00 Coeff: 0.148D-04 0.239D-04 0.646D-04 0.403D-03 0.113D-03-0.132D-02 Coeff: -0.980D-02-0.295D-01-0.562D-01 0.249D-01 0.469D+00 0.602D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.57D-06 DE=-3.18D-11 OVMax= 8.32D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.90560037453 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.90560037453 IErMin=13 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05-0.989D-06 0.200D-04 0.265D-03 0.351D-03 0.415D-03 Coeff-Com: -0.332D-02-0.115D-01-0.356D-01-0.421D-01 0.740D-01 0.275D+00 Coeff-Com: 0.742D+00 Coeff: -0.116D-05-0.989D-06 0.200D-04 0.265D-03 0.351D-03 0.415D-03 Coeff: -0.332D-02-0.115D-01-0.356D-01-0.421D-01 0.740D-01 0.275D+00 Coeff: 0.742D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=8.08D-07 DE=-7.73D-12 OVMax= 4.21D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.90560037454 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.90560037454 IErMin=14 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 3.14D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-05-0.425D-05-0.186D-05 0.552D-04 0.141D-03 0.459D-03 Coeff-Com: 0.355D-03-0.126D-03-0.881D-02-0.294D-01-0.466D-01 0.439D-01 Coeff-Com: 0.391D+00 0.649D+00 Coeff: -0.265D-05-0.425D-05-0.186D-05 0.552D-04 0.141D-03 0.459D-03 Coeff: 0.355D-03-0.126D-03-0.881D-02-0.294D-01-0.466D-01 0.439D-01 Coeff: 0.391D+00 0.649D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=2.71D-07 DE=-1.27D-11 OVMax= 1.41D-06 SCF Done: E(RB+HF-LYP) = -1268.90560037 A.U. after 14 cycles Convg = 0.7726D-08 -V/T = 3.0319 S**2 = 0.0000 KE= 6.244963018993D+02 PE=-6.270564789911D+03 EE= 2.637259519105D+03 Leave Link 502 at Wed Jul 16 08:24:35 2008, MaxMem= 1009254400 cpu: 550.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.40560970D-01 Leave Link 801 at Wed Jul 16 08:24:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 08:25:05 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 08:25:17 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 08:32:19 2008, MaxMem= 1009254400 cpu: 1642.8 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 8.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.880427D+03 2 0.880578D+01 0.311329D+03 3 0.531171D+02 0.121895D+03 0.586729D+03 Isotropic polarizability for W= 0.000000 592.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 08:37:48 2008, MaxMem= 1009254400 cpu: 1269.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29580 -10.17515 -10.16815 -10.16503 -10.15473 Alpha occ. eigenvalues -- -10.14809 -3.47932 -3.47368 -3.46533 -3.46072 Alpha occ. eigenvalues -- -3.45811 -3.45095 -3.44084 -2.12050 -2.11716 Alpha occ. eigenvalues -- -2.11691 -2.11369 -2.11120 -2.11018 -2.10607 Alpha occ. eigenvalues -- -2.10347 -2.10235 -2.10022 -2.09912 -2.09776 Alpha occ. eigenvalues -- -2.09677 -2.09578 -2.09436 -2.09113 -2.08809 Alpha occ. eigenvalues -- -2.08738 -2.08026 -2.07874 -2.07714 -0.89555 Alpha occ. eigenvalues -- -0.75321 -0.71018 -0.57787 -0.57515 -0.47533 Alpha occ. eigenvalues -- -0.42808 -0.41394 -0.37708 -0.36178 -0.34380 Alpha occ. eigenvalues -- -0.31091 -0.26589 -0.24317 -0.23758 -0.22901 Alpha occ. eigenvalues -- -0.22022 -0.21847 -0.21815 -0.21234 -0.21133 Alpha occ. eigenvalues -- -0.20932 -0.20721 -0.20700 -0.20180 -0.19977 Alpha occ. eigenvalues -- -0.19496 -0.19362 -0.19309 -0.18990 -0.18749 Alpha occ. eigenvalues -- -0.18600 -0.18347 -0.18202 -0.18092 -0.17783 Alpha occ. eigenvalues -- -0.17528 -0.17477 -0.17452 -0.17244 -0.17180 Alpha occ. eigenvalues -- -0.17124 -0.16614 -0.16448 -0.16447 -0.16427 Alpha occ. eigenvalues -- -0.16296 -0.16238 -0.15717 -0.14808 -0.11504 Alpha occ. eigenvalues -- -0.09153 -0.05529 -0.02170 Alpha virt. eigenvalues -- 0.01886 0.03338 0.03928 0.05074 0.06282 Alpha virt. eigenvalues -- 0.07291 0.08602 0.08853 0.09112 0.10171 Alpha virt. eigenvalues -- 0.10617 0.10807 0.12523 0.12770 0.12904 Alpha virt. eigenvalues -- 0.13513 0.13642 0.14155 0.14558 0.14771 Alpha virt. eigenvalues -- 0.15541 0.16629 0.16856 0.16994 0.17773 Alpha virt. eigenvalues -- 0.18068 0.19108 0.19334 0.19567 0.19940 Alpha virt. eigenvalues -- 0.20557 0.21078 0.21532 0.22334 0.22864 Alpha virt. eigenvalues -- 0.23100 0.23861 0.24314 0.24452 0.25163 Alpha virt. eigenvalues -- 0.26013 0.26762 0.27598 0.28116 0.29204 Alpha virt. eigenvalues -- 0.29979 0.30406 0.31495 0.32458 0.33649 Alpha virt. eigenvalues -- 0.35014 0.35068 0.37540 0.38396 0.39431 Alpha virt. eigenvalues -- 0.40763 0.42162 0.43427 0.44196 0.44690 Alpha virt. eigenvalues -- 0.45114 0.46355 0.48382 0.48628 0.49722 Alpha virt. eigenvalues -- 0.50991 0.52168 0.53363 0.54806 0.57737 Alpha virt. eigenvalues -- 0.61448 0.63918 0.64474 0.64776 0.65714 Alpha virt. eigenvalues -- 0.66130 0.68023 0.68434 0.69044 0.70433 Alpha virt. eigenvalues -- 0.71062 0.72181 0.73290 0.74009 0.74395 Alpha virt. eigenvalues -- 0.75757 0.76739 0.76951 0.78553 0.79074 Alpha virt. eigenvalues -- 0.80013 0.81153 0.81673 0.82194 0.84607 Alpha virt. eigenvalues -- 0.88206 0.89033 0.89749 0.89946 0.91415 Alpha virt. eigenvalues -- 0.94566 0.95476 0.96734 0.97946 0.99311 Alpha virt. eigenvalues -- 0.99692 1.00991 1.03257 1.06276 1.08010 Alpha virt. eigenvalues -- 1.10926 1.11942 1.15107 1.16919 1.18214 Alpha virt. eigenvalues -- 1.20365 1.24105 1.25923 1.28083 1.29770 Alpha virt. eigenvalues -- 1.35942 1.48495 1.53910 1.62020 1.79048 Alpha virt. eigenvalues -- 1.84447 1.98535 2.12713 2.27335 3.18363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305874 0.437310 -0.070946 -0.019446 -0.193658 0.443210 2 C 0.437310 5.123245 0.518143 -0.055568 -0.020992 -0.049462 3 C -0.070946 0.518143 5.055658 0.508245 -0.066698 -0.034629 4 C -0.019446 -0.055568 0.508245 5.102393 0.443411 -0.045076 5 C -0.193658 -0.020992 -0.066698 0.443411 5.324364 0.412641 6 N 0.443210 -0.049462 -0.034629 -0.045076 0.412641 6.423778 7 H 0.003871 -0.026637 0.318250 -0.022975 0.004226 -0.000161 8 H 0.319856 -0.045825 0.004203 -0.001027 0.005971 -0.020994 9 H -0.014700 0.311082 -0.020644 0.003538 0.000600 0.003674 10 H 0.000645 0.003723 -0.026423 0.312074 -0.015581 0.003629 11 H 0.004813 -0.000823 0.004875 -0.040153 0.319157 -0.022052 12 Ag -0.019203 -0.000730 -0.003510 0.001513 -0.020278 0.071274 13 Ag -0.010118 0.001890 -0.000029 0.000311 -0.003644 0.002360 14 Ag 0.000114 0.000137 -0.000178 0.000073 -0.000977 -0.003728 15 Ag -0.004213 0.000466 0.000188 0.001114 0.000229 0.006107 16 Ag 0.000073 -0.000023 0.000012 -0.000040 -0.000804 0.000117 17 Ag 0.000529 -0.000328 0.000552 -0.003295 -0.008001 -0.002164 18 Ag -0.000450 0.000351 0.000496 -0.001391 -0.016123 0.000382 7 8 9 10 11 12 1 C 0.003871 0.319856 -0.014700 0.000645 0.004813 -0.019203 2 C -0.026637 -0.045825 0.311082 0.003723 -0.000823 -0.000730 3 C 0.318250 0.004203 -0.020644 -0.026423 0.004875 -0.003510 4 C -0.022975 -0.001027 0.003538 0.312074 -0.040153 0.001513 5 C 0.004226 0.005971 0.000600 -0.015581 0.319157 -0.020278 6 N -0.000161 -0.020994 0.003674 0.003629 -0.022052 0.071274 7 H 0.504561 -0.000069 -0.001162 -0.001251 -0.000061 0.000753 8 H -0.000069 0.449261 0.001762 0.000002 -0.000079 0.013414 9 H -0.001162 0.001762 0.491633 -0.000086 0.000002 0.002315 10 H -0.001251 0.000002 -0.000086 0.464744 0.001086 0.000335 11 H -0.000061 -0.000079 0.000002 0.001086 0.412245 0.007757 12 Ag 0.000753 0.013414 0.002315 0.000335 0.007757 18.544229 13 Ag -0.000047 0.005449 -0.000209 0.000045 0.000454 0.108294 14 Ag 0.000011 -0.000271 0.000005 -0.000024 0.000383 0.056113 15 Ag 0.000005 0.000604 0.000047 0.000536 -0.004425 0.085888 16 Ag 0.000001 -0.000027 -0.000001 0.000014 0.000473 0.010347 17 Ag -0.000158 -0.000047 0.000067 -0.000116 0.010475 0.032440 18 Ag 0.000402 0.000051 -0.000114 0.012503 0.013062 -0.005027 13 14 15 16 17 18 1 C -0.010118 0.000114 -0.004213 0.000073 0.000529 -0.000450 2 C 0.001890 0.000137 0.000466 -0.000023 -0.000328 0.000351 3 C -0.000029 -0.000178 0.000188 0.000012 0.000552 0.000496 4 C 0.000311 0.000073 0.001114 -0.000040 -0.003295 -0.001391 5 C -0.003644 -0.000977 0.000229 -0.000804 -0.008001 -0.016123 6 N 0.002360 -0.003728 0.006107 0.000117 -0.002164 0.000382 7 H -0.000047 0.000011 0.000005 0.000001 -0.000158 0.000402 8 H 0.005449 -0.000271 0.000604 -0.000027 -0.000047 0.000051 9 H -0.000209 0.000005 0.000047 -0.000001 0.000067 -0.000114 10 H 0.000045 -0.000024 0.000536 0.000014 -0.000116 0.012503 11 H 0.000454 0.000383 -0.004425 0.000473 0.010475 0.013062 12 Ag 0.108294 0.056113 0.085888 0.010347 0.032440 -0.005027 13 Ag 18.982940 0.182356 0.051195 -0.000759 0.000348 -0.000298 14 Ag 0.182356 18.692840 0.149708 0.001034 -0.002508 0.001713 15 Ag 0.051195 0.149708 18.708435 0.100594 0.034692 0.046899 16 Ag -0.000759 0.001034 0.100594 18.827916 0.172314 0.025158 17 Ag 0.000348 -0.002508 0.034692 0.172314 18.782492 0.221022 18 Ag -0.000298 0.001713 0.046899 0.025158 0.221022 19.009133 Mulliken atomic charges: 1 1 C -0.183561 2 C -0.195958 3 C -0.187566 4 C -0.183701 5 C -0.163845 6 N -0.188907 7 H 0.220441 8 H 0.267766 9 H 0.222190 10 H 0.244145 11 H 0.292810 12 Ag 0.114074 13 Ag -0.320536 14 Ag -0.076800 15 Ag -0.178069 16 Ag -0.136398 17 Ag -0.238314 18 Ag -0.307771 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084205 2 C 0.026232 3 C 0.032875 4 C 0.060444 5 C 0.128965 6 N -0.188907 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.114074 13 Ag -0.320536 14 Ag -0.076800 15 Ag -0.178069 16 Ag -0.136398 17 Ag -0.238314 18 Ag -0.307771 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.032995 2 C -0.087561 3 C 0.080050 4 C -0.142604 5 C 0.059727 6 N -0.265921 7 H 0.020580 8 H 0.083955 9 H 0.034271 10 H 0.082015 11 H 0.091280 12 Ag 0.294096 13 Ag -0.646761 14 Ag 0.188414 15 Ag 0.020838 16 Ag -0.506482 17 Ag 0.191619 18 Ag -0.530512 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116950 2 C -0.053290 3 C 0.100630 4 C -0.060589 5 C 0.151008 6 N -0.265921 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.294096 13 Ag -0.646761 14 Ag 0.188414 15 Ag 0.020838 16 Ag -0.506482 17 Ag 0.191619 18 Ag -0.530512 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 22998.7409 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -24.0872 Y= -0.7227 Z= 15.7516 Tot= 28.7894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -368.1397 YY= -193.2503 ZZ= -242.9042 XY= -13.3929 XZ= 42.6616 YZ= -4.3826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.0416 YY= 74.8478 ZZ= 25.1939 XY= -13.3929 XZ= 42.6616 YZ= -4.3826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3647.7865 YYY= -85.9175 ZZZ= 1720.4556 XYY= -804.1220 XXY= -121.6750 XXZ= 826.7705 XZZ= -922.0780 YZZ= -2.5815 YYZ= 501.1462 XYZ= -21.3465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-37977.8839 YYYY= -948.1082 ZZZZ=-14859.5208 XXXY= -1186.0863 XXXZ= 8343.5582 YYYX= -554.5238 YYYZ= -690.9438 ZZZX= 6473.5553 ZZZY= -691.6336 XXYY= -5067.7664 XXZZ= -8353.0394 YYZZ= -2543.1566 XXYZ= -420.9213 YYXZ= 1983.9821 ZZXY= -95.4315 N-N= 1.739903368532D+03 E-N=-6.270564791758D+03 KE= 6.244963018993D+02 Exact polarizability: 880.427 8.806 311.329 53.117 121.895 586.729 Approx polarizability:1647.627 -38.561 549.877 1.395 235.3221052.878 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 08:37:59 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-9.47661779D+00-2.84320764D-01 6.19717124D+00 Polarizability= 8.80426787D+02 8.80577853D+00 3.11329187D+02 5.31171486D+01 1.21895130D+02 5.86729006D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189890 -0.000038143 -0.000196557 2 6 0.000076456 -0.000009388 0.000385933 3 6 0.000085700 -0.000150117 -0.000431512 4 6 -0.000189068 0.000032486 0.000477088 5 6 -0.000130912 -0.000059356 -0.000262273 6 7 -0.000183066 0.000131009 0.000935070 7 1 -0.000047394 0.000113134 0.000264058 8 1 0.000057861 0.000014346 -0.000320345 9 1 -0.000200380 0.000022172 -0.000104971 10 1 0.000286277 0.000086218 -0.000176029 11 1 0.000049966 0.000010791 -0.000041943 12 47 -0.000103926 -0.000295302 -0.001324483 13 47 0.000286381 0.000067464 0.000904836 14 47 -0.000042327 0.000007477 0.000044658 15 47 -0.000372920 0.000136743 0.000614979 16 47 0.000007642 0.000359332 0.000971120 17 47 0.000241193 -0.000826578 -0.001377305 18 47 -0.000011373 0.000397712 0.001527403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527403 RMS 0.000463334 Leave Link 716 at Wed Jul 16 08:38:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 08:38:21 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1741.4846011247 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 08:38:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1145 NPtTot= 219012 NUsed= 227100 NTot= 227132 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 08:38:48 2008, MaxMem= 1009254400 cpu: 21.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1743.0658337174 hartrees. Leave Link 303 at Wed Jul 16 08:38:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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 Wed Jul 16 08:39:10 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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. 227099 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 372849535. IEnd= 435063 IEndB= 435063 NGot=1009254400 MDV= 643620114 LenX= 643620114 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.93214310330 DIIS: error= 9.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.93214310330 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 9.11D-04 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=1.64D-02 OVMax= 6.59D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.93194842216 Delta-E= 0.000194681137 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.93214310330 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: 0.625D+00 0.375D+00 Coeff-En: 0.547D+00 0.453D+00 Coeff: 0.565D+00 0.435D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=1.29D-02 DE= 1.95D-04 OVMax= 3.40D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.93311729803 Delta-E= -0.001168875864 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.93311729803 IErMin= 3 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.276D+00 0.243D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00 0.242D+00 0.483D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=2.48D-03 DE=-1.17D-03 OVMax= 6.36D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.93317634770 Delta-E= -0.000059049673 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.93317634770 IErMin= 4 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 4.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-01 0.401D-01 0.198D+00 0.712D+00 Coeff: 0.496D-01 0.401D-01 0.198D+00 0.712D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=9.45D-04 DE=-5.90D-05 OVMax= 1.94D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.93317951859 Delta-E= -0.000003170886 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.93317951859 IErMin= 5 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.619D-02 0.563D-01 0.405D+00 0.544D+00 Coeff: 0.465D-03-0.619D-02 0.563D-01 0.405D+00 0.544D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.88D-04 DE=-3.17D-06 OVMax= 9.77D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.93318049735 Delta-E= -0.000000978762 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.93318049735 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 7.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02-0.887D-02 0.942D-02 0.149D+00 0.320D+00 0.534D+00 Coeff: -0.410D-02-0.887D-02 0.942D-02 0.149D+00 0.320D+00 0.534D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=1.04D-04 DE=-9.79D-07 OVMax= 3.26D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.93318064240 Delta-E= -0.000000145053 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.93318064240 IErMin= 7 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 8.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02-0.478D-02-0.374D-02 0.245D-01 0.108D+00 0.298D+00 Coeff-Com: 0.580D+00 Coeff: -0.268D-02-0.478D-02-0.374D-02 0.245D-01 0.108D+00 0.298D+00 Coeff: 0.580D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.49D-05 DE=-1.45D-07 OVMax= 7.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.93318065364 Delta-E= -0.000000011235 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.93318065364 IErMin= 8 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.184D-02-0.290D-02-0.967D-03 0.262D-01 0.109D+00 Coeff-Com: 0.372D+00 0.499D+00 Coeff: -0.108D-02-0.184D-02-0.290D-02-0.967D-03 0.262D-01 0.109D+00 Coeff: 0.372D+00 0.499D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=1.13D-05 DE=-1.12D-08 OVMax= 3.48D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.93318065631 Delta-E= -0.000000002676 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.93318065631 IErMin= 9 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.240D-03-0.108D-02-0.583D-02-0.319D-02 0.143D-01 Coeff-Com: 0.128D+00 0.268D+00 0.600D+00 Coeff: -0.157D-03-0.240D-03-0.108D-02-0.583D-02-0.319D-02 0.143D-01 Coeff: 0.128D+00 0.268D+00 0.600D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=5.41D-06 DE=-2.68D-09 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.93318065657 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.93318065657 IErMin=10 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-04 0.743D-04-0.173D-03-0.261D-02-0.384D-02-0.595D-02 Coeff-Com: 0.235D-01 0.802D-01 0.366D+00 0.543D+00 Coeff: 0.440D-04 0.743D-04-0.173D-03-0.261D-02-0.384D-02-0.595D-02 Coeff: 0.235D-01 0.802D-01 0.366D+00 0.543D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=2.00D-06 DE=-2.52D-10 OVMax= 7.52D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.93318065660 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.93318065660 IErMin=11 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04 0.457D-04 0.138D-04-0.465D-03-0.847D-03-0.384D-02 Coeff-Com: -0.418D-02-0.260D-02 0.811D-01 0.252D+00 0.679D+00 Coeff: 0.270D-04 0.457D-04 0.138D-04-0.465D-03-0.847D-03-0.384D-02 Coeff: -0.418D-02-0.260D-02 0.811D-01 0.252D+00 0.679D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=8.56D-07 DE=-3.14D-11 OVMax= 3.52D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.93318065662 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.93318065662 IErMin=12 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 7.65D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.203D-04 0.403D-04 0.167D-03 0.629D-04-0.157D-02 Coeff-Com: -0.715D-02-0.170D-01-0.246D-01 0.441D-01 0.423D+00 0.583D+00 Coeff: 0.116D-04 0.203D-04 0.403D-04 0.167D-03 0.629D-04-0.157D-02 Coeff: -0.715D-02-0.170D-01-0.246D-01 0.441D-01 0.423D+00 0.583D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=3.34D-07 DE=-2.00D-11 OVMax= 2.08D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.93318065662 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.93318065662 IErMin=13 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 6.02D-14 BMatP= 7.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-06 0.241D-05 0.159D-04 0.155D-03 0.222D-03-0.159D-03 Coeff-Com: -0.308D-02-0.826D-02-0.222D-01-0.796D-02 0.117D+00 0.273D+00 Coeff-Com: 0.651D+00 Coeff: 0.999D-06 0.241D-05 0.159D-04 0.155D-03 0.222D-03-0.159D-03 Coeff: -0.308D-02-0.826D-02-0.222D-01-0.796D-02 0.117D+00 0.273D+00 Coeff: 0.651D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=9.74D-08 DE= 9.09D-13 OVMax= 6.37D-07 SCF Done: E(RB+HF-LYP) = -1268.93318066 A.U. after 13 cycles Convg = 0.4828D-08 -V/T = 3.0320 S**2 = 0.0000 KE= 6.244786233665D+02 PE=-6.273733257883D+03 EE= 2.637255620142D+03 Leave Link 502 at Wed Jul 16 08:41:32 2008, MaxMem= 1009254400 cpu: 521.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 88 NVA= 130 NVB= 130 **** Warning!!: The smallest alpha delta epsilon is 0.55261623D-01 Leave Link 801 at Wed Jul 16 08:41:43 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4455 LenP2D= 18382. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 08:42:02 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 08:42:14 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 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. 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 Wed Jul 16 08:49:16 2008, MaxMem= 1009254400 cpu: 1641.3 (Enter /share/apps//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= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 366095182. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.897966D+03 2 0.300547D+01 0.311387D+03 3 0.500393D+02 0.121292D+03 0.585437D+03 Isotropic polarizability for W= 0.000000 598.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 08:54:39 2008, MaxMem= 1009254400 cpu: 1246.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30500 -10.18258 -10.17533 -10.16719 -10.15849 Alpha occ. eigenvalues -- -10.15249 -3.50250 -3.50009 -3.48517 -3.48322 Alpha occ. eigenvalues -- -3.47923 -3.46686 -3.46662 -2.14448 -2.14038 Alpha occ. eigenvalues -- -2.14030 -2.13925 -2.13732 -2.13649 -2.12498 Alpha occ. eigenvalues -- -2.12378 -2.12345 -2.12137 -2.12129 -2.12011 Alpha occ. eigenvalues -- -2.11877 -2.11681 -2.11537 -2.10688 -2.10625 Alpha occ. eigenvalues -- -2.10474 -2.10391 -2.10320 -2.10317 -0.90311 Alpha occ. eigenvalues -- -0.75707 -0.71618 -0.58380 -0.57949 -0.48019 Alpha occ. eigenvalues -- -0.43357 -0.41863 -0.38278 -0.36600 -0.35070 Alpha occ. eigenvalues -- -0.31648 -0.28194 -0.26177 -0.25336 -0.25016 Alpha occ. eigenvalues -- -0.24248 -0.24114 -0.23845 -0.23590 -0.23333 Alpha occ. eigenvalues -- -0.22906 -0.22765 -0.22524 -0.22320 -0.21754 Alpha occ. eigenvalues -- -0.21491 -0.21416 -0.21336 -0.21163 -0.20924 Alpha occ. eigenvalues -- -0.20827 -0.20395 -0.20289 -0.20059 -0.19881 Alpha occ. eigenvalues -- -0.19749 -0.19606 -0.19488 -0.19424 -0.19073 Alpha occ. eigenvalues -- -0.19063 -0.19040 -0.19014 -0.18890 -0.18796 Alpha occ. eigenvalues -- -0.18342 -0.18148 -0.17672 -0.17076 -0.13924 Alpha occ. eigenvalues -- -0.11379 -0.07140 -0.04678 Alpha virt. eigenvalues -- 0.00848 0.01349 0.02860 0.03385 0.03870 Alpha virt. eigenvalues -- 0.04881 0.06719 0.07212 0.07511 0.07774 Alpha virt. eigenvalues -- 0.08693 0.08881 0.09730 0.10056 0.10366 Alpha virt. eigenvalues -- 0.11012 0.11583 0.11820 0.12175 0.12727 Alpha virt. eigenvalues -- 0.13248 0.14199 0.14370 0.14628 0.15240 Alpha virt. eigenvalues -- 0.16561 0.16899 0.17775 0.17803 0.18273 Alpha virt. eigenvalues -- 0.18632 0.19238 0.19815 0.20492 0.20838 Alpha virt. eigenvalues -- 0.21306 0.21655 0.22339 0.22571 0.23859 Alpha virt. eigenvalues -- 0.24177 0.24715 0.25828 0.26588 0.27171 Alpha virt. eigenvalues -- 0.28548 0.28906 0.29904 0.31987 0.32395 Alpha virt. eigenvalues -- 0.33510 0.33987 0.36250 0.37263 0.38046 Alpha virt. eigenvalues -- 0.38790 0.41529 0.42191 0.42908 0.43945 Alpha virt. eigenvalues -- 0.44318 0.45649 0.47471 0.47902 0.48612 Alpha virt. eigenvalues -- 0.50632 0.50999 0.52543 0.53537 0.56835 Alpha virt. eigenvalues -- 0.59152 0.61995 0.62544 0.63299 0.63741 Alpha virt. eigenvalues -- 0.65060 0.66235 0.66731 0.67329 0.68660 Alpha virt. eigenvalues -- 0.70277 0.70650 0.71482 0.72119 0.72498 Alpha virt. eigenvalues -- 0.73890 0.74827 0.75616 0.77083 0.77421 Alpha virt. eigenvalues -- 0.78818 0.79068 0.79850 0.80112 0.82517 Alpha virt. eigenvalues -- 0.85749 0.87201 0.87530 0.87968 0.89348 Alpha virt. eigenvalues -- 0.92461 0.93599 0.94510 0.95823 0.97206 Alpha virt. eigenvalues -- 0.97491 0.98912 1.01431 1.03868 1.05938 Alpha virt. eigenvalues -- 1.08484 1.11948 1.13325 1.15370 1.18050 Alpha virt. eigenvalues -- 1.19592 1.23625 1.25192 1.26598 1.28596 Alpha virt. eigenvalues -- 1.35088 1.47566 1.52707 1.60612 1.78101 Alpha virt. eigenvalues -- 1.82609 1.96198 2.10454 2.24970 3.16240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294572 0.446664 -0.069890 -0.020829 -0.191270 0.438672 2 C 0.446664 5.101719 0.518706 -0.053455 -0.022064 -0.049128 3 C -0.069890 0.518706 5.031661 0.511491 -0.065737 -0.033903 4 C -0.020829 -0.053455 0.511491 5.080662 0.448273 -0.044983 5 C -0.191270 -0.022064 -0.065737 0.448273 5.319470 0.411545 6 N 0.438672 -0.049128 -0.033903 -0.044983 0.411545 6.428600 7 H 0.003908 -0.026526 0.323145 -0.023316 0.004249 -0.000150 8 H 0.322020 -0.044065 0.004282 -0.000897 0.005648 -0.022311 9 H -0.017048 0.313569 -0.018795 0.003572 0.000620 0.003627 10 H 0.000668 0.003796 -0.023986 0.315289 -0.018366 0.003595 11 H 0.004625 -0.000744 0.004853 -0.038825 0.319429 -0.022753 12 Ag -0.020139 -0.000340 -0.003703 0.001191 -0.018920 0.083704 13 Ag -0.003917 0.001097 0.000137 0.000431 -0.004080 0.001635 14 Ag 0.000231 0.000176 -0.000192 0.000102 -0.000754 -0.003020 15 Ag -0.004547 0.000487 0.000140 0.001076 0.002850 0.004959 16 Ag 0.000095 -0.000038 0.000025 -0.000021 -0.001367 0.000064 17 Ag 0.000523 -0.000331 0.000533 -0.002503 -0.008289 -0.002180 18 Ag -0.000507 0.000378 0.000351 0.001331 -0.017755 0.000358 7 8 9 10 11 12 1 C 0.003908 0.322020 -0.017048 0.000668 0.004625 -0.020139 2 C -0.026526 -0.044065 0.313569 0.003796 -0.000744 -0.000340 3 C 0.323145 0.004282 -0.018795 -0.023986 0.004853 -0.003703 4 C -0.023316 -0.000897 0.003572 0.315289 -0.038825 0.001191 5 C 0.004249 0.005648 0.000620 -0.018366 0.319429 -0.018920 6 N -0.000150 -0.022311 0.003627 0.003595 -0.022753 0.083704 7 H 0.482620 -0.000067 -0.001365 -0.001502 -0.000058 0.000707 8 H -0.000067 0.458960 0.001565 0.000002 -0.000088 0.013161 9 H -0.001365 0.001565 0.482404 -0.000084 0.000002 0.002113 10 H -0.001502 0.000002 -0.000084 0.461450 0.000912 0.000197 11 H -0.000058 -0.000088 0.000002 0.000912 0.418856 0.007314 12 Ag 0.000707 0.013161 0.002113 0.000197 0.007314 18.554613 13 Ag -0.000048 0.002484 -0.000247 0.000045 0.000586 0.118708 14 Ag 0.000012 -0.000592 0.000008 -0.000027 0.000278 0.043781 15 Ag -0.000014 0.000932 0.000052 0.000475 -0.005307 0.078992 16 Ag 0.000001 -0.000027 -0.000001 0.000030 0.000684 0.012490 17 Ag -0.000144 -0.000098 0.000060 -0.000559 0.010360 0.031719 18 Ag 0.000284 0.000076 -0.000108 0.010730 0.013574 -0.006388 13 14 15 16 17 18 1 C -0.003917 0.000231 -0.004547 0.000095 0.000523 -0.000507 2 C 0.001097 0.000176 0.000487 -0.000038 -0.000331 0.000378 3 C 0.000137 -0.000192 0.000140 0.000025 0.000533 0.000351 4 C 0.000431 0.000102 0.001076 -0.000021 -0.002503 0.001331 5 C -0.004080 -0.000754 0.002850 -0.001367 -0.008289 -0.017755 6 N 0.001635 -0.003020 0.004959 0.000064 -0.002180 0.000358 7 H -0.000048 0.000012 -0.000014 0.000001 -0.000144 0.000284 8 H 0.002484 -0.000592 0.000932 -0.000027 -0.000098 0.000076 9 H -0.000247 0.000008 0.000052 -0.000001 0.000060 -0.000108 10 H 0.000045 -0.000027 0.000475 0.000030 -0.000559 0.010730 11 H 0.000586 0.000278 -0.005307 0.000684 0.010360 0.013574 12 Ag 0.118708 0.043781 0.078992 0.012490 0.031719 -0.006388 13 Ag 18.982727 0.178381 0.053086 -0.000600 0.000479 -0.000278 14 Ag 0.178381 18.718183 0.149281 0.007028 0.003033 0.002965 15 Ag 0.053086 0.149281 18.717375 0.118438 0.038050 0.039648 16 Ag -0.000600 0.007028 0.118438 18.853351 0.159594 0.021976 17 Ag 0.000479 0.003033 0.038050 0.159594 18.753280 0.218094 18 Ag -0.000278 0.002965 0.039648 0.021976 0.218094 18.984970 Mulliken atomic charges: 1 1 C -0.183829 2 C -0.189899 3 C -0.179120 4 C -0.178589 5 C -0.163482 6 N -0.198333 7 H 0.238264 8 H 0.259015 9 H 0.230058 10 H 0.247334 11 H 0.286300 12 Ag 0.100800 13 Ag -0.330627 14 Ag -0.098875 15 Ag -0.195975 16 Ag -0.171724 17 Ag -0.201620 18 Ag -0.269699 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075186 2 C 0.040159 3 C 0.059144 4 C 0.068745 5 C 0.122818 6 N -0.198333 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.100800 13 Ag -0.330627 14 Ag -0.098875 15 Ag -0.195975 16 Ag -0.171724 17 Ag -0.201620 18 Ag -0.269699 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.048955 2 C -0.094601 3 C 0.097103 4 C -0.150531 5 C 0.069755 6 N -0.297170 7 H 0.039116 8 H 0.079514 9 H 0.043816 10 H 0.089018 11 H 0.080469 12 Ag 0.334897 13 Ag -0.677416 14 Ag 0.124422 15 Ag 0.051036 16 Ag -0.584122 17 Ag 0.149607 18 Ag -0.403868 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.128469 2 C -0.050784 3 C 0.136218 4 C -0.061513 5 C 0.150224 6 N -0.297170 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.334897 13 Ag -0.677416 14 Ag 0.124422 15 Ag 0.051036 16 Ag -0.584122 17 Ag 0.149607 18 Ag -0.403868 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 23017.4740 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.5954 Y= 0.4344 Z= 21.3436 Tot= 31.8195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -366.7390 YY= -192.3155 ZZ= -270.4362 XY= -6.1439 XZ= 67.5297 YZ= -5.2745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.2421 YY= 84.1814 ZZ= 6.0607 XY= -6.1439 XZ= 67.5297 YZ= -5.2745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3645.2219 YYY= -76.7664 ZZZ= 1931.8978 XYY= -796.6794 XXY= -66.5638 XXZ= 1014.2791 XZZ= -1032.2890 YZZ= 20.2384 YYZ= 515.8849 XYZ= -26.2357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-38074.8169 YYYY= -933.2464 ZZZZ=-16221.5442 XXXY= -749.2834 XXXZ= 9793.5094 YYYX= -493.8036 YYYZ= -694.5426 ZZZX= 7309.1901 ZZZY= -811.8608 XXYY= -5020.6032 XXZZ= -9213.8595 YYZZ= -2602.1935 XXYZ= -473.8572 YYXZ= 2061.4292 ZZXY= 27.6119 N-N= 1.743065833717D+03 E-N=-6.273733266823D+03 KE= 6.244786233665D+02 Exact polarizability: 897.966 3.005 311.387 50.039 121.292 585.437 Approx polarizability:1667.445 -43.795 554.908 3.607 243.1101067.637 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 08:54:50 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-9.28315861D+00 1.70895592D-01 8.39722134D+00 Polarizability= 8.97966202D+02 3.00547358D+00 3.11387138D+02 5.00392940D+01 1.21291735D+02 5.85436595D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222647 0.000042715 0.000224813 2 6 -0.000088004 -0.000021682 -0.000409725 3 6 -0.000097618 0.000138468 0.000463131 4 6 0.000202100 -0.000035521 -0.000500014 5 6 0.000140700 0.000076227 0.000302716 6 7 0.000215495 -0.000138953 -0.000999600 7 1 0.000034662 -0.000115064 -0.000220101 8 1 -0.000071018 -0.000008523 0.000291220 9 1 0.000176753 -0.000027690 0.000106857 10 1 -0.000281176 -0.000091798 0.000200486 11 1 -0.000060281 -0.000035294 0.000028118 12 47 0.000109630 0.000325113 0.001416624 13 47 -0.000298263 -0.000045956 -0.000965297 14 47 0.000062559 -0.000004989 -0.000165929 15 47 0.000354133 -0.000110408 -0.000592291 16 47 0.000046990 -0.000357695 -0.001064342 17 47 -0.000249526 0.000800075 0.001321239 18 47 0.000025510 -0.000389025 -0.001327631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416624 RMS 0.000463841 Leave Link 716 at Wed Jul 16 08:55:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 3.35D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 3.13D-01 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 9.09D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.83D+02 Final packed hyperpolarizability: K= 1 block: 1 1 0.580512D+04 K= 2 block: 1 2 1 -0.340281D+04 2 -0.815144D+02 0.261994D+03 K= 3 block: 1 2 3 1 -0.476252D+04 2 0.152952D+04 -0.286154D+02 3 0.806437D+03 0.138432D+03 0.341957D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 18 EMax= 6.20D-01 Leave Link 106 at Wed Jul 16 08:55:12 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l716.exe) Dipole =-9.37845584D+00-5.65063018D-02 7.29749048D+00 Polarizability= 8.83361758D+02 5.89506392D+00 3.10121529D+02 5.03612182D+01 1.19549443D+02 5.79040772D+02 HyperPolar = 5.80511705D+03-3.40281205D+03-8.15143813D+01 2.61993575D+02-4.76251670D+03 1.52952391D+03 -2.86154220D+01 8.06437370D+02 1.38431930D+02 3.41957148D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 -0.0002 2.2569 2.7658 4.3497 Low frequencies --- 8.8963 14.8850 18.5210 Diagonal vibrational polarizability: 99.7773301 360.5742226 116.1316965 Diagonal vibrational hyperpolarizability: -1309.9024244 -14600.6948825 -3243.7487319 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 -- 7.6813 14.7925 18.4548 Red. masses -- 18.2175 34.5228 15.5606 Frc consts -- 0.0006 0.0045 0.0031 IR Inten -- 0.6181 0.5712 0.4530 Raman Activ -- 5.0507 10.4080 7.6118 Depolar (P) -- 0.7494 0.7491 0.7477 Depolar (U) -- 0.8567 0.8566 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.25 -0.06 -0.07 -0.07 -0.05 -0.09 0.03 -0.11 2 6 -0.05 0.34 -0.08 -0.18 -0.11 -0.06 -0.23 0.04 -0.14 3 6 -0.06 0.33 -0.08 -0.24 -0.15 0.03 -0.32 0.06 -0.03 4 6 -0.05 0.23 -0.05 -0.20 -0.15 0.14 -0.27 0.07 0.10 5 6 -0.03 0.14 -0.03 -0.09 -0.11 0.15 -0.12 0.06 0.12 6 7 -0.03 0.15 -0.04 -0.02 -0.07 0.05 -0.04 0.05 0.02 7 1 -0.07 0.39 -0.09 -0.33 -0.18 0.03 -0.43 0.06 -0.05 8 1 -0.04 0.25 -0.06 -0.01 -0.03 -0.13 -0.02 0.02 -0.19 9 1 -0.06 0.41 -0.10 -0.21 -0.11 -0.15 -0.27 0.03 -0.24 10 1 -0.05 0.21 -0.04 -0.25 -0.17 0.22 -0.33 0.08 0.19 11 1 -0.02 0.07 -0.01 -0.05 -0.10 0.22 -0.08 0.07 0.22 12 47 0.00 0.04 -0.01 0.13 -0.04 0.07 0.16 0.06 0.04 13 47 -0.01 -0.05 0.00 0.02 0.32 0.02 0.03 -0.11 0.12 14 47 -0.01 -0.14 0.03 -0.02 -0.16 0.09 -0.03 0.09 0.03 15 47 -0.01 0.00 0.01 0.04 -0.23 0.01 0.05 0.08 -0.09 16 47 0.01 0.19 -0.10 0.09 0.13 -0.08 0.03 -0.07 -0.02 17 47 0.01 -0.02 0.01 -0.03 0.01 -0.06 -0.02 -0.05 -0.04 18 47 0.04 -0.19 0.10 -0.14 0.05 -0.08 -0.09 -0.04 -0.04 4 5 6 A A A Frequencies -- 24.0462 25.1764 31.1066 Red. masses -- 17.2431 30.2051 44.0667 Frc consts -- 0.0059 0.0113 0.0251 IR Inten -- 0.3473 0.5544 0.1929 Raman Activ -- 0.6934 2.4161 3.1938 Depolar (P) -- 0.7122 0.6537 0.5957 Depolar (U) -- 0.8319 0.7906 0.7467 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.16 -0.04 0.04 -0.12 -0.09 -0.04 2 6 0.05 -0.26 0.01 -0.18 -0.19 0.07 -0.21 -0.08 -0.06 3 6 0.05 -0.36 0.05 -0.20 -0.21 0.10 -0.27 -0.02 -0.01 4 6 0.04 -0.20 0.03 -0.19 -0.09 0.11 -0.24 0.03 0.06 5 6 0.04 0.04 -0.03 -0.17 0.06 0.08 -0.15 0.02 0.08 6 7 0.04 0.14 -0.06 -0.15 0.08 0.05 -0.09 -0.04 0.02 7 1 0.06 -0.56 0.09 -0.21 -0.33 0.12 -0.34 -0.01 -0.02 8 1 0.05 0.07 -0.07 -0.14 -0.01 0.02 -0.07 -0.13 -0.09 9 1 0.06 -0.38 0.02 -0.18 -0.28 0.06 -0.23 -0.12 -0.12 10 1 0.04 -0.28 0.06 -0.21 -0.11 0.14 -0.29 0.07 0.12 11 1 0.03 0.16 -0.04 -0.17 0.15 0.08 -0.13 0.05 0.13 12 47 0.04 0.24 -0.08 -0.09 0.15 0.05 0.02 -0.04 0.04 13 47 -0.01 -0.01 0.03 0.00 -0.05 -0.15 -0.02 0.02 -0.08 14 47 -0.04 -0.18 0.01 0.07 -0.04 0.10 -0.02 -0.03 0.04 15 47 0.00 0.04 -0.07 -0.02 0.08 0.22 -0.01 -0.02 0.05 16 47 0.00 -0.02 0.06 -0.06 -0.03 -0.16 -0.04 -0.18 0.07 17 47 -0.07 0.02 0.02 0.26 -0.09 -0.02 0.06 0.46 -0.22 18 47 0.05 -0.01 0.03 -0.03 0.04 -0.09 0.14 -0.19 0.09 7 8 9 A A A Frequencies -- 33.1819 40.9750 43.0266 Red. masses -- 15.6663 40.4646 12.5856 Frc consts -- 0.0102 0.0400 0.0137 IR Inten -- 0.4326 0.4079 1.6549 Raman Activ -- 13.5578 6.1753 11.0725 Depolar (P) -- 0.5691 0.5775 0.6397 Depolar (U) -- 0.7254 0.7321 0.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 0.05 0.04 0.23 0.06 -0.04 -0.20 -0.03 2 6 0.17 0.20 0.07 0.09 0.09 0.09 -0.05 -0.23 -0.03 3 6 0.24 0.02 0.03 0.14 -0.12 0.11 -0.08 -0.01 -0.07 4 6 0.22 -0.15 -0.02 0.13 -0.16 0.08 -0.10 0.22 -0.11 5 6 0.13 -0.14 -0.03 0.07 -0.01 0.04 -0.09 0.23 -0.11 6 7 0.06 0.03 0.00 0.03 0.18 0.03 -0.06 0.02 -0.07 7 1 0.31 0.02 0.05 0.18 -0.24 0.14 -0.09 -0.02 -0.07 8 1 0.02 0.32 0.07 0.00 0.38 0.05 -0.02 -0.35 -0.01 9 1 0.18 0.33 0.10 0.10 0.13 0.11 -0.04 -0.42 0.00 10 1 0.28 -0.28 -0.05 0.16 -0.31 0.09 -0.12 0.38 -0.13 11 1 0.11 -0.25 -0.07 0.06 -0.03 0.02 -0.10 0.37 -0.13 12 47 -0.05 0.03 -0.02 0.04 0.21 0.02 -0.12 0.03 -0.08 13 47 0.03 0.01 0.07 0.00 -0.20 -0.10 0.03 0.02 0.18 14 47 0.05 -0.04 0.00 0.00 0.25 0.01 0.07 0.03 -0.07 15 47 0.02 0.04 0.00 -0.01 -0.38 0.12 0.01 -0.09 0.02 16 47 0.02 -0.06 -0.01 0.06 0.07 -0.02 0.02 0.01 -0.01 17 47 0.07 0.07 -0.07 -0.13 0.05 -0.07 0.05 0.01 -0.01 18 47 -0.26 -0.08 0.01 -0.02 -0.03 -0.03 -0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 45.3706 51.5532 60.5867 Red. masses -- 5.4385 68.0750 71.5456 Frc consts -- 0.0066 0.1066 0.1547 IR Inten -- 0.4272 0.2768 0.5092 Raman Activ -- 0.8981 12.9152 9.5164 Depolar (P) -- 0.6459 0.3985 0.3758 Depolar (U) -- 0.7848 0.5699 0.5463 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.20 0.11 -0.12 0.03 0.18 0.15 -0.04 -0.16 2 6 0.10 -0.18 0.11 -0.08 0.05 0.19 0.09 -0.03 -0.17 3 6 0.10 0.06 0.03 -0.05 0.04 0.16 0.04 0.00 -0.13 4 6 0.06 0.27 -0.05 -0.07 0.01 0.13 0.07 0.01 -0.07 5 6 0.03 0.24 -0.05 -0.10 -0.01 0.12 0.13 -0.01 -0.05 6 7 0.03 0.01 0.03 -0.13 0.00 0.15 0.17 -0.03 -0.10 7 1 0.12 0.08 0.03 -0.02 0.05 0.16 -0.01 0.01 -0.14 8 1 0.06 -0.37 0.16 -0.14 0.03 0.21 0.19 -0.06 -0.19 9 1 0.13 -0.35 0.17 -0.07 0.07 0.21 0.07 -0.04 -0.22 10 1 0.06 0.45 -0.11 -0.05 0.00 0.10 0.04 0.03 -0.03 11 1 0.01 0.37 -0.10 -0.11 -0.03 0.10 0.15 0.00 -0.01 12 47 0.05 0.01 0.03 -0.26 0.00 0.10 0.30 -0.02 -0.07 13 47 0.00 0.00 -0.06 0.21 0.03 0.00 0.33 0.02 0.08 14 47 -0.02 0.00 0.03 0.33 -0.06 0.11 0.12 -0.03 -0.14 15 47 0.00 0.01 -0.01 0.07 0.18 0.07 -0.13 0.00 0.26 16 47 0.01 -0.01 0.00 0.09 -0.02 -0.02 -0.50 -0.02 -0.16 17 47 -0.02 -0.01 -0.01 -0.47 -0.06 -0.17 -0.16 0.04 0.04 18 47 -0.06 -0.03 0.00 0.10 -0.09 -0.20 -0.04 0.03 0.07 13 14 15 A A A Frequencies -- 76.1448 97.5158 99.5982 Red. masses -- 49.5129 78.9633 6.2140 Frc consts -- 0.1691 0.4424 0.0363 IR Inten -- 0.5856 9.1502 0.5098 Raman Activ -- 37.6572 60.6169 5.6071 Depolar (P) -- 0.4227 0.1687 0.7425 Depolar (U) -- 0.5942 0.2887 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.20 -0.08 0.02 0.17 -0.03 0.25 -0.05 2 6 0.06 -0.04 -0.20 -0.04 0.03 0.17 0.01 -0.06 0.02 3 6 0.08 -0.04 -0.22 -0.02 0.04 0.14 0.03 -0.24 0.06 4 6 0.07 -0.04 -0.23 -0.04 0.03 0.10 0.01 -0.04 0.00 5 6 0.06 -0.05 -0.22 -0.07 0.01 0.10 -0.03 0.27 -0.07 6 7 0.05 -0.05 -0.21 -0.09 0.01 0.12 -0.05 0.37 -0.08 7 1 0.09 -0.03 -0.22 0.01 0.05 0.15 0.06 -0.51 0.12 8 1 0.05 -0.05 -0.20 -0.10 0.01 0.20 -0.05 0.36 -0.06 9 1 0.07 -0.04 -0.19 -0.03 0.04 0.20 0.02 -0.17 0.06 10 1 0.08 -0.03 -0.24 -0.02 0.03 0.08 0.02 -0.15 0.02 11 1 0.05 -0.05 -0.24 -0.08 0.00 0.08 -0.05 0.39 -0.10 12 47 0.15 -0.04 -0.13 -0.03 0.02 0.06 0.00 -0.09 0.02 13 47 -0.20 0.02 0.08 0.44 0.00 -0.03 0.01 0.01 0.00 14 47 -0.13 -0.01 -0.08 -0.25 -0.03 -0.15 -0.01 0.01 0.00 15 47 -0.01 0.15 0.44 -0.36 0.02 -0.01 0.00 0.01 0.00 16 47 0.23 0.01 0.07 0.06 0.17 0.37 0.01 0.00 -0.01 17 47 -0.09 -0.03 -0.08 0.18 -0.04 -0.04 0.00 0.00 0.00 18 47 0.00 -0.07 -0.14 0.01 -0.14 -0.29 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 108.5879 129.1752 138.8317 Red. masses -- 70.0278 12.0028 6.9989 Frc consts -- 0.4865 0.1180 0.0795 IR Inten -- 13.0900 1.4776 2.6697 Raman Activ -- 67.9823 12.1368 15.8710 Depolar (P) -- 0.1246 0.1677 0.4333 Depolar (U) -- 0.2215 0.2872 0.6046 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.16 -0.11 -0.04 -0.15 0.24 -0.02 -0.22 2 6 0.04 -0.06 -0.16 0.01 -0.02 -0.14 0.04 -0.06 -0.26 3 6 -0.01 -0.08 -0.08 0.09 -0.04 -0.24 -0.08 -0.03 -0.11 4 6 0.02 0.01 -0.01 0.05 -0.07 -0.33 -0.01 0.02 0.07 5 6 0.10 0.10 -0.02 -0.07 -0.09 -0.33 0.19 0.05 0.09 6 7 0.15 0.10 -0.08 -0.14 -0.07 -0.23 0.30 0.03 -0.04 7 1 -0.08 -0.15 -0.08 0.18 -0.03 -0.23 -0.23 -0.06 -0.13 8 1 0.18 0.04 -0.22 -0.16 -0.03 -0.10 0.34 -0.04 -0.33 9 1 0.03 -0.12 -0.21 0.04 0.01 -0.05 -0.01 -0.10 -0.40 10 1 -0.03 0.01 0.06 0.11 -0.09 -0.40 -0.10 0.04 0.20 11 1 0.12 0.15 0.03 -0.10 -0.12 -0.42 0.25 0.09 0.21 12 47 0.07 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.01 0.01 13 47 -0.29 0.00 0.01 0.09 0.00 0.00 0.01 0.00 -0.01 14 47 0.29 0.03 0.11 -0.07 0.04 0.19 0.02 0.01 0.07 15 47 0.12 -0.04 -0.07 0.04 -0.01 -0.01 -0.09 0.01 0.00 16 47 -0.33 0.19 0.32 -0.03 0.01 0.01 0.03 0.00 0.00 17 47 0.09 0.01 0.05 0.00 0.01 0.01 0.00 -0.01 -0.03 18 47 -0.01 -0.18 -0.36 0.01 0.00 -0.01 -0.01 0.01 0.03 19 20 21 A A A Frequencies -- 148.6475 172.3138 206.9702 Red. masses -- 22.0958 102.2981 30.8451 Frc consts -- 0.2877 1.7896 0.7785 IR Inten -- 0.7013 15.4921 4.5068 Raman Activ -- 58.9674 37.9224 53.0974 Depolar (P) -- 0.5919 0.6079 0.1149 Depolar (U) -- 0.7436 0.7562 0.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 -0.05 0.00 -0.01 -0.05 0.01 -0.05 -0.25 2 6 0.02 -0.02 -0.08 0.01 -0.02 -0.05 0.02 -0.05 -0.26 3 6 -0.10 0.01 0.06 0.02 -0.01 -0.06 0.05 -0.06 -0.29 4 6 -0.04 0.05 0.22 0.02 -0.01 -0.07 0.06 -0.05 -0.26 5 6 0.15 0.08 0.24 0.01 -0.01 -0.07 0.06 -0.05 -0.24 6 7 0.27 0.05 0.09 0.00 0.00 -0.05 0.02 -0.03 -0.17 7 1 -0.25 -0.01 0.05 0.03 -0.02 -0.06 0.05 -0.06 -0.29 8 1 0.29 -0.01 -0.14 0.01 -0.01 -0.06 0.04 -0.05 -0.28 9 1 -0.03 -0.06 -0.22 0.02 -0.02 -0.04 0.03 -0.05 -0.24 10 1 -0.13 0.08 0.35 0.02 -0.01 -0.06 0.05 -0.05 -0.24 11 1 0.21 0.11 0.36 0.00 -0.01 -0.08 0.05 -0.05 -0.27 12 47 -0.12 -0.02 -0.05 0.03 0.01 0.05 -0.05 0.08 0.41 13 47 0.08 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 14 47 -0.20 0.00 -0.03 0.09 0.00 0.01 -0.01 -0.05 -0.23 15 47 0.27 0.00 0.05 -0.26 0.00 -0.06 0.08 0.00 0.01 16 47 -0.07 0.00 -0.02 0.21 -0.17 -0.30 -0.01 0.00 0.00 17 47 -0.02 0.05 0.09 -0.06 0.33 0.67 0.00 0.00 0.00 18 47 -0.01 -0.04 -0.08 0.00 -0.16 -0.34 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 398.6261 440.0476 645.4189 Red. masses -- 2.6354 3.7501 7.0917 Frc consts -- 0.2467 0.4278 1.7405 IR Inten -- 0.1635 0.7708 5.3609 Raman Activ -- 9.2137 0.6643 10.9606 Depolar (P) -- 0.4066 0.6925 0.3005 Depolar (U) -- 0.5781 0.8183 0.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.04 0.01 -0.09 0.02 -0.22 -0.02 0.01 2 6 0.02 -0.18 0.04 0.02 -0.17 0.04 -0.24 -0.03 -0.05 3 6 0.00 -0.01 0.00 -0.02 0.26 -0.06 0.06 -0.08 -0.38 4 6 -0.02 0.19 -0.04 0.02 -0.16 0.03 0.26 0.03 0.03 5 6 0.02 -0.19 0.04 0.01 -0.11 0.02 0.20 0.04 0.08 6 7 0.00 -0.01 0.00 -0.03 0.28 -0.06 -0.06 0.08 0.37 7 1 0.00 -0.02 0.01 -0.06 0.64 -0.14 0.05 -0.08 -0.38 8 1 -0.05 0.50 -0.11 0.02 -0.20 0.04 0.00 -0.06 -0.24 9 1 0.04 -0.39 0.09 0.03 -0.35 0.08 -0.12 0.05 0.29 10 1 -0.04 0.41 -0.09 0.03 -0.31 0.07 0.05 0.07 0.31 11 1 0.05 -0.48 0.11 0.02 -0.23 0.05 0.07 -0.04 -0.21 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 18 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 -- 665.5737 736.0466 785.2770 Red. masses -- 6.3875 1.7438 1.6685 Frc consts -- 1.6671 0.5566 0.6062 IR Inten -- 0.2907 37.6081 33.7535 Raman Activ -- 6.2903 3.1950 2.4972 Depolar (P) -- 0.7332 0.7231 0.7428 Depolar (U) -- 0.8461 0.8393 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.07 -0.25 -0.01 0.08 -0.02 0.01 -0.11 0.02 2 6 0.28 -0.02 -0.20 0.01 -0.13 0.03 0.00 0.02 0.00 3 6 0.15 0.02 0.03 0.00 0.05 -0.01 0.01 -0.13 0.03 4 6 0.19 0.08 0.27 0.01 -0.12 0.03 0.00 0.03 -0.01 5 6 -0.26 0.02 0.19 -0.01 0.09 -0.02 0.01 -0.10 0.02 6 7 -0.14 -0.02 -0.03 0.01 -0.11 0.03 -0.01 0.12 -0.03 7 1 -0.27 -0.04 -0.03 -0.06 0.55 -0.12 -0.04 0.37 -0.08 8 1 -0.24 -0.07 -0.18 -0.05 0.52 -0.11 -0.01 0.12 -0.02 9 1 0.34 0.03 -0.02 -0.02 0.22 -0.05 -0.06 0.63 -0.14 10 1 0.33 0.05 0.09 -0.02 0.18 -0.04 -0.06 0.58 -0.13 11 1 -0.31 -0.01 0.11 -0.05 0.48 -0.11 -0.01 0.09 -0.02 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 923.6289 992.0597 1014.4581 Red. masses -- 1.2367 1.3323 6.9632 Frc consts -- 0.6216 0.7726 4.2221 IR Inten -- 0.6567 1.0185 2.0582 Raman Activ -- 8.3832 7.5148 88.3831 Depolar (P) -- 0.4586 0.6866 0.2345 Depolar (U) -- 0.6288 0.8142 0.3799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 0.01 -0.11 0.02 0.18 0.04 0.11 2 6 -0.01 0.08 -0.02 -0.01 0.04 -0.01 0.33 0.00 -0.14 3 6 0.00 -0.02 0.00 -0.01 0.09 -0.02 0.02 -0.03 -0.18 4 6 0.01 -0.08 0.02 0.00 -0.01 0.00 -0.26 -0.07 -0.22 5 6 0.00 -0.05 0.01 0.01 -0.08 0.02 -0.19 -0.01 0.07 6 7 0.00 0.00 0.00 0.00 0.03 -0.01 -0.07 0.08 0.37 7 1 -0.01 0.09 -0.02 0.05 -0.53 0.12 0.02 -0.07 -0.20 8 1 0.04 -0.38 0.08 -0.06 0.62 -0.14 0.13 0.06 0.20 9 1 0.05 -0.55 0.12 0.01 -0.16 0.04 0.33 0.00 -0.25 10 1 -0.06 0.58 -0.14 0.00 0.06 -0.02 -0.25 -0.11 -0.28 11 1 -0.04 0.35 -0.08 -0.05 0.48 -0.11 -0.21 0.04 0.10 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 18 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 -- 1035.2816 1051.9864 1053.2726 Red. masses -- 1.4203 4.3266 1.3989 Frc consts -- 0.8969 2.8211 0.9144 IR Inten -- 0.1347 11.9356 1.9486 Raman Activ -- 11.2811 3.4280 5.4187 Depolar (P) -- 0.5076 0.5264 0.4720 Depolar (U) -- 0.6734 0.6897 0.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 -0.14 -0.06 -0.19 -0.02 -0.01 -0.02 2 6 -0.01 0.10 -0.02 0.06 0.01 -0.07 0.01 -0.05 0.00 3 6 0.01 -0.06 0.01 -0.04 0.03 0.32 -0.01 0.10 0.02 4 6 0.00 -0.04 0.01 -0.05 0.02 -0.10 0.01 -0.11 0.01 5 6 -0.01 0.10 -0.02 0.19 -0.04 -0.13 0.01 0.08 -0.03 6 7 0.00 0.00 0.00 -0.03 0.04 0.22 0.00 0.01 0.03 7 1 -0.03 0.33 -0.08 -0.03 0.28 0.29 0.05 -0.49 0.16 8 1 -0.05 0.52 -0.11 0.04 -0.06 -0.42 0.02 -0.08 -0.04 9 1 0.05 -0.49 0.11 0.00 -0.17 -0.21 -0.03 0.28 -0.10 10 1 -0.02 0.13 -0.03 0.11 -0.29 -0.20 -0.04 0.58 -0.18 11 1 0.05 -0.52 0.12 0.10 0.12 -0.36 0.06 -0.48 0.06 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 18 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 -- 1083.6631 1087.8117 1192.1020 Red. masses -- 1.8863 1.8409 1.0848 Frc consts -- 1.3051 1.2835 0.9083 IR Inten -- 24.2788 6.5557 2.7834 Raman Activ -- 8.0906 10.3300 20.4640 Depolar (P) -- 0.2604 0.4519 0.4099 Depolar (U) -- 0.4132 0.6225 0.5815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.02 -0.06 -0.03 -0.11 -0.01 0.00 0.00 2 6 0.14 0.02 0.03 -0.07 0.01 0.06 -0.01 -0.01 -0.03 3 6 0.00 -0.01 -0.04 0.10 0.01 0.00 0.06 0.01 0.01 4 6 -0.13 -0.01 0.01 -0.08 -0.02 -0.08 -0.02 0.00 0.03 5 6 0.14 0.01 -0.01 -0.08 0.01 0.10 -0.01 0.00 0.00 6 7 0.00 -0.01 -0.05 0.10 0.01 0.00 -0.02 0.00 0.00 7 1 -0.05 -0.03 -0.06 0.58 0.07 0.06 0.66 0.08 0.09 8 1 -0.25 0.00 0.11 0.15 -0.07 -0.35 -0.07 0.01 0.07 9 1 0.31 0.14 0.48 0.04 0.09 0.40 -0.17 -0.12 -0.47 10 1 -0.47 0.08 0.46 0.05 -0.06 -0.27 -0.30 0.06 0.41 11 1 0.21 0.03 0.10 0.04 0.10 0.40 -0.04 -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 18 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 -- 1252.3596 1308.8665 1398.3682 Red. masses -- 1.2595 9.4242 1.1999 Frc consts -- 1.1639 9.5123 1.3824 IR Inten -- 2.6456 0.5201 9.1588 Raman Activ -- 175.5043 2.5971 42.4149 Depolar (P) -- 0.5295 0.2339 0.2152 Depolar (U) -- 0.6924 0.3791 0.3541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.04 -0.28 0.03 0.28 -0.03 0.01 0.04 2 6 0.01 -0.01 -0.04 -0.08 -0.06 -0.26 0.01 0.01 0.04 3 6 0.00 0.00 -0.01 0.27 0.03 0.03 0.08 0.01 0.01 4 6 0.00 -0.01 -0.04 -0.17 0.03 0.21 0.02 -0.01 -0.04 5 6 0.07 0.02 0.06 -0.19 -0.09 -0.33 -0.02 -0.01 -0.04 6 7 0.01 0.00 -0.02 0.43 0.06 0.06 -0.05 -0.01 -0.01 7 1 0.01 0.00 -0.01 -0.42 -0.06 -0.06 -0.36 -0.05 -0.05 8 1 -0.40 0.04 0.38 -0.11 0.02 0.12 0.39 -0.06 -0.42 9 1 -0.11 -0.10 -0.39 0.04 0.02 0.08 -0.11 -0.08 -0.30 10 1 0.24 -0.06 -0.36 0.04 -0.01 -0.08 -0.18 0.03 0.23 11 1 0.26 0.13 0.47 -0.10 -0.04 -0.16 0.23 0.13 0.50 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 18 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 -- 1474.1047 1506.3495 1611.2591 Red. masses -- 2.0300 1.7920 5.3977 Frc consts -- 2.5990 2.3957 8.2564 IR Inten -- 44.5363 12.7061 0.1399 Raman Activ -- 41.3968 41.9569 7.1846 Depolar (P) -- 0.1607 0.5509 0.5008 Depolar (U) -- 0.2769 0.7104 0.6673 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.10 0.10 0.00 -0.07 0.17 0.00 -0.05 2 6 0.01 -0.03 -0.14 -0.09 -0.03 -0.09 -0.20 -0.04 -0.11 3 6 -0.06 -0.01 -0.01 0.00 0.02 0.08 0.40 0.05 0.05 4 6 -0.04 0.03 0.14 0.10 0.00 -0.06 -0.23 -0.01 0.05 5 6 0.06 -0.01 -0.09 -0.08 -0.03 -0.09 0.16 0.04 0.13 6 7 -0.13 -0.02 -0.02 -0.01 0.01 0.07 -0.19 -0.03 -0.04 7 1 0.51 0.07 0.07 -0.05 0.02 0.09 -0.55 -0.07 -0.08 8 1 0.35 -0.01 -0.22 -0.33 0.06 0.42 -0.07 0.04 0.22 9 1 0.19 0.09 0.32 0.07 0.09 0.39 -0.12 0.03 0.18 10 1 0.28 -0.03 -0.25 -0.20 0.06 0.35 -0.06 -0.06 -0.24 11 1 0.27 0.10 0.32 0.18 0.13 0.51 -0.04 -0.08 -0.34 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 18 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 -- 1631.6319 3199.6181 3202.4756 Red. masses -- 5.1152 1.0898 1.0930 Frc consts -- 8.0234 6.5736 6.6045 IR Inten -- 31.4898 12.6019 9.6710 Raman Activ -- 111.1703 30.3413 186.4815 Depolar (P) -- 0.4921 0.2891 0.6747 Depolar (U) -- 0.6596 0.4486 0.8058 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.25 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 0.29 -0.02 0.00 0.01 0.03 0.00 -0.01 3 6 0.04 -0.03 -0.15 0.01 -0.01 -0.05 -0.01 0.01 0.04 4 6 -0.13 0.05 0.27 0.02 0.01 0.02 0.00 0.00 -0.01 5 6 -0.02 -0.06 -0.26 -0.05 0.00 0.02 -0.06 0.00 0.03 6 7 -0.02 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 -0.18 -0.10 0.13 0.63 0.07 -0.09 -0.46 8 1 -0.34 0.02 0.21 -0.06 -0.02 -0.05 0.18 0.05 0.16 9 1 -0.21 -0.09 -0.31 0.30 0.00 -0.11 -0.30 0.00 0.11 10 1 0.27 -0.03 -0.25 -0.30 -0.08 -0.21 0.02 0.01 0.02 11 1 0.25 0.09 0.28 0.51 0.00 -0.23 0.71 0.00 -0.32 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 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3216.0201 3227.6574 3238.7042 Red. masses -- 1.0930 1.0966 1.1020 Frc consts -- 6.6608 6.7307 6.8107 IR Inten -- 1.0564 5.6476 51.6627 Raman Activ -- 5.2729 27.9754 273.3451 Depolar (P) -- 0.7500 0.1869 0.2983 Depolar (U) -- 0.8571 0.3149 0.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 2 6 0.04 0.00 -0.01 -0.03 0.00 0.01 -0.06 0.00 0.02 3 6 0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.04 4 6 0.02 0.00 0.01 -0.06 -0.01 -0.04 0.03 0.01 0.02 5 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.07 0.34 -0.04 0.04 0.21 0.06 -0.08 -0.40 8 1 0.55 0.16 0.48 0.30 0.08 0.26 0.33 0.09 0.29 9 1 -0.43 -0.01 0.15 0.33 0.00 -0.12 0.63 0.01 -0.23 10 1 -0.19 -0.05 -0.14 0.64 0.17 0.45 -0.32 -0.08 -0.22 11 1 -0.18 0.00 0.08 0.11 0.00 -0.05 -0.09 0.00 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 18 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 Atom 18 has atomic number 47 and mass 106.90509 Molecular mass: 827.37783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.92887 -0.37026 -0.01002 Y 0.12410 0.28563 0.95027 Z 0.34899 0.88393 -0.31126 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00661 0.00359 0.00235 Rotational constants (GHZ): 0.13771 0.07479 0.04902 Zero-point vibrational energy 244913.9 (Joules/Mol) 58.53583 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.05 21.28 26.55 34.60 36.22 (Kelvin) 44.76 47.74 58.95 61.91 65.28 74.17 87.17 109.56 140.30 143.30 156.23 185.85 199.75 213.87 247.92 297.78 573.53 633.13 928.61 957.61 1059.01 1129.84 1328.89 1427.35 1459.58 1489.54 1513.57 1515.42 1559.15 1565.12 1715.17 1801.86 1883.16 2011.94 2120.91 2167.30 2318.24 2347.55 4603.53 4607.64 4627.13 4643.87 4659.77 Zero-point correction= 0.093283 (Hartree/Particle) Thermal correction to Energy= 0.114052 Thermal correction to Enthalpy= 0.114997 Thermal correction to Gibbs Free Energy= 0.026776 Sum of electronic and zero-point Energies= -1268.825070 Sum of electronic and thermal Energies= -1268.804301 Sum of electronic and thermal Enthalpies= -1268.803356 Sum of electronic and thermal Free Energies= -1268.891577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.569 56.805 185.677 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.017 Rotational 0.889 2.981 37.696 Vibrational 69.791 50.843 101.964 Vibration 1 0.593 1.987 8.535 Vibration 2 0.593 1.986 7.233 Vibration 3 0.593 1.986 6.794 Vibration 4 0.593 1.985 6.268 Vibration 5 0.593 1.985 6.177 Vibration 6 0.594 1.983 5.758 Vibration 7 0.594 1.983 5.629 Vibration 8 0.594 1.981 5.211 Vibration 9 0.595 1.980 5.115 Vibration 10 0.595 1.979 5.010 Vibration 11 0.596 1.977 4.757 Vibration 12 0.597 1.973 4.438 Vibration 13 0.599 1.965 3.988 Vibration 14 0.603 1.951 3.503 Vibration 15 0.604 1.949 3.462 Vibration 16 0.606 1.942 3.294 Vibration 17 0.612 1.924 2.958 Vibration 18 0.614 1.915 2.820 Vibration 19 0.618 1.904 2.689 Vibration 20 0.626 1.877 2.410 Vibration 21 0.641 1.830 2.070 Vibration 22 0.765 1.473 0.968 Vibration 23 0.800 1.383 0.826 Q Log10(Q) Ln(Q) Total Bot 0.483226D-12 -12.315850 -28.358292 Total V=0 0.390085D+31 30.591159 70.438746 Vib (Bot) 0.133745D-28 -28.873724 -66.484206 Vib (Bot) 1 0.269763D+02 1.430982 3.294958 Vib (Bot) 2 0.140058D+02 1.146308 2.639471 Vib (Bot) 3 0.112251D+02 1.050189 2.418151 Vib (Bot) 4 0.861294D+01 0.935151 2.153265 Vib (Bot) 5 0.822585D+01 0.915181 2.107282 Vib (Bot) 6 0.665552D+01 0.823182 1.895446 Vib (Bot) 7 0.623845D+01 0.795077 1.830732 Vib (Bot) 8 0.504911D+01 0.703215 1.619213 Vib (Bot) 9 0.480756D+01 0.681925 1.570190 Vib (Bot) 10 0.455827D+01 0.658801 1.516944 Vib (Bot) 11 0.400928D+01 0.603067 1.388613 Vib (Bot) 12 0.340815D+01 0.532519 1.226170 Vib (Bot) 13 0.270621D+01 0.432361 0.995548 Vib (Bot) 14 0.210556D+01 0.323367 0.744581 Vib (Bot) 15 0.206072D+01 0.314018 0.723053 Vib (Bot) 16 0.188670D+01 0.275703 0.634829 Vib (Bot) 17 0.157853D+01 0.198254 0.456496 Vib (Bot) 18 0.146508D+01 0.165861 0.381910 Vib (Bot) 19 0.136462D+01 0.135013 0.310878 Vib (Bot) 20 0.116864D+01 0.067681 0.155841 Vib (Bot) 21 0.960795D+00 -0.017369 -0.039995 Vib (Bot) 22 0.447576D+00 -0.349133 -0.803909 Vib (Bot) 23 0.392832D+00 -0.405794 -0.934374 Vib (V=0) 0.107965D+15 14.033285 32.312833 Vib (V=0) 1 0.274809D+02 1.439031 3.313492 Vib (V=0) 2 0.145147D+02 1.161808 2.675163 Vib (V=0) 3 0.117362D+02 1.069528 2.462679 Vib (V=0) 4 0.912744D+01 0.960349 2.211285 Vib (V=0) 5 0.874103D+01 0.941563 2.168029 Vib (V=0) 6 0.717427D+01 0.855778 1.970501 Vib (V=0) 7 0.675846D+01 0.829847 1.910794 Vib (V=0) 8 0.557381D+01 0.746152 1.718079 Vib (V=0) 9 0.533349D+01 0.727012 1.674007 Vib (V=0) 10 0.508562D+01 0.706344 1.626416 Vib (V=0) 11 0.454034D+01 0.657089 1.513002 Vib (V=0) 12 0.394463D+01 0.596007 1.372356 Vib (V=0) 13 0.325201D+01 0.512152 1.179273 Vib (V=0) 14 0.266411D+01 0.425552 0.979870 Vib (V=0) 15 0.262051D+01 0.418385 0.963368 Vib (V=0) 16 0.245183D+01 0.389490 0.896834 Vib (V=0) 17 0.215583D+01 0.333614 0.768175 Vib (V=0) 18 0.204805D+01 0.311341 0.716888 Vib (V=0) 19 0.195334D+01 0.290778 0.669540 Vib (V=0) 20 0.177111D+01 0.248246 0.571607 Vib (V=0) 21 0.158311D+01 0.199511 0.459391 Vib (V=0) 22 0.117106D+01 0.068580 0.157911 Vib (V=0) 23 0.113586D+01 0.055324 0.127389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.935429D+09 8.971011 20.656516 Rotational 0.386245D+08 7.586863 17.469398 pAg7Zm1 IR Spectrum 33333 11 1 1 1 1 1 1 111111 22222 66 5 4 3 3 2 1 0000009 9 7 7 66 432111111 32100 31 0 7 9 0 5 9 8855319 2 8 3 64 4907432009765444332211 98620 21 6 4 8 9 2 2 8432542 4 5 6 65 09729999086125313154858 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXXXXXXXXX XX XX X X X X XX X X X X XX X X X XX X X X X XX X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 pAg7Zm1 Raman Spectrum 33333 11 1 1 1 1 1 1 111111 22222 66 5 4 3 3 2 1 0000009 9 7 7 66 432111111 32100 31 0 7 9 0 5 9 8855319 2 8 3 64 4907432009765444332211 98620 21 6 4 8 9 2 2 8432542 4 5 6 65 09729999086125313154858 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXXXXXXXXX XX XX X X X X X X XXX X XX X X X X X X X X XXX X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 -0.000003151 0.000000422 -0.000003071 2 6 -0.000001306 -0.000001118 0.000000332 3 6 -0.000006076 -0.000005148 -0.000001353 4 6 -0.000000020 -0.000003114 0.000003161 5 6 0.000001008 -0.000002647 -0.000003734 6 7 0.000001238 0.000001053 0.000006284 7 1 -0.000005000 -0.000005812 0.000000728 8 1 0.000000000 0.000001887 -0.000004182 9 1 -0.000005515 -0.000002161 -0.000002889 10 1 -0.000002480 -0.000005501 0.000002407 11 1 0.000000823 -0.000002344 0.000000049 12 47 0.000009171 0.000005420 -0.000001232 13 47 -0.000002488 0.000007291 -0.000010246 14 47 0.000004205 0.000008442 -0.000001998 15 47 0.000007427 0.000004994 -0.000001748 16 47 0.000004196 0.000001534 0.000001358 17 47 -0.000002067 0.000004994 0.000016284 18 47 0.000000036 -0.000008193 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016284 RMS 0.000004680 Leave Link 716 at Wed Jul 16 08:55:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008070 RMS 0.000002118 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 --- 0.00011 0.00042 0.00065 0.00201 0.00310 Eigenvalues --- 0.00393 0.00548 0.00737 0.00917 0.01033 Eigenvalues --- 0.01396 0.01610 0.01760 0.01822 0.02007 Eigenvalues --- 0.02248 0.02356 0.02588 0.02786 0.02801 Eigenvalues --- 0.02877 0.03195 0.03458 0.03462 0.04267 Eigenvalues --- 0.04988 0.05427 0.05991 0.10686 0.11317 Eigenvalues --- 0.12246 0.13068 0.13359 0.14243 0.19283 Eigenvalues --- 0.20718 0.21269 0.29210 0.35981 0.36295 Eigenvalues --- 0.36488 0.36644 0.36721 0.41016 0.41614 Eigenvalues --- 0.47869 0.49583 0.520721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 67.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032878 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65412 0.00000 0.00000 0.00001 0.00001 2.65413 R2 2.57313 0.00000 0.00000 0.00000 0.00000 2.57314 R3 2.05216 0.00000 0.00000 0.00000 0.00000 2.05217 R4 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R5 2.05236 0.00000 0.00000 0.00001 0.00001 2.05236 R6 2.65750 0.00000 0.00000 0.00001 0.00001 2.65751 R7 2.05491 0.00000 0.00000 0.00000 0.00000 2.05492 R8 2.65617 0.00000 0.00000 0.00001 0.00001 2.65617 R9 2.05270 0.00000 0.00000 0.00000 0.00000 2.05270 R10 2.57052 0.00000 0.00000 0.00000 0.00000 2.57052 R11 2.05373 0.00000 0.00000 0.00001 0.00001 2.05374 R12 4.29906 0.00001 0.00000 0.00008 0.00008 4.29915 R13 5.62064 0.00001 0.00000 0.00175 0.00175 5.62239 R14 4.99229 0.00000 0.00000 0.00001 0.00001 4.99230 R15 5.49757 0.00000 0.00000 -0.00046 -0.00046 5.49712 R16 5.40648 0.00000 0.00000 -0.00057 -0.00057 5.40590 R17 5.30420 0.00000 0.00000 0.00022 0.00022 5.30441 R18 5.38006 0.00000 0.00000 -0.00008 -0.00008 5.37998 R19 5.61385 0.00000 0.00000 -0.00018 -0.00018 5.61367 R20 5.17515 0.00000 0.00000 0.00018 0.00018 5.17533 R21 5.11486 -0.00001 0.00000 -0.00020 -0.00020 5.11466 A1 2.12989 0.00000 0.00000 0.00000 0.00000 2.12989 A2 2.12932 0.00000 0.00000 0.00000 0.00000 2.12933 A3 2.02396 0.00000 0.00000 0.00000 0.00000 2.02396 A4 2.07560 0.00000 0.00000 -0.00001 -0.00001 2.07560 A5 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A6 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 A7 2.07530 0.00000 0.00000 0.00001 0.00001 2.07531 A8 2.10369 0.00000 0.00000 -0.00001 -0.00001 2.10368 A9 2.10419 0.00000 0.00000 0.00000 0.00000 2.10419 A10 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A11 2.13289 0.00000 0.00000 -0.00001 -0.00001 2.13288 A12 2.07350 0.00000 0.00000 0.00001 0.00001 2.07351 A13 2.12961 0.00000 0.00000 -0.00001 -0.00001 2.12960 A14 2.10523 0.00000 0.00000 0.00002 0.00002 2.10526 A15 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04831 A16 2.07916 0.00000 0.00000 0.00001 0.00001 2.07918 A17 2.09954 0.00000 0.00000 0.00008 0.00008 2.09962 A18 2.10446 -0.00001 0.00000 -0.00009 -0.00009 2.10437 A19 1.96565 0.00000 0.00000 -0.00031 -0.00031 1.96534 A20 3.02838 0.00000 0.00000 -0.00067 -0.00067 3.02772 A21 2.19769 0.00000 0.00000 0.00055 0.00055 2.19824 A22 2.11880 0.00000 0.00000 -0.00025 -0.00025 2.11855 A23 2.26394 0.00000 0.00000 0.00034 0.00034 2.26428 A24 2.77283 0.00000 0.00000 -0.00042 -0.00042 2.77240 A25 1.83037 0.00000 0.00000 -0.00048 -0.00048 1.82988 A26 2.52923 0.00000 0.00000 0.00037 0.00037 2.52960 A27 2.76990 0.00000 0.00000 -0.00039 -0.00039 2.76951 A28 2.39805 0.00000 0.00000 0.00035 0.00035 2.39840 A29 2.84389 0.00000 0.00000 -0.00034 -0.00034 2.84355 D1 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D2 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D3 -3.13427 0.00000 0.00000 -0.00001 -0.00001 -3.13428 D4 0.00455 0.00000 0.00000 -0.00001 -0.00001 0.00454 D5 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D6 -3.13718 0.00000 0.00000 0.00002 0.00002 -3.13716 D7 3.13497 0.00000 0.00000 0.00001 0.00001 3.13499 D8 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D9 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00055 D10 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D11 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13931 D12 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D13 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D14 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D15 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D16 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D17 0.00298 0.00000 0.00000 0.00001 0.00001 0.00298 D18 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D19 -3.13533 0.00000 0.00000 0.00001 0.00001 -3.13532 D20 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D21 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00042 D22 3.13402 0.00000 0.00000 -0.00002 -0.00002 3.13399 D23 -3.13554 0.00000 0.00000 -0.00001 -0.00001 -3.13554 D24 -0.00111 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D25 0.08166 0.00000 0.00000 -0.00017 -0.00017 0.08149 D26 0.00590 0.00000 0.00000 -0.00050 -0.00050 0.00541 D27 -3.01087 0.00000 0.00000 -0.00002 -0.00002 -3.01089 D28 -3.05268 0.00000 0.00000 -0.00015 -0.00015 -3.05284 D29 -3.12844 0.00000 0.00000 -0.00048 -0.00048 -3.12892 D30 0.13797 0.00000 0.00000 0.00000 0.00000 0.13797 D31 0.26757 0.00000 0.00000 -0.00023 -0.00023 0.26734 D32 -0.15234 0.00000 0.00000 0.00000 0.00000 -0.15234 D33 -2.82097 0.00000 0.00000 -0.00007 -0.00007 -2.82103 D34 3.04231 0.00000 0.00000 0.00017 0.00017 3.04248 D35 2.92256 0.00000 0.00000 -0.00029 -0.00029 2.92227 D36 -0.41222 0.00000 0.00000 0.00074 0.00074 -0.41148 D37 -0.17390 0.00000 0.00000 -0.00015 -0.00015 -0.17405 D38 0.13738 0.00000 0.00000 -0.00083 -0.00083 0.13655 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.063487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3616 -DE/DX = 0.0 ! ! R3 R(1,8) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4056 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3603 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,12) 2.275 -DE/DX = 0.0 ! ! R13 R(12,13) 2.9743 -DE/DX = 0.0 ! ! R14 R(12,14) 2.6418 -DE/DX = 0.0 ! ! R15 R(12,15) 2.9092 -DE/DX = 0.0 ! ! R16 R(13,14) 2.861 -DE/DX = 0.0 ! ! R17 R(14,15) 2.8069 -DE/DX = 0.0 ! ! R18 R(15,16) 2.847 -DE/DX = 0.0 ! ! R19 R(15,17) 2.9707 -DE/DX = 0.0 ! ! R20 R(16,17) 2.7386 -DE/DX = 0.0 ! ! R21 R(17,18) 2.7067 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0338 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0013 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.9644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9233 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6455 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.906 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5326 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9915 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.2056 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.8026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0178 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.621 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.3602 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.1272 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.2947 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.5769 -DE/DX = 0.0 ! ! A19 A(6,12,13) 112.6233 -DE/DX = 0.0 ! ! A20 A(6,12,14) 173.5136 -DE/DX = 0.0 ! ! A21 A(6,12,15) 125.9182 -DE/DX = 0.0 ! ! A22 A(13,12,15) 121.3981 -DE/DX = 0.0 ! ! A23 A(13,14,15) 129.7143 -DE/DX = 0.0 ! ! A24 A(12,15,16) 158.8713 -DE/DX = 0.0 ! ! A25 A(12,15,17) 104.8723 -DE/DX = 0.0 ! ! A26 A(14,15,16) 144.9143 -DE/DX = 0.0 ! ! A27 A(14,15,17) 158.7035 -DE/DX = 0.0 ! ! A28 A(15,17,18) 137.398 -DE/DX = 0.0 ! ! A29 A(16,17,18) 162.9431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1838 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2604 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1567 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.7474 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6208 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0301 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0312 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.8526 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8689 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0148 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1378 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.6672 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9785 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.2165 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1706 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.7883 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.6412 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0234 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0235 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.566 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.6531 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0636 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 4.6788 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) 0.3382 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -172.5101 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -174.9059 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) -179.2465 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 7.9052 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) 15.3305 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -8.7285 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) -161.6294 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 174.3117 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 167.4501 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) -23.6184 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -9.9637 -DE/DX = 0.0 ! ! D38 D(14,15,17,18) 7.8713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 08:55:34 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A086\Freq\RB3LYP\LANL2DZ\C5H5Ag7N1(1-)\VASILIY.ZNAMENSKIY\16- Jul-2008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2 DZ Freq\\pAg7Zm1\\-1,1\C,0.9213143439,0.4121682228,-0.3528717064\C,0.6 664464225,0.6844937514,1.0011992695\C,1.7498779053,0.9792592397,1.8527 826963\C,3.0507752896,0.9903632017,1.3187541716\C,3.2295070558,0.70446 69893,-0.045789616\N,2.1823934953,0.4207119999,-0.8663675509\H,1.58228 38551,1.1963883655,2.9050343475\H,0.1238506263,0.185730522,-1.05435826 31\H,-0.3550297347,0.6667635877,1.3697071802\H,3.9235170373,1.21572301 27,1.9249351737\H,4.22275149,0.7090786724,-0.4868697591\Ag,2.526636239 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 2 hours 13 minutes 48.9 seconds. File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 08:55:46 2008.