Entering Gaussian System, Link 0=g03 Input=p7Ag_D_01.gjf Output=p7Ag_D_01.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-8093.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 8094. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 18-May-2008 ****************************************** %chk=p7Ag_D_01.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) SCF(Tight,MaxCycles=900) Freq=Raman Output=WFN Int=FineGrid nosymm # Pop=Regular Geom=AllCheck ---------------------------------------------------------------------- 1/6=900,7=1,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,7=900,32=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/6=100/99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,7=900,32=2,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/6=100,9=1/99; Leave Link 1 at Sun May 18 10:51:03 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l101.exe) ------------- p7Ag_D_01.wfn ------------- Redundant internal coordinates taken from checkpoint file: p7Ag_D_01.chk Charge = 0 Multiplicity = 2 C,0,1.0149057587,0.0153003652,-0.2881710881 C,0,0.7984619842,0.2369582925,1.0801713742 C,0,1.8098265343,0.8596886354,1.837672334 C,0,3.0032163797,1.2374867803,1.1967799031 C,0,3.1510963386,0.9823425403,-0.1763183368 N,0,2.1723527404,0.3808064855,-0.9074866239 H,0,1.6694677152,1.0448148145,2.8991002019 H,0,0.2602338594,-0.4568107697,-0.908851966 H,0,-0.138585157,-0.0705784732,1.5334893417 H,0,3.8138514916,1.7193154933,1.7343640648 H,0,4.0640342983,1.2620081552,-0.695535299 Ag,0,2.4705901834,-0.013016671,-3.1089538358 Ag,0,0.274680049,-0.0168312465,-4.9361314872 Ag,0,2.9040947475,-0.6203620011,-5.7070531351 Ag,0,5.1751584912,-0.7076247304,-4.072430814 Ag,0,7.6915947481,-1.5737494295,-3.4485057872 Ag,0,6.823339374,0.7870034164,-2.2139518582 Ag,0,6.7004064635,2.9537713426,-0.6745859884 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 Sun May 18 10:51:08 2008, MaxMem= 62914560 cpu: 4.9 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 estimate D2E/DX2 ! ! R2 R(1,6) 1.3627 estimate D2E/DX2 ! ! R3 R(1,8) 1.0852 estimate D2E/DX2 ! ! R4 R(2,3) 1.4087 estimate D2E/DX2 ! ! R5 R(2,9) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.4063 estimate D2E/DX2 ! ! R7 R(3,7) 1.0866 estimate D2E/DX2 ! ! R8 R(4,5) 1.4044 estimate D2E/DX2 ! ! R9 R(4,10) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.3618 estimate D2E/DX2 ! ! R11 R(5,11) 1.0869 estimate D2E/DX2 ! ! R12 R(6,12) 2.2562 estimate D2E/DX2 ! ! R13 R(12,13) 2.8567 estimate D2E/DX2 ! ! R14 R(12,14) 2.7031 estimate D2E/DX2 ! ! R15 R(13,14) 2.8058 estimate D2E/DX2 ! ! R16 R(14,15) 2.7995 estimate D2E/DX2 ! ! R17 R(15,16) 2.7335 estimate D2E/DX2 ! ! R18 R(16,17) 2.802 estimate D2E/DX2 ! ! R19 R(17,18) 2.6608 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1364 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.2838 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.5796 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9165 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7196 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.3638 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.878 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5219 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.6001 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.086 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.8221 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.0919 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9736 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.5821 estimate D2E/DX2 ! ! A15 A(6,5,11) 117.4442 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0094 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.5921 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.3977 estimate D2E/DX2 ! ! A19 A(6,12,13) 121.5148 estimate D2E/DX2 ! ! A20 A(6,12,14) 176.5999 estimate D2E/DX2 ! ! A21 A(12,14,15) 64.9061 estimate D2E/DX2 ! ! A22 A(13,14,15) 127.3378 estimate D2E/DX2 ! ! A23 A(14,15,16) 152.8696 estimate D2E/DX2 ! ! A24 A(15,16,17) 63.1497 estimate D2E/DX2 ! ! A25 A(16,17,18) 162.8096 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.111 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9728 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7003 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2159 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0824 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5977 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7372 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -0.5826 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0454 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9445 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9602 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0297 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0426 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9376 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.9674 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0724 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0736 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.8579 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9715 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.04 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0115 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.6922 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.9221 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.2413 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 31.0629 estimate D2E/DX2 ! ! D26 D(1,6,12,14) -95.349 estimate D2E/DX2 ! ! D27 D(5,6,12,13) -149.2614 estimate D2E/DX2 ! ! D28 D(5,6,12,14) 84.3267 estimate D2E/DX2 ! ! D29 D(6,12,14,15) -51.1463 estimate D2E/DX2 ! ! D30 D(12,14,15,16) 155.8687 estimate D2E/DX2 ! ! D31 D(13,14,15,16) 154.9243 estimate D2E/DX2 ! ! D32 D(14,15,16,17) 159.7016 estimate D2E/DX2 ! ! D33 D(15,16,17,18) 175.7896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 10:51:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014906 0.015300 -0.288171 2 6 0 0.798462 0.236958 1.080171 3 6 0 1.809827 0.859689 1.837672 4 6 0 3.003216 1.237487 1.196780 5 6 0 3.151096 0.982343 -0.176318 6 7 0 2.172353 0.380806 -0.907487 7 1 0 1.669468 1.044815 2.899100 8 1 0 0.260234 -0.456811 -0.908852 9 1 0 -0.138585 -0.070578 1.533489 10 1 0 3.813851 1.719315 1.734364 11 1 0 4.064034 1.262008 -0.695535 12 47 0 2.470590 -0.013017 -3.108954 13 47 0 0.274680 -0.016831 -4.936131 14 47 0 2.904095 -0.620362 -5.707053 15 47 0 5.175158 -0.707625 -4.072431 16 47 0 7.691595 -1.573749 -3.448506 17 47 0 6.823339 0.787003 -2.213952 18 47 0 6.700406 2.953771 -0.674586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423145 2.183059 1.085488 2.152459 11 H 3.319249 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706644 6.044391 7.000670 6.828677 5.650481 14 Ag 5.773854 7.157870 7.766006 7.150129 5.763567 15 Ag 5.670180 6.826201 6.979344 6.022074 4.704520 16 Ag 7.555857 8.444102 8.274086 7.173745 6.152800 17 Ag 6.167824 6.888610 6.446414 5.140950 4.204221 18 Ag 6.411618 6.730022 5.883400 4.485182 4.090526 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150092 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051268 6.483029 7.748255 14 Ag 4.957179 8.852287 5.480829 7.873095 7.853435 15 Ag 4.496487 7.997697 5.850438 7.750357 6.439104 16 Ag 6.382719 9.133181 7.932372 9.401676 7.262459 17 Ag 4.848043 7.264445 6.806226 7.952808 5.051279 18 Ag 5.213220 6.459543 7.291281 7.797057 3.957161 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829004 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064170 2.953889 5.023730 2.799524 0.000000 16 Ag 5.364659 5.459860 7.723189 5.378675 2.733479 17 Ag 3.185119 4.515250 7.137321 5.435339 2.899027 18 Ag 3.132564 5.711333 8.262881 7.246526 5.222792 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349696 0.0760444 0.0551401 Leave Link 202 at Sun May 18 10:51:10 2008, MaxMem= 62914560 cpu: 0.3 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483090728 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 10:51:11 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 10:51:35 2008, MaxMem= 62914560 cpu: 22.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 10:51:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10215.8122017276 of initial guess= 0.7500 Leave Link 401 at Sun May 18 10:52:21 2008, MaxMem= 62914560 cpu: 43.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1267.58896925485 DIIS: error= 1.29D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.58896925485 IErMin= 1 ErrMin= 1.29D-01 ErrMax= 1.29D-01 EMaxC= 1.00D-01 BMatC= 8.27D+00 BMatP= 8.27D+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= 0.122 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 GapD= 0.018 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.08D-02 MaxDP=5.26D-01 OVMax= 8.75D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-03 CP: 9.73D-01 E= -1267.80663098685 Delta-E= -0.217661731995 Rises=F Damp=T DIIS: error= 1.11D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.80663098685 IErMin= 2 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 5.44D+00 BMatP= 8.27D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.321D+01 0.421D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.74D-02 MaxDP=4.84D-01 DE=-2.18D-01 OVMax= 6.56D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-02 CP: 7.72D-01 3.00D+00 E= -1268.29630294735 Delta-E= -0.489671960500 Rises=F Damp=F DIIS: error= 3.83D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.29630294735 IErMin= 3 ErrMin= 3.83D-02 ErrMax= 3.83D-02 EMaxC= 1.00D-01 BMatC= 2.32D+00 BMatP= 5.44D+00 IDIUse=3 WtCom= 6.17D-01 WtEn= 3.83D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.169D+01-0.161D+01 0.917D+00 Coeff-En: 0.235D+00 0.698D-02 0.758D+00 Coeff: 0.114D+01-0.991D+00 0.856D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= -0.016 Goal= None Shift= 0.000 RMSDP=7.80D-03 MaxDP=2.49D-01 DE=-4.90D-01 OVMax= 9.30D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.72D-03 CP: 7.87D-01 3.00D+00 9.21D-01 E= -1268.20383342905 Delta-E= 0.092469518302 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.29630294735 IErMin= 4 ErrMin= 2.31D-02 ErrMax= 2.31D-02 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 2.32D+00 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 Coeff-Com: 0.209D+01-0.233D+01 0.742D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.161D+01-0.179D+01 0.696D+00 0.487D+00 Gap= -0.057 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=6.43D-03 MaxDP=3.16D-01 DE= 9.25D-02 OVMax= 6.87D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.01D-03 CP: 7.84D-01 3.00D+00 9.87D-01 3.57D-01 E= -1268.78643507473 Delta-E= -0.582601645680 Rises=F Damp=F DIIS: error= 8.75D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.78643507473 IErMin= 5 ErrMin= 8.75D-03 ErrMax= 8.75D-03 EMaxC= 1.00D-01 BMatC= 8.12D-02 BMatP= 1.04D+00 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.75D-02 Coeff-Com: 0.776D+00-0.870D+00 0.298D+00 0.263D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.862D-01 0.914D+00 Coeff: 0.708D+00-0.794D+00 0.272D+00 0.247D+00 0.566D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.08D-01 DE=-5.83D-01 OVMax= 2.66D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-03 CP: 7.80D-01 3.00D+00 9.87D-01 4.24D-01 5.94D-01 E= -1268.83329464810 Delta-E= -0.046859573368 Rises=F Damp=F DIIS: error= 5.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83329464810 IErMin= 6 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 2.62D-02 BMatP= 8.12D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: 0.966D-01-0.109D+00 0.174D-01 0.469D-01 0.336D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 Coeff: 0.912D-01-0.103D+00 0.164D-01 0.442D-01 0.318D+00 0.633D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=7.40D-04 MaxDP=2.96D-02 DE=-4.69D-02 OVMax= 5.78D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.96D-04 CP: 7.81D-01 3.00D+00 9.84D-01 4.56D-01 6.04D-01 CP: 9.73D-01 E= -1268.83878829290 Delta-E= -0.005493644802 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83878829290 IErMin= 7 ErrMin= 3.29D-03 ErrMax= 3.29D-03 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 2.62D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 Coeff-Com: 0.235D-01-0.264D-01-0.920D-02-0.242D-02 0.122D+00 0.367D+00 Coeff-Com: 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.179D+00 Coeff-En: 0.821D+00 Coeff: 0.227D-01-0.256D-01-0.890D-02-0.234D-02 0.118D+00 0.361D+00 Coeff: 0.535D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=1.28D-02 DE=-5.49D-03 OVMax= 5.63D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-04 CP: 7.81D-01 3.00D+00 9.87D-01 4.43D-01 6.39D-01 CP: 9.28D-01 7.57D-01 E= -1268.84097087692 Delta-E= -0.002182584022 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84097087692 IErMin= 8 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 5.72D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.239D-01-0.270D-01-0.284D-02-0.462D-02 0.520D-01 0.174D+00 Coeff-Com: 0.333D+00 0.452D+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: 0.235D-01-0.266D-01-0.279D-02-0.455D-02 0.511D-01 0.171D+00 Coeff: 0.327D+00 0.461D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=4.75D-03 DE=-2.18D-03 OVMax= 9.92D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.85D-05 CP: 7.81D-01 3.00D+00 9.87D-01 4.41D-01 6.41D-01 CP: 9.31D-01 7.46D-01 8.16D-01 E= -1268.84125431989 Delta-E= -0.000283442975 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125431989 IErMin= 9 ErrMin= 3.89D-04 ErrMax= 3.89D-04 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: 0.241D-01-0.272D-01 0.246D-02-0.217D-02 0.891D-02 0.388D-01 Coeff-Com: 0.926D-01 0.248D+00 0.614D+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: 0.240D-01-0.271D-01 0.245D-02-0.216D-02 0.887D-02 0.386D-01 Coeff: 0.923D-01 0.247D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=1.63D-03 DE=-2.83D-04 OVMax= 8.22D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.93D-05 CP: 7.80D-01 3.00D+00 9.87D-01 4.40D-01 6.42D-01 CP: 9.28D-01 7.43D-01 8.64D-01 9.90D-01 E= -1268.84128717068 Delta-E= -0.000032850780 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84128717068 IErMin=10 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 9.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.182D-01-0.205D-01 0.257D-02-0.106D-02-0.424D-02-0.363D-02 Coeff-Com: -0.803D-03 0.593D-01 0.318D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.182D-01-0.205D-01 0.256D-02-0.106D-02-0.424D-02-0.362D-02 Coeff: -0.802D-03 0.592D-01 0.318D+00 0.633D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=7.63D-04 DE=-3.29D-05 OVMax= 3.71D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.42D-01 CP: 9.31D-01 7.45D-01 8.91D-01 1.08D+00 1.07D+00 E= -1268.84129377818 Delta-E= -0.000006607508 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84129377818 IErMin=11 ErrMin= 8.85D-05 ErrMax= 8.85D-05 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.155D-01 0.196D-02-0.446D-03-0.484D-02-0.916D-02 Coeff-Com: -0.176D-01-0.148D-01 0.561D-01 0.364D+00 0.626D+00 Coeff: 0.138D-01-0.155D-01 0.196D-02-0.446D-03-0.484D-02-0.916D-02 Coeff: -0.176D-01-0.148D-01 0.561D-01 0.364D+00 0.626D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=4.88D-04 DE=-6.61D-06 OVMax= 2.60D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 8.83D-06 CP: 7.80D-01 3.00D+00 9.87D-01 4.40D-01 6.42D-01 CP: 9.33D-01 7.47D-01 9.10D-01 1.14D+00 1.18D+00 CP: 1.01D+00 E= -1268.84129716378 Delta-E= -0.000003385597 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84129716378 IErMin=12 ErrMin= 7.39D-05 ErrMax= 7.39D-05 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-02-0.940D-02 0.942D-03-0.136D-03-0.737D-03-0.149D-02 Coeff-Com: -0.364D-02-0.210D-01-0.795D-01-0.678D-01 0.247D+00 0.927D+00 Coeff: 0.833D-02-0.940D-02 0.942D-03-0.136D-03-0.737D-03-0.149D-02 Coeff: -0.364D-02-0.210D-01-0.795D-01-0.678D-01 0.247D+00 0.927D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=4.66D-04 DE=-3.39D-06 OVMax= 2.72D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.42D-01 CP: 9.33D-01 7.47D-01 9.20D-01 1.17D+00 1.29D+00 CP: 1.25D+00 1.37D+00 E= -1268.84129896156 Delta-E= -0.000001797779 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84129896156 IErMin=13 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 5.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.574D-02 0.453D-03-0.130D-03 0.842D-03 0.237D-02 Coeff-Com: 0.377D-02-0.584D-02-0.559D-01-0.132D+00-0.662D-02 0.459D+00 Coeff-Com: 0.734D+00 Coeff: 0.509D-02-0.574D-02 0.453D-03-0.130D-03 0.842D-03 0.237D-02 Coeff: 0.377D-02-0.584D-02-0.559D-01-0.132D+00-0.662D-02 0.459D+00 Coeff: 0.734D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.97D-04 DE=-1.80D-06 OVMax= 1.04D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.45D-01 9.20D-01 1.18D+00 1.33D+00 CP: 1.33D+00 1.58D+00 1.23D+00 E= -1268.84129948185 Delta-E= -0.000000520287 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84129948185 IErMin=14 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.290D-02 0.263D-03-0.124D-03 0.746D-03 0.208D-02 Coeff-Com: 0.336D-02 0.420D-02-0.149D-02-0.383D-01-0.646D-01-0.169D+00 Coeff-Com: 0.330D+00 0.933D+00 Coeff: 0.256D-02-0.290D-02 0.263D-03-0.124D-03 0.746D-03 0.208D-02 Coeff: 0.336D-02 0.420D-02-0.149D-02-0.383D-01-0.646D-01-0.169D+00 Coeff: 0.330D+00 0.933D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.00D-04 DE=-5.20D-07 OVMax= 6.21D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.44D-01 9.19D-01 1.19D+00 1.35D+00 CP: 1.39D+00 1.74D+00 1.58D+00 1.18D+00 E= -1268.84129972790 Delta-E= -0.000000246054 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.84129972790 IErMin=15 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 8.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.117D-02 0.185D-03-0.551D-04 0.768D-04-0.739D-04 Coeff-Com: -0.466D-03 0.224D-02 0.130D-01 0.286D-01-0.453D-02-0.233D+00 Coeff-Com: -0.149D+00 0.397D+00 0.946D+00 Coeff: 0.104D-02-0.117D-02 0.185D-03-0.551D-04 0.768D-04-0.739D-04 Coeff: -0.466D-03 0.224D-02 0.130D-01 0.286D-01-0.453D-02-0.233D+00 Coeff: -0.149D+00 0.397D+00 0.946D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=9.27D-05 DE=-2.46D-07 OVMax= 4.17D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.47D-07 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.43D-01 9.20D-01 1.19D+00 1.35D+00 CP: 1.40D+00 1.80D+00 1.75D+00 1.52D+00 1.26D+00 E= -1268.84129982212 Delta-E= -0.000000094216 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.84129982212 IErMin=16 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.418D-03 0.736D-04-0.240D-04-0.685D-04-0.381D-03 Coeff-Com: -0.898D-03-0.153D-03 0.426D-02 0.196D-01 0.150D-01-0.667D-01 Coeff-Com: -0.135D+00-0.181D-01 0.338D+00 0.844D+00 Coeff: 0.371D-03-0.418D-03 0.736D-04-0.240D-04-0.685D-04-0.381D-03 Coeff: -0.898D-03-0.153D-03 0.426D-02 0.196D-01 0.150D-01-0.667D-01 Coeff: -0.135D+00-0.181D-01 0.338D+00 0.844D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=3.94D-05 DE=-9.42D-08 OVMax= 8.01D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.43D-01 9.19D-01 1.19D+00 1.36D+00 CP: 1.40D+00 1.80D+00 1.79D+00 1.60D+00 1.48D+00 CP: 1.05D+00 E= -1268.84129983444 Delta-E= -0.000000012324 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.84129983444 IErMin=17 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.227D-03 0.279D-04-0.735D-05-0.460D-04-0.216D-03 Coeff-Com: -0.467D-03-0.101D-02-0.217D-02 0.381D-02 0.149D-01 0.239D-01 Coeff-Com: -0.449D-01-0.112D+00-0.385D-01 0.525D+00 0.631D+00 Coeff: 0.202D-03-0.227D-03 0.279D-04-0.735D-05-0.460D-04-0.216D-03 Coeff: -0.467D-03-0.101D-02-0.217D-02 0.381D-02 0.149D-01 0.239D-01 Coeff: -0.449D-01-0.112D+00-0.385D-01 0.525D+00 0.631D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.03D-05 DE=-1.23D-08 OVMax= 4.27D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.43D-01 9.19D-01 1.19D+00 1.35D+00 CP: 1.39D+00 1.79D+00 1.78D+00 1.62D+00 1.50D+00 CP: 1.30D+00 9.21D-01 E= -1268.84129983696 Delta-E= -0.000000002516 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.84129983696 IErMin=18 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04-0.572D-04-0.937D-06-0.997D-07 0.185D-04 0.167D-04 Coeff-Com: 0.394D-04-0.455D-03-0.233D-02-0.404D-02 0.349D-02 0.269D-01 Coeff-Com: 0.157D-01-0.500D-01-0.133D+00 0.441D-01 0.295D+00 0.805D+00 Coeff: 0.506D-04-0.572D-04-0.937D-06-0.997D-07 0.185D-04 0.167D-04 Coeff: 0.394D-04-0.455D-03-0.233D-02-0.404D-02 0.349D-02 0.269D-01 Coeff: 0.157D-01-0.500D-01-0.133D+00 0.441D-01 0.295D+00 0.805D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=1.08D-05 DE=-2.52D-09 OVMax= 2.74D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 7.81D-01 3.00D+00 9.87D-01 4.40D-01 6.43D-01 CP: 9.33D-01 7.43D-01 9.19D-01 1.19D+00 1.35D+00 CP: 1.39D+00 1.78D+00 1.77D+00 1.62D+00 1.56D+00 CP: 1.39D+00 1.09D+00 1.11D+00 E= -1268.84129983784 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.84129983784 IErMin=19 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.206D-04-0.303D-06 0.184D-06 0.145D-04 0.273D-04 Coeff-Com: 0.521D-04-0.895D-04-0.738D-03-0.203D-02-0.196D-04 0.611D-02 Coeff-Com: 0.103D-01 0.109D-02-0.414D-01-0.587D-01 0.141D-02 0.264D+00 Coeff-Com: 0.819D+00 Coeff: 0.181D-04-0.206D-04-0.303D-06 0.184D-06 0.145D-04 0.273D-04 Coeff: 0.521D-04-0.895D-04-0.738D-03-0.203D-02-0.196D-04 0.611D-02 Coeff: 0.103D-01 0.109D-02-0.414D-01-0.587D-01 0.141D-02 0.264D+00 Coeff: 0.819D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=5.16D-06 DE=-8.84D-10 OVMax= 1.28D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.84129985171 Delta-E= -0.000000013867 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.84129985171 IErMin=20 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.525D-05 0.574D-06-0.151D-06 0.643D-05 0.158D-04 Coeff-Com: 0.247D-04 0.520D-04 0.331D-04-0.354D-03-0.749D-03-0.212D-02 Coeff-Com: 0.264D-02 0.104D-01 0.363D-02-0.368D-01-0.597D-01-0.441D-01 Coeff-Com: 0.462D+00 0.665D+00 Coeff: 0.464D-05-0.525D-05 0.574D-06-0.151D-06 0.643D-05 0.158D-04 Coeff: 0.247D-04 0.520D-04 0.331D-04-0.354D-03-0.749D-03-0.212D-02 Coeff: 0.264D-02 0.104D-01 0.363D-02-0.368D-01-0.597D-01-0.441D-01 Coeff: 0.462D+00 0.665D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=2.10D-06 DE=-1.39D-08 OVMax= 4.91D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 E= -1268.84129985202 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.84129985202 IErMin=20 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-10 0.471D-06-0.155D-06 0.229D-06 0.137D-05-0.175D-05 Coeff-Com: 0.300D-04 0.129D-03 0.299D-03-0.158D-03-0.193D-02-0.995D-03 Coeff-Com: 0.258D-02 0.899D-02-0.954D-03-0.211D-01-0.642D-01 0.543D-02 Coeff-Com: 0.208D+00 0.864D+00 Coeff: 0.355D-10 0.471D-06-0.155D-06 0.229D-06 0.137D-05-0.175D-05 Coeff: 0.300D-04 0.129D-03 0.299D-03-0.158D-03-0.193D-02-0.995D-03 Coeff: 0.258D-02 0.899D-02-0.954D-03-0.211D-01-0.642D-01 0.543D-02 Coeff: 0.208D+00 0.864D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=6.70D-07 DE=-3.15D-10 OVMax= 2.32D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.34D+00 E= -1268.84129985239 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.84129985239 IErMin=20 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-06-0.569D-07-0.449D-06-0.132D-05-0.380D-05 0.432D-05 Coeff-Com: 0.430D-04 0.162D-03 0.341D-04-0.511D-03-0.712D-03-0.104D-03 Coeff-Com: 0.308D-02 0.472D-02-0.212D-02-0.232D-01-0.543D-01 0.597D-02 Coeff-Com: 0.382D+00 0.685D+00 Coeff: 0.204D-06-0.569D-07-0.449D-06-0.132D-05-0.380D-05 0.432D-05 Coeff: 0.430D-04 0.162D-03 0.341D-04-0.511D-03-0.712D-03-0.104D-03 Coeff: 0.308D-02 0.472D-02-0.212D-02-0.232D-01-0.543D-01 0.597D-02 Coeff: 0.382D+00 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=3.05D-07 DE=-3.64D-10 OVMax= 6.84D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 22 cycles Convg = 0.5080D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181885798D+02 PE=-6.296367223809D+03 EE= 2.639259426304D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 11:31:30 2008, MaxMem= 62914560 cpu: 2340.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39890 -10.27431 -10.26639 -10.25354 -10.24537 Alpha occ. eigenvalues -- -10.24073 -3.61631 -3.61457 -3.59964 -3.59926 Alpha occ. eigenvalues -- -3.59292 -3.58241 -3.56234 -2.25752 -2.25552 Alpha occ. eigenvalues -- -2.25381 -2.25338 -2.25321 -2.25033 -2.23990 Alpha occ. eigenvalues -- -2.23935 -2.23817 -2.23739 -2.23634 -2.23532 Alpha occ. eigenvalues -- -2.23318 -2.23115 -2.22941 -2.22282 -2.22051 Alpha occ. eigenvalues -- -2.21874 -2.20299 -2.19964 -2.19906 -0.99423 Alpha occ. eigenvalues -- -0.84513 -0.80608 -0.67354 -0.66857 -0.56995 Alpha occ. eigenvalues -- -0.52344 -0.50719 -0.47243 -0.45650 -0.44142 Alpha occ. eigenvalues -- -0.40547 -0.38625 -0.37939 -0.36697 -0.36027 Alpha occ. eigenvalues -- -0.35955 -0.35479 -0.35089 -0.34497 -0.34396 Alpha occ. eigenvalues -- -0.34315 -0.33892 -0.33759 -0.33479 -0.33241 Alpha occ. eigenvalues -- -0.32781 -0.32617 -0.32451 -0.32308 -0.32216 Alpha occ. eigenvalues -- -0.32037 -0.31976 -0.31795 -0.31656 -0.31429 Alpha occ. eigenvalues -- -0.31147 -0.30968 -0.30807 -0.30613 -0.30426 Alpha occ. eigenvalues -- -0.30358 -0.30283 -0.29906 -0.28685 -0.28647 Alpha occ. eigenvalues -- -0.28564 -0.28103 -0.27891 -0.27540 -0.25311 Alpha occ. eigenvalues -- -0.22243 -0.17040 -0.15792 Alpha virt. eigenvalues -- -0.08891 -0.07656 -0.06762 -0.05863 -0.05426 Alpha virt. eigenvalues -- -0.04462 -0.02806 -0.01316 -0.00719 -0.00517 Alpha virt. eigenvalues -- 0.00121 0.00844 0.01807 0.02197 0.02928 Alpha virt. eigenvalues -- 0.03378 0.03694 0.04419 0.04792 0.05216 Alpha virt. eigenvalues -- 0.05727 0.06021 0.06172 0.06411 0.07832 Alpha virt. eigenvalues -- 0.08294 0.08749 0.08916 0.09191 0.09816 Alpha virt. eigenvalues -- 0.10205 0.10620 0.11544 0.12127 0.12359 Alpha virt. eigenvalues -- 0.12695 0.13058 0.13356 0.13842 0.14871 Alpha virt. eigenvalues -- 0.15396 0.16027 0.16774 0.17493 0.18860 Alpha virt. eigenvalues -- 0.19245 0.20462 0.21165 0.22794 0.23284 Alpha virt. eigenvalues -- 0.23613 0.24135 0.25440 0.28141 0.29000 Alpha virt. eigenvalues -- 0.30070 0.31053 0.32730 0.33912 0.35206 Alpha virt. eigenvalues -- 0.35576 0.36795 0.37784 0.38544 0.40321 Alpha virt. eigenvalues -- 0.41236 0.42725 0.43807 0.44770 0.47622 Alpha virt. eigenvalues -- 0.49871 0.51920 0.52170 0.53384 0.54044 Alpha virt. eigenvalues -- 0.54778 0.56053 0.56916 0.58320 0.59015 Alpha virt. eigenvalues -- 0.59793 0.61017 0.62045 0.62548 0.62747 Alpha virt. eigenvalues -- 0.63472 0.64550 0.65089 0.66583 0.68281 Alpha virt. eigenvalues -- 0.69012 0.69640 0.70699 0.71095 0.71630 Alpha virt. eigenvalues -- 0.74625 0.75298 0.76887 0.78089 0.79725 Alpha virt. eigenvalues -- 0.80857 0.82503 0.83910 0.84295 0.86237 Alpha virt. eigenvalues -- 0.86423 0.89133 0.90854 0.94279 0.95870 Alpha virt. eigenvalues -- 1.02169 1.03418 1.05254 1.08137 1.09034 Alpha virt. eigenvalues -- 1.10847 1.11135 1.14982 1.18495 1.22640 Alpha virt. eigenvalues -- 1.27291 1.39299 1.44442 1.53507 1.68611 Alpha virt. eigenvalues -- 1.79258 1.81464 1.98686 2.21801 2.95267 Beta occ. eigenvalues -- -14.39897 -10.27426 -10.26631 -10.25352 -10.24537 Beta occ. eigenvalues -- -10.24074 -3.61595 -3.61417 -3.59918 -3.59886 Beta occ. eigenvalues -- -3.59251 -3.58227 -3.56229 -2.25703 -2.25494 Beta occ. eigenvalues -- -2.25333 -2.25309 -2.25286 -2.25025 -2.23976 Beta occ. eigenvalues -- -2.23903 -2.23752 -2.23735 -2.23586 -2.23539 Beta occ. eigenvalues -- -2.23295 -2.23089 -2.22919 -2.22259 -2.22033 Beta occ. eigenvalues -- -2.21872 -2.20295 -2.19962 -2.19904 -0.99426 Beta occ. eigenvalues -- -0.84512 -0.80601 -0.67351 -0.66852 -0.56990 Beta occ. eigenvalues -- -0.52342 -0.50715 -0.47236 -0.45652 -0.44140 Beta occ. eigenvalues -- -0.40544 -0.38603 -0.37730 -0.36524 -0.35975 Beta occ. eigenvalues -- -0.35782 -0.35358 -0.34971 -0.34405 -0.34316 Beta occ. eigenvalues -- -0.34212 -0.33833 -0.33708 -0.33420 -0.33172 Beta occ. eigenvalues -- -0.32696 -0.32520 -0.32266 -0.32190 -0.32101 Beta occ. eigenvalues -- -0.31903 -0.31810 -0.31643 -0.31593 -0.31284 Beta occ. eigenvalues -- -0.31068 -0.30925 -0.30707 -0.30532 -0.30394 Beta occ. eigenvalues -- -0.30344 -0.30260 -0.29822 -0.28653 -0.28632 Beta occ. eigenvalues -- -0.28491 -0.28088 -0.27863 -0.27499 -0.24687 Beta occ. eigenvalues -- -0.21560 -0.16510 Beta virt. eigenvalues -- -0.12091 -0.08547 -0.07625 -0.06372 -0.05429 Beta virt. eigenvalues -- -0.05131 -0.04193 -0.02489 -0.00884 -0.00383 Beta virt. eigenvalues -- -0.00206 0.00390 0.00955 0.02131 0.02305 Beta virt. eigenvalues -- 0.02993 0.03573 0.03761 0.04508 0.04839 Beta virt. eigenvalues -- 0.05266 0.05893 0.06137 0.06206 0.06496 Beta virt. eigenvalues -- 0.07969 0.08411 0.08833 0.09024 0.09341 Beta virt. eigenvalues -- 0.09851 0.10300 0.10725 0.11705 0.12252 Beta virt. eigenvalues -- 0.12461 0.12828 0.13241 0.13516 0.14017 Beta virt. eigenvalues -- 0.15011 0.15572 0.16062 0.16866 0.17885 Beta virt. eigenvalues -- 0.18901 0.19376 0.20579 0.21425 0.22979 Beta virt. eigenvalues -- 0.23388 0.23735 0.24220 0.25533 0.28246 Beta virt. eigenvalues -- 0.29096 0.30091 0.31229 0.32817 0.33944 Beta virt. eigenvalues -- 0.35234 0.35603 0.36802 0.37804 0.38587 Beta virt. eigenvalues -- 0.40319 0.41251 0.42773 0.43816 0.44865 Beta virt. eigenvalues -- 0.47654 0.50204 0.52192 0.52465 0.53627 Beta virt. eigenvalues -- 0.54151 0.55044 0.56371 0.57129 0.58524 Beta virt. eigenvalues -- 0.59227 0.60019 0.61155 0.62113 0.62701 Beta virt. eigenvalues -- 0.63073 0.63668 0.64778 0.65267 0.66791 Beta virt. eigenvalues -- 0.68353 0.69277 0.69780 0.70870 0.71304 Beta virt. eigenvalues -- 0.71828 0.75055 0.75515 0.77084 0.78236 Beta virt. eigenvalues -- 0.79862 0.81078 0.82640 0.84027 0.84484 Beta virt. eigenvalues -- 0.86408 0.86752 0.89272 0.91014 0.94431 Beta virt. eigenvalues -- 0.96085 1.02363 1.03458 1.05506 1.08161 Beta virt. eigenvalues -- 1.09042 1.10909 1.11221 1.14980 1.18486 Beta virt. eigenvalues -- 1.22717 1.27300 1.39298 1.44579 1.53664 Beta virt. eigenvalues -- 1.68630 1.79407 1.81538 1.98781 2.21895 Beta virt. eigenvalues -- 2.95307 Alpha Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.27891 -0.27540 -0.25311 -0.22243 -0.17040 1 1 C 1S -0.00464 -0.00161 -0.00429 -0.00066 0.00566 2 2S 0.01177 0.00417 0.01034 0.00160 -0.01502 3 3S 0.01532 0.00601 -0.00326 0.01712 -0.04625 4 4PX 0.01399 0.00856 0.03038 -0.01927 -0.00122 5 4PY 0.00210 -0.00368 0.00751 -0.00275 -0.00950 6 4PZ -0.03035 -0.00864 -0.02812 -0.00286 0.01926 7 5PX -0.00281 -0.00101 -0.00672 -0.01275 -0.00719 8 5PY -0.00107 -0.00351 -0.00433 -0.00075 -0.00236 9 5PZ -0.00310 -0.00044 -0.00798 0.00529 0.02535 10 2 C 1S 0.00379 0.00117 0.00541 0.00020 -0.00009 11 2S -0.00900 -0.00279 -0.01375 -0.00018 -0.00059 12 3S -0.01737 -0.00584 -0.01862 -0.00604 0.00011 13 4PX -0.00511 0.00191 -0.00602 0.00280 -0.00138 14 4PY 0.00630 -0.00465 0.00213 -0.00559 -0.00466 15 4PZ 0.03212 0.01268 0.04133 -0.00232 -0.00773 16 5PX -0.00028 0.00284 0.00617 0.00139 0.00982 17 5PY 0.00227 -0.00098 0.00508 -0.00138 0.00262 18 5PZ 0.00976 0.00618 0.01830 0.00371 0.00596 19 3 C 1S -0.00037 0.00030 0.00137 0.00010 0.00071 20 2S 0.00118 -0.00050 -0.00317 -0.00036 -0.00332 21 3S -0.00782 -0.00527 -0.02172 0.00389 0.01094 22 4PX 0.00199 -0.00097 0.00072 -0.00376 -0.00479 23 4PY -0.00316 -0.00189 -0.00391 -0.00931 0.01134 24 4PZ -0.00844 -0.00169 -0.00264 0.00344 0.00015 25 5PX -0.00140 -0.00015 0.00164 0.00342 0.01418 26 5PY -0.00160 -0.00096 -0.00349 -0.00239 0.01671 27 5PZ -0.00421 -0.00374 -0.01042 0.00523 0.00404 28 4 C 1S 0.00354 0.00048 0.00512 -0.00237 0.00265 29 2S -0.00834 -0.00149 -0.01293 0.00623 -0.00590 30 3S -0.01933 0.00148 -0.01744 0.00255 -0.03311 31 4PX -0.00245 -0.00056 -0.00347 -0.00059 -0.01138 32 4PY 0.00378 0.00944 0.01003 -0.00168 -0.00694 33 4PZ 0.03204 0.00908 0.03835 -0.02085 -0.01161 34 5PX -0.01035 0.00130 -0.00911 0.00092 0.01644 35 5PY -0.00442 0.00422 0.00188 0.00193 -0.00068 36 5PZ 0.01287 0.00649 0.01654 -0.01624 -0.03169 37 5 C 1S -0.00387 -0.00137 -0.00278 0.00765 0.00884 38 2S 0.00983 0.00282 0.00556 -0.01899 -0.02201 39 3S 0.00239 0.00606 -0.00540 -0.04608 -0.06097 40 4PX -0.00564 -0.00533 -0.03363 -0.02664 -0.04340 41 4PY -0.00900 0.00367 -0.01552 0.00578 -0.02825 42 4PZ -0.02874 -0.01021 -0.02793 0.02565 0.02696 43 5PX 0.00946 -0.00486 0.00668 -0.01630 -0.02765 44 5PY 0.00884 0.00016 0.00110 -0.00703 -0.01728 45 5PZ 0.00819 -0.00390 -0.00782 0.01527 0.01089 46 6 N 1S 0.01244 0.00488 0.02401 -0.00709 -0.00194 47 2S -0.02809 -0.01019 -0.05255 0.01524 0.00328 48 3S -0.03989 -0.02185 -0.09298 0.03298 0.01701 49 4PX -0.01323 -0.00708 -0.01952 0.00311 0.01444 50 4PY 0.01695 0.00886 0.03119 0.00499 0.00263 51 4PZ 0.09045 0.03124 0.15042 -0.03662 0.00459 52 5PX -0.00006 -0.00301 -0.01542 0.00537 -0.01274 53 5PY 0.01238 0.00520 0.02164 0.00478 -0.00717 54 5PZ 0.05402 0.01735 0.10932 -0.02716 0.00366 55 7 H 1S -0.00819 -0.00258 -0.00707 0.00299 0.00418 56 2S -0.00821 -0.00087 -0.00094 0.00190 0.00579 57 8 H 1S 0.01448 0.00454 0.01634 0.00230 -0.00063 58 2S 0.01468 0.00383 0.02523 -0.00974 0.02029 59 9 H 1S 0.00767 0.00242 0.01161 -0.00335 0.00002 60 2S 0.01072 0.00371 0.01949 -0.00535 0.00529 61 10 H 1S 0.00734 0.00408 0.01225 -0.00169 -0.00071 62 2S 0.01393 0.00072 0.01898 0.00258 0.01823 63 11 H 1S 0.01392 0.00454 0.01333 -0.01281 -0.00613 64 2S 0.01751 0.00669 0.02047 0.01360 0.03497 65 12 Ag 1S 0.00006 -0.00016 0.00062 -0.00107 0.00027 66 2S -0.04391 0.00445 0.19723 -0.10539 -0.00849 67 3S -0.00401 -0.01184 -0.01665 0.03647 -0.02741 68 4PX -0.00654 -0.00314 -0.01254 -0.02657 0.03956 69 4PY 0.00278 0.00137 0.01494 -0.00341 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-0.00294 148 8D 0 0.00964 -0.00564 -0.00252 0.00902 0.00145 149 8D+1 -0.00563 -0.01255 -0.00572 0.01003 -0.00146 150 8D-1 0.00322 0.00357 -0.00158 0.00687 -0.00110 151 8D+2 -0.00614 0.00011 0.00257 -0.00740 -0.00342 152 8D-2 0.00353 0.00102 0.00013 0.01399 -0.00048 153 16 Ag 1S 0.01082 0.00931 -0.00211 0.01339 -0.00032 154 2S 0.30452 0.14526 -0.03369 0.20687 0.00792 155 3S 0.19427 0.15699 -0.04456 0.35291 0.10925 156 4PX -0.01177 -0.02030 0.00050 -0.02410 -0.01054 157 4PY -0.00432 0.01968 -0.00928 0.06508 -0.01170 158 4PZ -0.00875 0.01583 -0.00307 0.02113 -0.00694 159 5PX 0.05348 0.04745 -0.00405 0.06906 0.01736 160 5PY -0.01287 -0.04735 0.02639 -0.16371 0.03324 161 5PZ 0.01630 -0.03782 0.00520 -0.04862 0.01978 162 6PX 0.01925 0.01606 0.02196 0.03129 0.02521 163 6PY -0.01695 -0.02886 0.03218 -0.09646 0.04041 164 6PZ -0.00604 -0.04163 0.01267 -0.01497 0.02376 165 7D 0 -0.00385 -0.01900 -0.00115 -0.01418 0.00075 166 7D+1 0.01441 -0.02425 0.00109 -0.00977 0.00504 167 7D-1 -0.01474 0.01092 -0.00397 0.02165 -0.00505 168 7D+2 0.02550 0.00293 0.00791 -0.02987 0.01498 169 7D-2 0.00070 -0.02609 0.00668 -0.03886 0.00286 170 8D 0 -0.00377 -0.00707 -0.00044 -0.00605 -0.00027 171 8D+1 0.00455 -0.00592 0.00141 -0.00484 0.00100 172 8D-1 -0.00399 0.00405 -0.00151 0.00860 -0.00181 173 8D+2 0.00853 0.00172 0.00252 -0.01051 0.00586 174 8D-2 -0.00438 -0.01118 0.00199 -0.01467 0.00046 175 17 Ag 1S 0.00083 -0.00197 0.00100 -0.01295 0.00308 176 2S 0.05868 -0.08186 0.05003 -0.29697 0.05785 177 3S -0.00113 -0.06187 0.02869 -0.17341 0.00396 178 4PX -0.02336 -0.03012 0.00172 -0.01095 -0.00821 179 4PY 0.03292 -0.01456 0.00109 -0.01067 -0.00105 180 4PZ 0.01258 -0.01334 0.00007 -0.02491 0.00831 181 5PX 0.05663 0.07021 -0.01054 0.02934 0.02841 182 5PY -0.06173 0.02724 -0.00125 0.03382 0.00060 183 5PZ -0.01724 0.02134 0.00326 0.06428 -0.03525 184 6PX 0.00652 0.01977 -0.06809 0.00831 -0.04774 185 6PY 0.00118 -0.01089 0.05934 0.07666 0.05844 186 6PZ 0.00933 0.00201 0.05584 0.03818 0.03186 187 7D 0 0.01268 -0.01002 -0.00638 0.01293 0.00300 188 7D+1 0.03498 0.02657 0.00042 0.01666 -0.00327 189 7D-1 -0.00703 -0.01914 0.00990 -0.03463 0.00623 190 7D+2 0.03080 0.03736 -0.00957 0.03513 -0.00356 191 7D-2 0.03860 0.03302 -0.00255 0.01423 0.01323 192 8D 0 0.00346 -0.00158 -0.00138 0.00359 0.00084 193 8D+1 0.00849 0.00830 -0.00121 0.00442 0.00247 194 8D-1 -0.00030 -0.00733 0.00464 -0.01342 0.00299 195 8D+2 0.00627 0.00972 -0.00280 0.01054 -0.00128 196 8D-2 0.01042 0.00910 -0.00008 0.00349 0.00255 197 18 Ag 1S -0.00306 0.00661 -0.00187 0.01149 -0.00289 198 2S -0.11900 0.13472 -0.03964 0.21907 -0.04648 199 3S -0.07524 0.13519 -0.11830 0.22190 -0.07811 200 4PX -0.00574 -0.00754 -0.00460 0.00201 -0.00005 201 4PY 0.00088 -0.01219 0.01002 -0.04027 0.00710 202 4PZ -0.00129 -0.01053 0.00557 -0.03738 0.01106 203 5PX 0.01391 0.01436 0.01892 -0.00853 -0.00380 204 5PY -0.01081 0.03370 -0.01770 0.11559 -0.02073 205 5PZ -0.00598 0.03120 -0.00886 0.10522 -0.03290 206 6PX 0.00546 0.01275 0.02569 -0.01683 0.01238 207 6PY -0.00876 0.01758 -0.01738 0.05929 -0.03438 208 6PZ -0.00663 0.01398 -0.00831 0.08518 -0.03704 209 7D 0 0.00584 0.00051 -0.00237 0.00590 -0.00098 210 7D+1 0.00937 0.01207 -0.00185 0.00372 -0.00059 211 7D-1 0.00724 0.01503 -0.00598 0.04228 -0.00716 212 7D+2 0.00098 -0.00947 0.01311 -0.02616 -0.00252 213 7D-2 0.01452 0.01476 -0.00238 0.00125 0.00458 214 8D 0 0.00202 0.00002 0.00041 0.00159 -0.00150 215 8D+1 0.00293 0.00221 -0.00023 -0.00073 0.00196 216 8D-1 -0.00052 0.00636 -0.00428 0.01484 -0.00148 217 8D+2 0.00134 -0.00429 0.00207 -0.00939 0.00030 218 8D-2 0.00405 0.00387 0.00006 0.00054 0.00090 93 V EIGENVALUES -- -0.05131 1 1 C 1S 0.00365 2 2S -0.00779 3 3S -0.03268 4 4PX 0.03490 5 4PY -0.08811 6 4PZ 0.02819 7 5PX 0.03215 8 5PY -0.07897 9 5PZ 0.03431 10 2 C 1S -0.00069 11 2S 0.00239 12 3S -0.00310 13 4PX -0.02166 14 4PY 0.04804 15 4PZ -0.02201 16 5PX -0.02467 17 5PY 0.04973 18 5PZ -0.02583 19 3 C 1S -0.00153 20 2S 0.00253 21 3S 0.02982 22 4PX -0.01111 23 4PY 0.03337 24 4PZ -0.01153 25 5PX -0.01067 26 5PY 0.03879 27 5PZ -0.00479 28 4 C 1S 0.00084 29 2S -0.00099 30 3S -0.01811 31 4PX 0.03144 32 4PY -0.09150 33 4PZ 0.00653 34 5PX 0.04894 35 5PY -0.08855 36 5PZ -0.00180 37 5 C 1S 0.00325 38 2S -0.00785 39 3S -0.02078 40 4PX -0.01172 41 4PY 0.04607 42 4PZ -0.00118 43 5PX -0.02280 44 5PY 0.05396 45 5PZ -0.00691 46 6 N 1S -0.01092 47 2S 0.02404 48 3S 0.06805 49 4PX -0.00981 50 4PY 0.02482 51 4PZ -0.04555 52 5PX -0.01074 53 5PY 0.01989 54 5PZ -0.03598 55 7 H 1S 0.00140 56 2S -0.00149 57 8 H 1S -0.00368 58 2S 0.01113 59 9 H 1S -0.00196 60 2S -0.00103 61 10 H 1S -0.00436 62 2S 0.00433 63 11 H 1S -0.00207 64 2S -0.00240 65 12 Ag 1S -0.01036 66 2S -0.19411 67 3S -0.20614 68 4PX -0.00687 69 4PY -0.00203 70 4PZ -0.02912 71 5PX 0.01183 72 5PY 0.00553 73 5PZ 0.05640 74 6PX -0.00408 75 6PY 0.01181 76 6PZ 0.05268 77 7D 0 0.01905 78 7D+1 0.01654 79 7D-1 -0.01199 80 7D+2 -0.03036 81 7D-2 0.01549 82 8D 0 0.00115 83 8D+1 0.00730 84 8D-1 -0.00421 85 8D+2 -0.00701 86 8D-2 0.00419 87 13 Ag 1S 0.01468 88 2S 0.19959 89 3S 0.39854 90 4PX 0.08220 91 4PY -0.00757 92 4PZ 0.00908 93 5PX -0.20411 94 5PY 0.01692 95 5PZ -0.02795 96 6PX -0.16902 97 6PY 0.00534 98 6PZ -0.00076 99 7D 0 -0.00761 100 7D+1 0.00434 101 7D-1 0.00458 102 7D+2 0.03612 103 7D-2 -0.00939 104 8D 0 -0.00372 105 8D+1 0.00158 106 8D-1 0.00079 107 8D+2 0.01300 108 8D-2 -0.00335 109 14 Ag 1S -0.00854 110 2S -0.15783 111 3S -0.21461 112 4PX -0.04052 113 4PY 0.01631 114 4PZ 0.01402 115 5PX 0.08972 116 5PY -0.03845 117 5PZ -0.01440 118 6PX -0.00874 119 6PY -0.00244 120 6PZ -0.02602 121 7D 0 0.05062 122 7D+1 -0.04036 123 7D-1 0.01787 124 7D+2 -0.04877 125 7D-2 0.01007 126 8D 0 0.01068 127 8D+1 -0.01269 128 8D-1 0.00477 129 8D+2 -0.01217 130 8D-2 0.00180 131 15 Ag 1S 0.01560 132 2S 0.29275 133 3S 0.33441 134 4PX -0.03220 135 4PY 0.01874 136 4PZ 0.02016 137 5PX 0.05829 138 5PY -0.04370 139 5PZ -0.05995 140 6PX -0.14362 141 6PY 0.00591 142 6PZ -0.09728 143 7D 0 -0.01490 144 7D+1 0.02890 145 7D-1 -0.00113 146 7D+2 0.04982 147 7D-2 -0.00645 148 8D 0 -0.00442 149 8D+1 0.00984 150 8D-1 0.00080 151 8D+2 0.01670 152 8D-2 -0.00121 153 16 Ag 1S -0.00944 154 2S -0.11707 155 3S -0.12086 156 4PX 0.06626 157 4PY 0.00177 158 4PZ 0.04515 159 5PX -0.18074 160 5PY 0.00851 161 5PZ -0.11263 162 6PX -0.12842 163 6PY -0.00090 164 6PZ -0.08099 165 7D 0 0.01695 166 7D+1 -0.03375 167 7D-1 0.02758 168 7D+2 -0.04685 169 7D-2 0.01780 170 8D 0 0.00582 171 8D+1 -0.01011 172 8D-1 0.00961 173 8D+2 -0.01516 174 8D-2 0.00595 175 17 Ag 1S -0.00777 176 2S -0.12840 177 3S -0.04855 178 4PX 0.03609 179 4PY -0.00933 180 4PZ 0.02202 181 5PX -0.09245 182 5PY 0.05083 183 5PZ -0.03856 184 6PX 0.02615 185 6PY -0.01755 186 6PZ -0.01612 187 7D 0 -0.02676 188 7D+1 -0.02735 189 7D-1 -0.04016 190 7D+2 0.01591 191 7D-2 -0.03834 192 8D 0 -0.00619 193 8D+1 -0.00631 194 8D-1 -0.01279 195 8D+2 0.00497 196 8D-2 -0.00959 197 18 Ag 1S 0.00504 198 2S 0.10191 199 3S 0.15202 200 4PX 0.01466 201 4PY -0.03046 202 4PZ -0.01302 203 5PX -0.04059 204 5PY 0.08765 205 5PZ 0.04339 206 6PX -0.03840 207 6PY 0.05801 208 6PZ 0.02281 209 7D 0 -0.01090 210 7D+1 -0.01019 211 7D-1 0.01448 212 7D+2 -0.01876 213 7D-2 -0.01736 214 8D 0 -0.00290 215 8D+1 -0.00320 216 8D-1 0.00437 217 8D+2 -0.00490 218 8D-2 -0.00423 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03891 2 2S -0.07624 0.19534 3 3S -0.08718 0.14820 0.14452 4 4PX 0.00604 -0.01173 0.02397 0.27373 5 4PY 0.00216 -0.00470 0.00654 0.01527 0.25691 6 4PZ -0.00136 0.00071 -0.02668 0.01559 0.01729 7 5PX 0.01745 -0.03388 -0.01007 0.05881 -0.00957 8 5PY 0.00804 -0.01781 -0.00865 -0.00864 0.07414 9 5PZ 0.00133 -0.01287 -0.02166 0.00030 -0.01073 10 2 C 1S 0.00959 -0.01924 -0.00155 0.00548 -0.00848 11 2S -0.01889 0.03452 0.01240 -0.01107 0.01692 12 3S -0.00660 0.01955 0.00888 0.00601 0.02124 13 4PX -0.00885 0.01867 0.02447 0.03218 -0.04983 14 4PY 0.00707 -0.01497 -0.00080 -0.04957 0.13119 15 4PZ 0.04736 -0.09996 -0.05433 0.04397 -0.06516 16 5PX -0.00690 0.01486 0.00044 -0.01299 -0.02885 17 5PY -0.00768 0.01213 0.00671 -0.02735 0.04495 18 5PZ -0.01979 0.02375 0.02523 0.01894 -0.00303 19 3 C 1S -0.00180 0.00304 0.00985 0.00107 0.00260 20 2S 0.00321 -0.00711 -0.01711 -0.00210 -0.00644 21 3S 0.01010 -0.01545 -0.01925 -0.01840 -0.01164 22 4PX -0.00312 0.01000 -0.02929 0.00850 0.00552 23 4PY -0.00301 0.00829 -0.00527 0.00138 0.00815 24 4PZ -0.00753 0.01799 0.03826 -0.00286 0.00509 25 5PX -0.01761 0.02552 0.01837 0.00971 0.01545 26 5PY -0.00666 0.00962 0.00619 0.00833 0.00222 27 5PZ 0.00439 -0.00623 -0.00416 0.00562 0.00187 28 4 C 1S -0.00203 0.00359 0.01363 0.00390 0.00237 29 2S 0.00374 -0.00856 -0.01980 -0.01001 -0.00578 30 3S 0.01572 -0.02969 -0.03703 -0.03498 -0.02136 31 4PX -0.00385 0.00816 0.04569 -0.01657 0.04165 32 4PY -0.00241 0.00616 0.01650 0.04135 -0.08057 33 4PZ -0.00298 0.01081 -0.01345 0.01152 0.02524 34 5PX -0.00127 0.00283 -0.00835 -0.03810 0.01040 35 5PY 0.00117 -0.00072 -0.00602 0.00228 -0.04266 36 5PZ 0.00737 -0.00844 -0.00951 -0.00725 0.00352 37 5 C 1S -0.00168 0.00365 0.01103 0.00973 0.00408 38 2S 0.00363 -0.01045 -0.01872 -0.02298 -0.01042 39 3S 0.01092 -0.01798 -0.03707 -0.06088 -0.02203 40 4PX -0.00992 0.02479 0.05887 0.03622 0.03223 41 4PY -0.00496 0.01169 0.03358 0.03827 -0.02852 42 4PZ -0.00202 0.00204 0.02874 0.01020 0.01585 43 5PX -0.00468 0.00324 0.01738 0.02177 0.01385 44 5PY -0.00202 0.00273 0.01246 0.03150 -0.01575 45 5PZ 0.00105 0.00356 0.01741 0.04044 0.02027 46 6 N 1S 0.00689 -0.01186 0.00224 -0.03260 -0.01062 47 2S -0.01203 0.02062 -0.00295 0.07280 0.02377 48 3S -0.00695 0.00720 -0.00938 0.04375 0.01653 49 4PX 0.03983 -0.08582 -0.12091 -0.14386 -0.10870 50 4PY 0.01169 -0.02507 -0.04296 -0.10544 0.11064 51 4PZ -0.02506 0.05484 0.04076 0.11525 0.00687 52 5PX 0.00067 -0.00090 0.01517 0.02863 -0.01717 53 5PY -0.00276 0.00612 0.01290 -0.00766 0.05108 54 5PZ -0.01324 0.02818 0.02546 0.02810 -0.00873 55 7 H 1S -0.00377 0.00892 0.01553 -0.00328 0.00326 56 2S -0.00764 0.01498 0.02037 -0.00592 0.00625 57 8 H 1S -0.03421 0.07300 0.04750 -0.10675 -0.06749 58 2S -0.00070 0.00547 -0.00439 -0.06661 -0.04509 59 9 H 1S 0.00663 -0.01614 -0.01934 0.01165 0.00106 60 2S 0.00862 -0.01563 -0.02320 0.00408 -0.00575 61 10 H 1S -0.00058 0.00223 0.00664 0.00001 0.00050 62 2S -0.00345 0.00594 0.01685 0.01904 0.00720 63 11 H 1S -0.00512 0.01240 0.01908 0.02330 0.00738 64 2S -0.00326 0.01426 0.01753 0.03506 0.01423 65 12 Ag 1S -0.00046 0.00085 -0.00053 -0.00083 0.00015 66 2S 0.00460 -0.01221 -0.01537 -0.01554 -0.00183 67 3S -0.00423 0.00654 0.00890 0.00416 0.00448 68 4PX 0.00016 -0.00065 -0.00107 0.00034 0.00019 69 4PY -0.00067 0.00149 0.00266 0.00298 -0.00286 70 4PZ -0.00202 0.00472 0.00224 0.00679 0.00330 71 5PX -0.00032 0.00241 0.00792 -0.00282 0.00320 72 5PY 0.00058 -0.00133 -0.00271 -0.00457 0.00128 73 5PZ 0.00063 -0.00284 -0.00149 -0.01194 -0.00560 74 6PX -0.00123 0.00600 0.00978 0.02884 0.00775 75 6PY 0.00051 -0.00012 0.00044 0.00087 0.00489 76 6PZ 0.00402 -0.00374 -0.00196 0.00244 -0.00455 77 7D 0 -0.00141 0.00454 0.00219 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0.00004 0.00161 -0.00252 203 5PX 0.02205 0.00026 0.00365 0.00011 -0.00119 204 5PY 0.00016 -0.00393 0.00107 -0.00933 0.00260 205 5PZ 0.00027 0.00512 -0.00005 -0.00349 0.00602 206 6PX -0.00431 0.00019 -0.00186 -0.00114 -0.00133 207 6PY -0.00047 0.00012 0.00033 -0.00234 0.00218 208 6PZ -0.00024 -0.00084 -0.00151 -0.00239 0.00088 209 7D 0 0.00155 0.00214 0.00033 0.00129 0.00106 210 7D+1 0.02029 0.00013 0.00228 0.00028 0.00021 211 7D-1 0.00286 0.00066 0.00010 -0.00207 0.00274 212 7D+2 -0.00250 0.00133 0.00039 0.00187 -0.00033 213 7D-2 0.01967 0.00001 0.00155 0.00119 -0.00062 214 8D 0 0.00056 -0.00012 0.00026 -0.00027 -0.00047 215 8D+1 0.00237 0.00007 0.00087 0.00015 0.00025 216 8D-1 0.00087 -0.00043 0.00004 -0.00045 0.00085 217 8D+2 -0.00061 -0.00052 0.00032 0.00044 -0.00013 218 8D-2 0.00348 -0.00001 -0.00040 0.00048 -0.00006 196 197 198 199 200 196 8D-2 0.05767 197 18 Ag 1S -0.00020 0.98804 198 2S -0.00124 -0.00716 0.25655 199 3S 0.00357 0.01284 0.12629 0.08898 200 4PX -0.00201 0.00008 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0.99838 203 5PX -0.00046 -0.00030 0.00166 204 5PY 0.00265 -0.00221 0.00043 0.00433 205 5PZ -0.00198 0.00457 0.00001 0.00183 0.00237 206 6PX -0.00032 -0.00010 0.00020 0.00018 0.00003 207 6PY -0.00156 -0.00016 -0.00016 0.00202 0.00131 208 6PZ 0.00005 -0.00136 -0.00021 0.00130 0.00102 209 7D 0 0.00027 -0.00070 0.00280 -0.00102 0.01020 210 7D+1 -0.00009 0.00042 0.00722 -0.00261 -0.00531 211 7D-1 0.00137 0.00124 -0.00059 0.02121 0.01634 212 7D+2 -0.00101 -0.00107 -0.00369 -0.02104 -0.00980 213 7D-2 0.00010 -0.00024 0.00691 -0.00157 0.00168 214 8D 0 0.00049 -0.00083 0.00087 -0.00013 0.00282 215 8D+1 -0.00008 0.00001 0.00200 -0.00072 -0.00151 216 8D-1 0.00044 -0.00003 -0.00028 0.00593 0.00454 217 8D+2 0.00013 -0.00056 -0.00104 -0.00589 -0.00285 218 8D-2 0.00005 -0.00002 0.00178 -0.00058 0.00045 206 207 208 209 210 206 6PX 0.00156 207 6PY -0.00005 0.00227 208 6PZ -0.00010 0.00105 0.00167 209 7D 0 0.00007 -0.00869 0.01425 0.74967 210 7D+1 0.01003 -0.00405 0.00122 0.00015 0.75093 211 7D-1 0.00333 0.02501 0.02260 -0.00135 -0.00026 212 7D+2 0.00242 -0.02412 -0.00783 -0.00149 0.00039 213 7D-2 0.02563 0.00034 -0.00029 0.00049 -0.00245 214 8D 0 0.00004 -0.00249 0.00410 0.21486 -0.00015 215 8D+1 0.00290 -0.00115 0.00033 -0.00025 0.21589 216 8D-1 0.00088 0.00710 0.00645 -0.00063 0.00084 217 8D+2 0.00070 -0.00687 -0.00221 -0.00044 -0.00066 218 8D-2 0.00737 0.00009 -0.00007 -0.00010 -0.00106 211 212 213 214 215 211 7D-1 0.74392 212 7D+2 0.00565 0.74710 213 7D-2 0.00081 -0.00074 0.74874 214 8D 0 -0.00029 -0.00063 -0.00007 0.06161 215 8D+1 0.00026 -0.00010 -0.00100 -0.00013 0.06209 216 8D-1 0.21129 0.00329 -0.00073 -0.00015 0.00033 217 8D+2 0.00300 0.21345 0.00013 -0.00017 -0.00025 218 8D-2 -0.00016 -0.00020 0.21476 -0.00010 -0.00038 216 217 218 216 8D-1 0.06008 217 8D+2 0.00132 0.06103 218 8D-2 -0.00031 0.00004 0.06164 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03887 2 2S -0.07616 0.19514 3 3S -0.08683 0.14740 0.14167 4 4PX 0.00592 -0.01148 0.02518 0.27321 5 4PY 0.00222 -0.00485 0.00611 0.01557 0.25645 6 4PZ -0.00150 0.00101 -0.02522 0.01508 0.01756 7 5PX 0.01739 -0.03374 -0.00930 0.05852 -0.00953 8 5PY 0.00803 -0.01779 -0.00850 -0.00865 0.07402 9 5PZ 0.00133 -0.01285 -0.02096 0.00041 -0.01067 10 2 C 1S 0.00961 -0.01927 -0.00172 0.00553 -0.00851 11 2S -0.01892 0.03458 0.01279 -0.01118 0.01698 12 3S -0.00675 0.01987 0.00990 0.00539 0.02142 13 4PX -0.00887 0.01873 0.02473 0.03208 -0.04977 14 4PY 0.00711 -0.01506 -0.00131 -0.04941 0.13112 15 4PZ 0.04741 -0.10006 -0.05495 0.04418 -0.06523 16 5PX -0.00696 0.01500 0.00087 -0.01324 -0.02871 17 5PY -0.00764 0.01202 0.00630 -0.02717 0.04490 18 5PZ -0.01970 0.02355 0.02463 0.01933 -0.00311 19 3 C 1S -0.00180 0.00305 0.00987 0.00106 0.00260 20 2S 0.00321 -0.00711 -0.01712 -0.00210 -0.00644 21 3S 0.01016 -0.01560 -0.01970 -0.01822 -0.01174 22 4PX -0.00312 0.00997 -0.02934 0.00854 0.00546 23 4PY -0.00310 0.00850 -0.00419 0.00099 0.00843 24 4PZ -0.00752 0.01796 0.03817 -0.00281 0.00503 25 5PX -0.01755 0.02539 0.01802 0.00992 0.01537 26 5PY -0.00672 0.00976 0.00693 0.00806 0.00241 27 5PZ 0.00437 -0.00617 -0.00391 0.00550 0.00185 28 4 C 1S -0.00203 0.00360 0.01365 0.00389 0.00238 29 2S 0.00375 -0.00860 -0.01993 -0.00997 -0.00580 30 3S 0.01565 -0.02954 -0.03634 -0.03532 -0.02125 31 4PX -0.00387 0.00819 0.04582 -0.01660 0.04167 32 4PY -0.00244 0.00625 0.01692 0.04123 -0.08047 33 4PZ -0.00303 0.01093 -0.01296 0.01141 0.02535 34 5PX -0.00122 0.00272 -0.00861 -0.03800 0.01038 35 5PY 0.00117 -0.00071 -0.00592 0.00229 -0.04264 36 5PZ 0.00732 -0.00833 -0.00925 -0.00734 0.00360 37 5 C 1S -0.00165 0.00358 0.01072 0.00982 0.00401 38 2S 0.00355 -0.01026 -0.01784 -0.02323 -0.01024 39 3S 0.01070 -0.01745 -0.03470 -0.06150 -0.02153 40 4PX -0.01005 0.02506 0.06043 0.03570 0.03248 41 4PY -0.00491 0.01157 0.03313 0.03839 -0.02856 42 4PZ -0.00195 0.00187 0.02801 0.01038 0.01567 43 5PX -0.00479 0.00348 0.01836 0.02141 0.01401 44 5PY -0.00198 0.00264 0.01193 0.03163 -0.01585 45 5PZ 0.00110 0.00341 0.01654 0.04071 0.02009 46 6 N 1S 0.00690 -0.01185 0.00212 -0.03254 -0.01063 47 2S -0.01203 0.02061 -0.00269 0.07266 0.02378 48 3S -0.00697 0.00723 -0.00893 0.04347 0.01654 49 4PX 0.03983 -0.08580 -0.12083 -0.14392 -0.10865 50 4PY 0.01170 -0.02509 -0.04322 -0.10534 0.11057 51 4PZ -0.02505 0.05483 0.04018 0.11556 0.00685 52 5PX 0.00075 -0.00109 0.01429 0.02879 -0.01734 53 5PY -0.00273 0.00604 0.01242 -0.00753 0.05097 54 5PZ -0.01321 0.02812 0.02465 0.02834 -0.00880 55 7 H 1S -0.00377 0.00892 0.01555 -0.00329 0.00325 56 2S -0.00762 0.01493 0.02019 -0.00585 0.00622 57 8 H 1S -0.03416 0.07290 0.04679 -0.10653 -0.06754 58 2S -0.00081 0.00575 -0.00362 -0.06696 -0.04510 59 9 H 1S 0.00663 -0.01614 -0.01934 0.01166 0.00106 60 2S 0.00860 -0.01557 -0.02308 0.00398 -0.00571 61 10 H 1S -0.00058 0.00223 0.00661 0.00003 0.00050 62 2S -0.00343 0.00588 0.01647 0.01917 0.00712 63 11 H 1S -0.00515 0.01245 0.01939 0.02323 0.00745 64 2S -0.00320 0.01410 0.01681 0.03534 0.01412 65 12 Ag 1S -0.00045 0.00083 -0.00062 -0.00078 0.00014 66 2S 0.00499 -0.01314 -0.02032 -0.01386 -0.00259 67 3S -0.00378 0.00549 0.00354 0.00621 0.00382 68 4PX -0.00014 0.00004 0.00225 -0.00068 0.00080 69 4PY -0.00061 0.00137 0.00208 0.00316 -0.00296 70 4PZ -0.00197 0.00461 0.00159 0.00696 0.00323 71 5PX 0.00027 0.00105 0.00117 -0.00057 0.00189 72 5PY 0.00049 -0.00112 -0.00173 -0.00488 0.00144 73 5PZ 0.00058 -0.00270 -0.00101 -0.01188 -0.00561 74 6PX -0.00120 0.00594 0.01027 0.02898 0.00766 75 6PY 0.00052 -0.00014 0.00033 0.00087 0.00496 76 6PZ 0.00396 -0.00359 -0.00116 0.00210 -0.00440 77 7D 0 -0.00149 0.00478 0.00243 -0.00495 0.00988 78 7D+1 -0.00432 0.01098 0.03686 0.00507 0.00905 79 7D-1 -0.00230 0.00591 0.01944 0.01396 -0.02114 80 7D+2 0.00152 -0.00320 -0.01382 -0.00006 0.00307 81 7D-2 0.00012 0.00037 -0.00226 0.00166 0.00791 82 8D 0 -0.00107 0.00246 0.00098 -0.00060 0.00248 83 8D+1 -0.00079 0.00237 0.00753 -0.00287 0.00264 84 8D-1 -0.00073 0.00191 0.00438 0.00313 -0.00640 85 8D+2 0.00044 -0.00092 -0.00349 0.00044 0.00125 86 8D-2 0.00011 0.00000 -0.00107 0.00016 0.00149 87 13 Ag 1S 0.00011 -0.00018 0.00017 0.00002 0.00000 88 2S 0.00069 -0.00144 -0.01042 0.00598 0.00316 89 3S 0.00082 -0.00060 -0.00185 0.01144 0.00306 90 4PX 0.00003 -0.00005 -0.00025 -0.00118 -0.00080 91 4PY -0.00005 0.00012 0.00004 0.00046 -0.00019 92 4PZ -0.00011 0.00020 0.00066 0.00079 -0.00016 93 5PX -0.00025 0.00080 0.00030 0.00342 0.00171 94 5PY 0.00014 -0.00030 -0.00009 -0.00100 -0.00011 95 5PZ 0.00031 -0.00032 -0.00049 -0.00142 0.00115 96 6PX 0.00067 -0.00149 -0.00146 -0.00145 -0.00118 97 6PY -0.00001 0.00003 0.00015 0.00083 0.00015 98 6PZ -0.00084 0.00217 0.00352 0.00708 0.00250 99 7D 0 0.00059 0.00033 -0.00949 0.00448 0.00139 100 7D+1 -0.00023 0.00000 -0.00038 0.00185 -0.00084 101 7D-1 -0.00019 0.00045 0.00590 0.00033 -0.00152 102 7D+2 0.00006 0.00043 -0.00550 -0.00135 -0.00154 103 7D-2 -0.00017 0.00034 0.00217 0.00193 -0.00090 104 8D 0 0.00012 0.00014 -0.00300 0.00069 0.00057 105 8D+1 -0.00012 0.00021 0.00030 0.00099 0.00005 106 8D-1 -0.00005 0.00008 0.00158 0.00004 -0.00032 107 8D+2 -0.00011 0.00037 -0.00110 0.00032 -0.00028 108 8D-2 -0.00002 0.00004 0.00052 0.00033 -0.00034 109 14 Ag 1S -0.00013 0.00008 -0.00013 0.00048 -0.00009 110 2S -0.00082 0.00197 -0.00677 0.01178 0.00354 111 3S 0.00054 0.00119 0.00243 -0.01113 0.00240 112 4PX 0.00002 -0.00015 0.00012 0.00053 0.00042 113 4PY -0.00007 0.00008 0.00133 0.00012 -0.00062 114 4PZ -0.00002 -0.00008 0.00043 -0.00080 -0.00017 115 5PX -0.00020 0.00074 0.00225 0.00086 0.00042 116 5PY 0.00014 -0.00032 -0.00167 -0.00153 0.00079 117 5PZ -0.00008 0.00072 0.00066 -0.00143 -0.00023 118 6PX -0.00033 -0.00164 -0.00367 -0.01242 -0.00145 119 6PY 0.00020 0.00012 0.00053 0.00049 -0.00133 120 6PZ 0.00114 -0.00143 -0.00103 -0.00351 -0.00142 121 7D 0 -0.00040 0.00045 0.00283 0.00075 0.00231 122 7D+1 -0.00039 0.00110 0.00910 -0.00022 0.00103 123 7D-1 -0.00035 0.00109 0.00406 0.00207 -0.00217 124 7D+2 0.00015 -0.00041 -0.00056 -0.00126 0.00003 125 7D-2 -0.00008 -0.00001 0.00231 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0.26121 0.26117 0.00004 58 2S 0.23061 0.11537 0.11524 0.00013 59 9 H 1S 0.51896 0.25948 0.25948 0.00000 60 2S 0.24118 0.12060 0.12058 0.00001 61 10 H 1S 0.51655 0.25828 0.25827 0.00000 62 2S 0.23293 0.11649 0.11644 0.00006 63 11 H 1S 0.51372 0.25681 0.25690 -0.00009 64 2S 0.20926 0.10488 0.10438 0.00051 65 12 Ag 1S 1.98532 0.99265 0.99267 -0.00002 66 2S 0.57344 0.28659 0.28685 -0.00027 67 3S 0.02249 0.00019 0.02231 -0.02212 68 4PX 1.99829 0.99923 0.99905 0.00018 69 4PY 1.99801 0.99900 0.99900 0.00000 70 4PZ 1.99947 0.99973 0.99974 -0.00001 71 5PX 0.14892 0.10666 0.04226 0.06440 72 5PY 0.03223 0.01676 0.01546 0.00130 73 5PZ 0.15131 0.07427 0.07704 -0.00277 74 6PX 0.03215 0.01303 0.01912 -0.00609 75 6PY 0.00596 0.00304 0.00291 0.00013 76 6PZ -0.03800 -0.02070 -0.01729 -0.00341 77 7D 0 1.65073 0.82456 0.82616 -0.00160 78 7D+1 1.67820 0.84308 0.83512 0.00797 79 7D-1 1.68604 0.84308 0.84296 0.00012 80 7D+2 1.68794 0.84346 0.84447 -0.00101 81 7D-2 1.69326 0.84624 0.84702 -0.00077 82 8D 0 0.28964 0.14498 0.14465 0.00033 83 8D+1 0.29504 0.14651 0.14853 -0.00202 84 8D-1 0.29442 0.14717 0.14726 -0.00009 85 8D+2 0.29431 0.14744 0.14686 0.00058 86 8D-2 0.29769 0.14915 0.14853 0.00062 87 13 Ag 1S 1.98864 0.99431 0.99433 -0.00002 88 2S 0.76340 0.51753 0.24588 0.27165 89 3S 0.35609 0.28271 0.07338 0.20933 90 4PX 1.99777 0.99879 0.99898 -0.00020 91 4PY 1.99777 0.99881 0.99895 -0.00014 92 4PZ 1.99766 0.99876 0.99889 -0.00013 93 5PX 0.07375 0.04336 0.03039 0.01297 94 5PY 0.01347 0.00709 0.00638 0.00072 95 5PZ 0.01772 0.00960 0.00812 0.00148 96 6PX 0.00017 0.00304 -0.00287 0.00591 97 6PY -0.00072 -0.00036 -0.00035 -0.00001 98 6PZ -0.00165 -0.00101 -0.00064 -0.00037 99 7D 0 1.68629 0.84149 0.84479 -0.00330 100 7D+1 1.66731 0.83182 0.83548 -0.00366 101 7D-1 1.69021 0.84313 0.84708 -0.00395 102 7D+2 1.68249 0.83946 0.84303 -0.00357 103 7D-2 1.68401 0.84002 0.84399 -0.00398 104 8D 0 0.30510 0.15450 0.15060 0.00390 105 8D+1 0.30152 0.15286 0.14866 0.00420 106 8D-1 0.30520 0.15458 0.15062 0.00395 107 8D+2 0.30015 0.15199 0.14816 0.00382 108 8D-2 0.30510 0.15459 0.15052 0.00407 109 14 Ag 1S 1.98659 0.99329 0.99330 -0.00001 110 2S 0.72162 0.37517 0.34645 0.02872 111 3S 0.09340 0.04158 0.05182 -0.01024 112 4PX 1.99806 0.99912 0.99894 0.00018 113 4PY 1.99790 0.99894 0.99896 -0.00002 114 4PZ 1.99761 0.99881 0.99880 0.00001 115 5PX 0.16352 0.11715 0.04637 0.07077 116 5PY 0.02454 0.01284 0.01170 0.00114 117 5PZ 0.03931 0.02085 0.01846 0.00239 118 6PX -0.01111 -0.01439 0.00328 -0.01768 119 6PY -0.00038 -0.00077 0.00039 -0.00116 120 6PZ -0.00579 -0.00326 -0.00254 -0.00072 121 7D 0 1.66831 0.83444 0.83387 0.00057 122 7D+1 1.67403 0.83836 0.83567 0.00269 123 7D-1 1.68817 0.84375 0.84442 -0.00067 124 7D+2 1.68236 0.84072 0.84164 -0.00091 125 7D-2 1.68983 0.84442 0.84542 -0.00100 126 8D 0 0.29966 0.15003 0.14963 0.00039 127 8D+1 0.29782 0.14886 0.14896 -0.00010 128 8D-1 0.30058 0.15056 0.15002 0.00054 129 8D+2 0.29700 0.14898 0.14801 0.00097 130 8D-2 0.29984 0.15047 0.14937 0.00111 131 15 Ag 1S 1.98627 0.99312 0.99314 -0.00002 132 2S 0.75228 0.39181 0.36047 0.03133 133 3S 0.05040 0.01543 0.03497 -0.01955 134 4PX 1.99837 0.99927 0.99910 0.00018 135 4PY 1.99794 0.99896 0.99898 -0.00002 136 4PZ 1.99799 0.99900 0.99899 0.00002 137 5PX 0.19837 0.12941 0.06896 0.06045 138 5PY 0.04500 0.02431 0.02069 0.00362 139 5PZ 0.06352 0.03608 0.02744 0.00865 140 6PX 0.08029 0.03211 0.04818 -0.01607 141 6PY -0.00354 -0.00423 0.00069 -0.00492 142 6PZ 0.01062 0.00640 0.00422 0.00217 143 7D 0 1.68291 0.84137 0.84154 -0.00017 144 7D+1 1.66415 0.83088 0.83327 -0.00239 145 7D-1 1.68874 0.84399 0.84476 -0.00077 146 7D+2 1.67667 0.83756 0.83911 -0.00155 147 7D-2 1.67467 0.83641 0.83826 -0.00184 148 8D 0 0.30096 0.15083 0.15013 0.00071 149 8D+1 0.29901 0.15004 0.14897 0.00108 150 8D-1 0.29738 0.14906 0.14832 0.00075 151 8D+2 0.29870 0.15001 0.14869 0.00131 152 8D-2 0.30045 0.15100 0.14945 0.00155 153 16 Ag 1S 1.98798 0.99398 0.99400 -0.00002 154 2S 0.76420 0.46062 0.30358 0.15704 155 3S 0.27689 0.19527 0.08162 0.11365 156 4PX 1.99762 0.99875 0.99887 -0.00012 157 4PY 1.99771 0.99881 0.99889 -0.00008 158 4PZ 1.99775 0.99883 0.99891 -0.00008 159 5PX 0.04243 0.02279 0.01964 0.00315 160 5PY 0.03620 0.01884 0.01736 0.00148 161 5PZ 0.02510 0.01326 0.01184 0.00141 162 6PX 0.00342 0.00373 -0.00031 0.00405 163 6PY 0.00245 0.00211 0.00034 0.00177 164 6PZ -0.00025 -0.00066 0.00042 -0.00108 165 7D 0 1.68783 0.84267 0.84516 -0.00250 166 7D+1 1.68382 0.84083 0.84299 -0.00216 167 7D-1 1.68372 0.84074 0.84298 -0.00224 168 7D+2 1.67387 0.83599 0.83787 -0.00188 169 7D-2 1.68069 0.83900 0.84169 -0.00269 170 8D 0 0.30282 0.15259 0.15023 0.00237 171 8D+1 0.30338 0.15286 0.15052 0.00234 172 8D-1 0.30178 0.15204 0.14974 0.00230 173 8D+2 0.30191 0.15211 0.14980 0.00230 174 8D-2 0.30347 0.15293 0.15054 0.00239 175 17 Ag 1S 1.98627 0.99313 0.99314 -0.00001 176 2S 0.73535 0.36771 0.36764 0.00007 177 3S 0.13001 0.05952 0.07048 -0.01096 178 4PX 1.99786 0.99894 0.99892 0.00002 179 4PY 1.99813 0.99909 0.99904 0.00005 180 4PZ 1.99803 0.99901 0.99902 0.00000 181 5PX 0.04028 0.02567 0.01461 0.01106 182 5PY 0.15616 0.08553 0.07063 0.01490 183 5PZ 0.09336 0.04644 0.04693 -0.00049 184 6PX 0.00460 0.00380 0.00081 0.00299 185 6PY 0.00877 -0.00037 0.00914 -0.00950 186 6PZ 0.01535 0.00617 0.00917 -0.00300 187 7D 0 1.68504 0.84249 0.84255 -0.00005 188 7D+1 1.68279 0.84183 0.84096 0.00086 189 7D-1 1.67196 0.83588 0.83608 -0.00020 190 7D+2 1.67660 0.83859 0.83801 0.00058 191 7D-2 1.67704 0.83890 0.83814 0.00076 192 8D 0 0.30153 0.15078 0.15074 0.00004 193 8D+1 0.29953 0.14970 0.14983 -0.00014 194 8D-1 0.29959 0.14986 0.14973 0.00013 195 8D+2 0.30287 0.15143 0.15144 -0.00001 196 8D-2 0.29975 0.14986 0.14989 -0.00003 197 18 Ag 1S 1.98790 0.99395 0.99395 0.00000 198 2S 0.84429 0.43051 0.41378 0.01673 199 3S 0.38585 0.19930 0.18654 0.01276 200 4PX 1.99767 0.99883 0.99884 -0.00001 201 4PY 1.99746 0.99873 0.99874 -0.00001 202 4PZ 1.99757 0.99878 0.99879 -0.00001 203 5PX 0.01179 0.00626 0.00553 0.00073 204 5PY 0.02312 0.01149 0.01163 -0.00014 205 5PZ 0.01268 0.00636 0.00631 0.00005 206 6PX 0.00105 0.00068 0.00037 0.00031 207 6PY 0.00411 0.00245 0.00166 0.00079 208 6PZ 0.00198 0.00087 0.00111 -0.00024 209 7D 0 1.68311 0.84144 0.84167 -0.00023 210 7D+1 1.68589 0.84284 0.84305 -0.00021 211 7D-1 1.67180 0.83576 0.83604 -0.00029 212 7D+2 1.67832 0.83900 0.83931 -0.00031 213 7D-2 1.68120 0.84055 0.84065 -0.00009 214 8D 0 0.30881 0.15453 0.15428 0.00025 215 8D+1 0.30915 0.15470 0.15445 0.00025 216 8D-1 0.30583 0.15304 0.15279 0.00025 217 8D+2 0.30746 0.15386 0.15360 0.00026 218 8D-2 0.30917 0.15470 0.15447 0.00023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242773 0.462749 -0.070599 -0.021515 -0.183047 0.432461 2 C 0.462749 5.068436 0.519320 -0.051737 -0.021643 -0.048653 3 C -0.070599 0.519320 5.016228 0.513820 -0.067458 -0.033456 4 C -0.021515 -0.051737 0.513820 5.054822 0.455773 -0.044628 5 C -0.183047 -0.021643 -0.067458 0.455773 5.287392 0.409275 6 N 0.432461 -0.048653 -0.033456 -0.044628 0.409275 6.453208 7 H 0.003999 -0.026363 0.326232 -0.024008 0.004381 -0.000163 8 H 0.329254 -0.041358 0.004777 -0.000765 0.004991 -0.024505 9 H -0.018323 0.317203 -0.017844 0.003538 0.000679 0.003485 10 H 0.000676 0.003882 -0.023039 0.319392 -0.018927 0.003527 11 H 0.004011 -0.000671 0.005198 -0.034233 0.319593 -0.024399 12 Ag -0.006690 -0.001225 -0.003842 0.001414 -0.016130 0.092905 13 Ag -0.001842 0.001227 -0.000202 0.000453 -0.002753 0.003715 14 Ag 0.000333 -0.000106 -0.000113 -0.000239 0.000704 -0.005398 15 Ag -0.003222 0.000516 0.000372 0.000792 0.005627 0.005004 16 Ag 0.000040 0.000033 -0.000038 -0.000026 -0.000249 0.000346 17 Ag 0.000224 -0.000317 -0.000123 -0.000558 -0.012783 -0.002050 18 Ag -0.000483 0.000284 0.000418 0.003743 -0.017664 0.000524 7 8 9 10 11 12 1 C 0.003999 0.329254 -0.018323 0.000676 0.004011 -0.006690 2 C -0.026363 -0.041358 0.317203 0.003882 -0.000671 -0.001225 3 C 0.326232 0.004777 -0.017844 -0.023039 0.005198 -0.003842 4 C -0.024008 -0.000765 0.003538 0.319392 -0.034233 0.001414 5 C 0.004381 0.004991 0.000679 -0.018927 0.319593 -0.016130 6 N -0.000163 -0.024505 0.003485 0.003527 -0.024399 0.092905 7 H 0.471783 -0.000068 -0.001574 -0.001666 -0.000056 0.000747 8 H -0.000068 0.472173 0.001087 0.000002 -0.000093 0.011182 9 H -0.001574 0.001087 0.470417 -0.000085 0.000002 0.001745 10 H -0.001666 0.000002 -0.000085 0.458459 0.000606 -0.000187 11 H -0.000056 -0.000093 0.000002 0.000606 0.425995 0.003565 12 Ag 0.000747 0.011182 0.001745 -0.000187 0.003565 18.459449 13 Ag 0.000010 -0.003311 -0.000284 0.000021 0.000273 0.063882 14 Ag 0.000010 -0.000791 0.000015 0.000011 0.000231 0.084292 15 Ag -0.000087 0.000284 0.000125 0.000011 -0.003642 0.051120 16 Ag 0.000005 -0.000025 -0.000001 0.000097 0.000010 0.011236 17 Ag -0.000081 0.000093 0.000009 0.002455 0.012644 0.019294 18 Ag 0.000088 0.000050 -0.000056 0.004243 0.013946 0.004103 13 14 15 16 17 18 1 C -0.001842 0.000333 -0.003222 0.000040 0.000224 -0.000483 2 C 0.001227 -0.000106 0.000516 0.000033 -0.000317 0.000284 3 C -0.000202 -0.000113 0.000372 -0.000038 -0.000123 0.000418 4 C 0.000453 -0.000239 0.000792 -0.000026 -0.000558 0.003743 5 C -0.002753 0.000704 0.005627 -0.000249 -0.012783 -0.017664 6 N 0.003715 -0.005398 0.005004 0.000346 -0.002050 0.000524 7 H 0.000010 0.000010 -0.000087 0.000005 -0.000081 0.000088 8 H -0.003311 -0.000791 0.000284 -0.000025 0.000093 0.000050 9 H -0.000284 0.000015 0.000125 -0.000001 0.000009 -0.000056 10 H 0.000021 0.000011 0.000011 0.000097 0.002455 0.004243 11 H 0.000273 0.000231 -0.003642 0.000010 0.012644 0.013946 12 Ag 0.063882 0.084292 0.051120 0.011236 0.019294 0.004103 13 Ag 18.967065 0.072123 0.032396 0.001915 -0.003389 0.000149 14 Ag 0.072123 18.628500 0.113988 -0.001785 0.011088 0.000005 15 Ag 0.032396 0.113988 18.699678 0.118198 0.027064 0.012939 16 Ag 0.001915 -0.001785 0.118198 18.832916 0.095062 -0.002953 17 Ag -0.003389 0.011088 0.027064 0.095062 18.683569 0.228676 18 Ag 0.000149 0.000005 0.012939 -0.002953 0.228676 18.958198 Mulliken atomic charges: 1 1 C -0.170798 2 C -0.181578 3 C -0.169652 4 C -0.176037 5 C -0.147763 6 N -0.221199 7 H 0.246810 8 H 0.247022 9 H 0.239861 10 H 0.250520 11 H 0.277019 12 Ag 0.223140 13 Ag -0.131448 14 Ag 0.097131 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076224 2 C 0.058283 3 C 0.077158 4 C 0.074484 5 C 0.129256 6 N -0.221199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.223140 13 Ag -0.131448 14 Ag 0.097131 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006700 -0.001190 0.000034 -0.000009 -0.000012 -0.000918 2 C -0.001190 0.000490 -0.000396 0.000035 0.000012 0.000103 3 C 0.000034 -0.000396 0.001971 0.000089 -0.000062 0.000053 4 C -0.000009 0.000035 0.000089 -0.001089 -0.000283 0.000126 5 C -0.000012 0.000012 -0.000062 -0.000283 0.008737 -0.000890 6 N -0.000918 0.000103 0.000053 0.000126 -0.000890 -0.004213 7 H -0.000006 -0.000009 -0.000005 -0.000023 0.000009 0.000000 8 H -0.000743 0.000090 -0.000023 -0.000001 0.000028 0.000212 9 H -0.000031 0.000059 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000004 -0.000007 0.000001 0.000056 -0.000108 0.000003 11 H 0.000000 -0.000011 0.000001 0.000048 -0.001064 0.000139 12 Ag -0.000031 -0.000017 0.000046 0.000136 -0.004186 0.003607 13 Ag -0.003000 0.000235 -0.000032 -0.000043 0.000653 0.000032 14 Ag 0.000433 -0.000045 0.000012 0.000020 -0.000353 0.000303 15 Ag -0.000259 0.000087 -0.000043 0.000000 0.000371 -0.000423 16 Ag 0.000014 -0.000001 -0.000005 -0.000013 0.000246 -0.000016 17 Ag 0.000095 -0.000018 -0.000010 0.000078 -0.000865 0.000144 18 Ag -0.000001 -0.000023 0.000003 0.000065 -0.001549 0.000090 7 8 9 10 11 12 1 C -0.000006 -0.000743 -0.000031 -0.000004 0.000000 -0.000031 2 C -0.000009 0.000090 0.000059 -0.000007 -0.000011 -0.000017 3 C -0.000005 -0.000023 -0.000005 0.000001 0.000001 0.000046 4 C -0.000023 -0.000001 -0.000001 0.000056 0.000048 0.000136 5 C 0.000009 0.000028 -0.000002 -0.000108 -0.001064 -0.004186 6 N 0.000000 0.000212 -0.000004 0.000003 0.000139 0.003607 7 H -0.000070 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000173 -0.000003 0.000000 -0.000001 -0.000255 9 H 0.000000 -0.000003 0.000001 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000015 0.000014 0.000028 11 H 0.000000 -0.000001 0.000000 0.000014 -0.000114 0.000607 12 Ag -0.000001 -0.000255 -0.000020 0.000028 0.000607 0.029178 13 Ag 0.000000 0.001122 0.000019 0.000002 -0.000045 -0.023286 14 Ag 0.000000 -0.000140 -0.000002 0.000000 0.000035 0.009294 15 Ag -0.000001 0.000079 0.000004 -0.000019 -0.000016 0.020972 16 Ag 0.000000 -0.000002 0.000000 -0.000002 -0.000075 -0.006517 17 Ag -0.000001 -0.000020 -0.000001 -0.000026 0.000256 0.003096 18 Ag 0.000004 -0.000003 0.000000 0.000106 0.000641 0.002806 13 14 15 16 17 18 1 C -0.003000 0.000433 -0.000259 0.000014 0.000095 -0.000001 2 C 0.000235 -0.000045 0.000087 -0.000001 -0.000018 -0.000023 3 C -0.000032 0.000012 -0.000043 -0.000005 -0.000010 0.000003 4 C -0.000043 0.000020 0.000000 -0.000013 0.000078 0.000065 5 C 0.000653 -0.000353 0.000371 0.000246 -0.000865 -0.001549 6 N 0.000032 0.000303 -0.000423 -0.000016 0.000144 0.000090 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000004 8 H 0.001122 -0.000140 0.000079 -0.000002 -0.000020 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000019 -0.000002 -0.000026 0.000106 11 H -0.000045 0.000035 -0.000016 -0.000075 0.000256 0.000641 12 Ag -0.023286 0.009294 0.020972 -0.006517 0.003096 0.002806 13 Ag 0.586773 -0.054352 -0.004082 0.000902 -0.002008 -0.000221 14 Ag -0.054352 0.076528 0.048404 -0.006550 0.002984 0.000396 15 Ag -0.004082 0.048404 0.024686 -0.019247 -0.005692 -0.000316 16 Ag 0.000902 -0.006550 -0.019247 0.308266 0.008693 -0.004291 17 Ag -0.002008 0.002984 -0.005692 0.008693 0.001001 -0.000635 18 Ag -0.000221 0.000396 -0.000316 -0.004291 -0.000635 0.033991 Mulliken atomic spin densities: 1 1 C 0.001073 2 C -0.000607 3 C 0.001628 4 C -0.000810 5 C 0.000681 6 N -0.001652 7 H -0.000101 8 H 0.000168 9 H 0.000012 10 H 0.000061 11 H 0.000413 12 Ag 0.035458 13 Ag 0.502668 14 Ag 0.076967 15 Ag 0.064504 16 Ag 0.281403 17 Ag 0.007070 18 Ag 0.031064 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 22173.9269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3807 Y= -1.6581 Z= 2.9456 Tot= 6.3543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -215.9156 YY= -180.9394 ZZ= -165.7879 XY= -13.4247 XZ= 9.6191 YZ= 7.7193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3680 YY= 6.6082 ZZ= 21.7597 XY= -13.4247 XZ= 9.6191 YZ= 7.7193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2418.0916 YYY= -134.1879 ZZZ= 1336.6933 XYY= -738.9151 XXY= -158.4205 XXZ= 519.4213 XZZ= -694.8922 YZZ= -53.7656 YYZ= 477.9145 XYZ= 41.9663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26229.7495 YYYY= -1942.0272 ZZZZ=-11759.1058 XXXY= -1652.0921 XXXZ= 5721.5968 YYYX= -755.9520 YYYZ= -507.7984 ZZZX= 5272.5474 ZZZY= -403.9990 XXYY= -4541.0665 XXZZ= -6175.8346 YYZZ= -2418.2589 XXYZ= 101.8064 YYXZ= 1877.8748 ZZXY= -309.7833 N-N= 1.763648309073D+03 E-N=-6.296367228291D+03 KE= 6.246181885798D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27891 3.49655 84 O -0.27540 3.44560 85 O -0.25311 0.96560 86 O -0.22243 0.59081 87 O -0.17040 0.50700 88 O -0.15792 0.50322 89 V -0.08891 0.60069 90 V -0.07656 1.47111 91 V -0.06762 0.52405 92 V -0.05863 0.51150 93 V -0.05426 1.35007 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27863 3.49713 84 O -0.27499 3.45878 85 O -0.24687 0.86446 86 O -0.21560 0.59338 87 O -0.16510 0.47351 88 V -0.12091 0.51829 89 V -0.08547 0.59700 90 V -0.07625 1.48900 91 V -0.06372 0.50372 92 V -0.05429 1.31885 93 V -0.05131 0.50190 Total kinetic energy from orbitals= 6.246181885798D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00176 1.98146 0.70703 0.66094 2 C(13) 0.00019 0.21524 0.07680 0.07180 3 C(13) 0.00024 0.26517 0.09462 0.08845 4 C(13) -0.00022 -0.24547 -0.08759 -0.08188 5 C(13) 0.00292 3.28463 1.17204 1.09563 6 N(14) -0.00351 -1.13460 -0.40485 -0.37846 7 H(1) -0.00002 -0.11145 -0.03977 -0.03718 8 H(1) 0.00006 0.26325 0.09393 0.08781 9 H(1) 0.00000 -0.00463 -0.00165 -0.00154 10 H(1) 0.00000 0.01198 0.00428 0.00400 11 H(1) -0.00005 -0.24467 -0.08730 -0.08161 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00917 -0.00327 -0.00306 14 Ag(107 0.00000 -0.00053 -0.00019 -0.00018 15 Ag(107 0.00000 -0.00046 -0.00017 -0.00015 16 Ag(107 0.00003 -0.00529 -0.00189 -0.00176 17 Ag(107 0.00000 0.00001 0.00000 0.00000 18 Ag(107 0.00000 -0.00032 -0.00011 -0.00011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000416 -0.001151 0.001567 2 Atom -0.000136 -0.000933 0.001069 3 Atom -0.000905 0.001103 -0.000198 4 Atom -0.000105 -0.001021 0.001126 5 Atom 0.001401 -0.001283 -0.000118 6 Atom 0.002428 -0.001051 -0.001376 7 Atom -0.000242 -0.000263 0.000505 8 Atom -0.000745 -0.001321 0.002066 9 Atom -0.000202 -0.000431 0.000632 10 Atom -0.000165 -0.000336 0.000501 11 Atom -0.000003 -0.000847 0.000850 12 Atom 0.011012 -0.010768 -0.000244 13 Atom -0.015531 0.002615 0.012916 14 Atom 0.004062 -0.011573 0.007511 15 Atom 0.004332 -0.008660 0.004329 16 Atom -0.007930 0.006591 0.001339 17 Atom -0.000298 0.004438 -0.004140 18 Atom -0.000474 -0.000381 0.000855 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001000 0.001636 -0.000702 2 Atom 0.000211 -0.000396 0.000565 3 Atom -0.000547 0.000031 -0.000301 4 Atom 0.000453 -0.000069 0.000684 5 Atom -0.001809 -0.001671 0.001004 6 Atom 0.000939 0.000578 -0.000250 7 Atom -0.000039 -0.000104 0.000130 8 Atom 0.000289 0.000158 -0.000115 9 Atom -0.000007 -0.000212 0.000020 10 Atom 0.000048 -0.000075 0.000247 11 Atom 0.000746 -0.000330 0.000644 12 Atom -0.005348 -0.008521 0.003727 13 Atom 0.002726 -0.001453 0.001631 14 Atom 0.001423 0.018354 0.001231 15 Atom -0.001657 0.004098 0.001037 16 Atom 0.000319 -0.003302 0.005080 17 Atom -0.006443 -0.001992 0.003515 18 Atom 0.002329 0.001932 0.001792 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.256 -0.091 -0.086 0.6686 0.7244 -0.1682 1 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 -0.5486 0.6331 0.5461 Bcc 0.0028 0.376 0.134 0.125 0.5020 -0.2728 0.8207 Baa -0.0012 -0.158 -0.056 -0.053 -0.2928 0.9137 -0.2817 2 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9281 0.3425 0.1461 Bcc 0.0013 0.174 0.062 0.058 -0.2300 0.2186 0.9483 Baa -0.0010 -0.140 -0.050 -0.047 0.9659 0.2532 0.0542 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 -0.1012 0.1765 0.9791 Bcc 0.0013 0.175 0.062 0.058 -0.2383 0.9512 -0.1961 Baa -0.0014 -0.185 -0.066 -0.062 -0.3352 0.9065 -0.2566 4 C(13) Bbb 0.0001 0.007 0.003 0.002 0.9411 0.3092 -0.1372 Bcc 0.0013 0.178 0.064 0.059 0.0450 0.2875 0.9567 Baa -0.0022 -0.297 -0.106 -0.099 0.4019 0.9085 -0.1149 5 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 0.4871 -0.1058 0.8669 Bcc 0.0034 0.455 0.162 0.152 0.7754 -0.4043 -0.4851 Baa -0.0018 -0.068 -0.024 -0.023 -0.2398 0.5954 0.7668 6 N(14) Bbb -0.0010 -0.038 -0.013 -0.013 -0.1052 0.7693 -0.6302 Bcc 0.0027 0.105 0.038 0.035 0.9651 0.2318 0.1218 Baa -0.0003 -0.158 -0.056 -0.053 0.4803 0.8735 -0.0791 7 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 0.8662 -0.4582 0.1993 Bcc 0.0005 0.289 0.103 0.096 -0.1379 0.1642 0.9767 Baa -0.0014 -0.773 -0.276 -0.258 -0.3884 0.9203 0.0476 8 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.9200 0.3902 -0.0374 Bcc 0.0021 1.109 0.396 0.370 0.0530 -0.0292 0.9982 Baa -0.0004 -0.230 -0.082 -0.077 0.0190 0.9997 -0.0146 9 H(1) Bbb -0.0003 -0.135 -0.048 -0.045 0.9722 -0.0151 0.2337 Bcc 0.0007 0.365 0.130 0.122 -0.2334 0.0187 0.9722 Baa -0.0004 -0.225 -0.080 -0.075 -0.2545 0.9288 -0.2692 10 H(1) Bbb -0.0002 -0.081 -0.029 -0.027 0.9636 0.2670 0.0104 Bcc 0.0006 0.306 0.109 0.102 -0.0815 0.2568 0.9630 Baa -0.0015 -0.802 -0.286 -0.268 -0.4763 0.8288 -0.2937 11 H(1) Bbb 0.0004 0.229 0.082 0.076 0.8739 0.4830 -0.0542 Bcc 0.0011 0.573 0.204 0.191 -0.0969 0.2825 0.9544 Baa -0.0123 0.268 0.096 0.089 0.1522 0.9696 -0.1915 12 Ag(107 Bbb -0.0048 0.103 0.037 0.034 0.4974 0.0923 0.8626 Bcc 0.0171 -0.371 -0.132 -0.124 0.8541 -0.2265 -0.4682 Baa -0.0160 0.348 0.124 0.116 0.9871 -0.1494 0.0580 13 Ag(107 Bbb 0.0028 -0.061 -0.022 -0.020 0.1560 0.9784 -0.1356 Bcc 0.0132 -0.287 -0.102 -0.096 -0.0365 0.1429 0.9891 Baa -0.0127 0.275 0.098 0.092 0.7298 -0.2119 -0.6500 14 Ag(107 Bbb -0.0116 0.252 0.090 0.084 0.1226 0.9759 -0.1805 Bcc 0.0243 -0.528 -0.188 -0.176 0.6725 0.0520 0.7382 Baa -0.0091 0.197 0.070 0.066 0.1593 0.9793 -0.1246 15 Ag(107 Bbb 0.0006 -0.014 -0.005 -0.005 -0.6846 0.2005 0.7008 Bcc 0.0084 -0.183 -0.065 -0.061 0.7113 -0.0263 0.7024 Baa -0.0092 0.200 0.071 0.067 0.9264 -0.1319 0.3527 16 Ag(107 Bbb -0.0006 0.012 0.004 0.004 -0.3669 -0.5271 0.7665 Bcc 0.0098 -0.213 -0.076 -0.071 -0.0848 0.8395 0.5367 Baa -0.0055 0.119 0.042 0.040 -0.2522 -0.4649 0.8487 17 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.7996 0.3937 0.4534 Bcc 0.0101 -0.219 -0.078 -0.073 -0.5449 0.7930 0.2725 Baa -0.0028 0.060 0.021 0.020 0.7356 -0.6748 -0.0586 18 Ag(107 Bbb -0.0013 0.028 0.010 0.009 -0.3963 -0.4990 0.7707 Bcc 0.0041 -0.088 -0.031 -0.029 0.5493 0.5437 0.6345 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 11:31:34 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 11:32:10 2008, MaxMem= 62914560 cpu: 34.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 11:32:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 11:36:30 2008, MaxMem= 62914560 cpu: 257.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11692492D+00-6.52336281D-01 1.15888711D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000885 0.000001049 -0.000002094 2 6 -0.000001444 -0.000001692 -0.000001727 3 6 -0.000001055 -0.000004484 0.000000243 4 6 -0.000000219 -0.000004623 0.000001702 5 6 0.000000228 -0.000001884 0.000001272 6 7 -0.000000100 0.000000931 -0.000000579 7 1 -0.000001467 -0.000006654 0.000000553 8 1 -0.000001120 0.000003283 -0.000003504 9 1 -0.000002063 -0.000001489 -0.000002893 10 1 0.000000026 -0.000006777 0.000003220 11 1 0.000000854 -0.000001838 0.000002372 12 47 0.000000676 0.000005308 -0.000001271 13 47 0.000001712 0.000011939 -0.000002555 14 47 0.000001431 0.000010363 -0.000002348 15 47 0.000000415 0.000004057 -0.000001215 16 47 -0.000001051 -0.000000372 -0.000001648 17 47 0.000001140 -0.000001975 0.000002934 18 47 0.000002924 -0.000005143 0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011939 RMS 0.000003451 Leave Link 716 at Sun May 18 11:36:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00254 0.01565 0.01988 0.02002 0.02014 Eigenvalues --- 0.02019 0.02063 0.02106 0.02119 0.02173 Eigenvalues --- 0.06569 0.06942 0.06975 0.07910 0.07952 Eigenvalues --- 0.08709 0.09252 0.09767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23498 0.23871 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.35179 0.35214 0.35339 Eigenvalues --- 0.35348 0.35373 0.41078 0.41947 0.44541 Eigenvalues --- 0.45024 0.50532 0.518761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13282 0.00000 0.00000 0.00000 0.00000 1.13282 A22 2.22246 0.00000 0.00000 0.00000 0.00000 2.22246 A23 2.66808 0.00000 0.00000 0.00000 0.00000 2.66808 A24 1.10217 0.00000 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54215 0.00000 0.00000 -0.00001 -0.00001 0.54214 D26 -1.66415 0.00000 0.00000 0.00000 0.00000 -1.66416 D27 -2.60510 0.00000 0.00000 -0.00001 -0.00001 -2.60511 D28 1.47178 0.00000 0.00000 0.00000 0.00000 1.47178 D29 -0.89267 0.00000 0.00000 0.00000 0.00000 -0.89267 D30 2.72042 0.00000 0.00000 0.00002 0.00002 2.72045 D31 2.70394 0.00000 0.00000 0.00002 0.00002 2.70395 D32 2.78732 0.00000 0.00000 0.00004 0.00004 2.78736 D33 3.06811 0.00000 0.00000 -0.00001 -0.00001 3.06810 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.292119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 11:36:34 2008, MaxMem= 62914560 cpu: 3.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014923 0.015306 -0.288175 2 6 0 0.798487 0.236971 1.080168 3 6 0 1.809853 0.859711 1.837659 4 6 0 3.003237 1.237511 1.196757 5 6 0 3.151110 0.982359 -0.176341 6 7 0 2.172364 0.380815 -0.907500 7 1 0 1.669500 1.044842 2.899087 8 1 0 0.260249 -0.456812 -0.908848 9 1 0 -0.138556 -0.070568 1.533493 10 1 0 3.813873 1.719346 1.734333 11 1 0 4.064043 1.262027 -0.695565 12 47 0 2.470590 -0.013019 -3.108967 13 47 0 0.274665 -0.016877 -4.936126 14 47 0 2.904081 -0.620377 -5.707065 15 47 0 5.175156 -0.707618 -4.072456 16 47 0 7.691612 -1.573700 -3.448557 17 47 0 6.823276 0.786962 -2.213888 18 47 0 6.700263 2.953644 -0.674407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423146 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706641 6.044388 7.000670 6.828679 5.650484 14 Ag 5.773854 7.157870 7.766006 7.150128 5.763566 15 Ag 5.670180 6.826201 6.979344 6.022073 4.704519 16 Ag 7.555868 8.444114 8.274095 7.173751 6.152804 17 Ag 6.167721 6.888496 6.446296 5.140835 4.204115 18 Ag 6.411403 6.729770 5.883123 4.484904 4.090296 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150092 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051261 6.483025 7.748258 14 Ag 4.957179 8.852288 5.480829 7.873095 7.853435 15 Ag 4.496487 7.997696 5.850438 7.750357 6.439103 16 Ag 6.382727 9.133191 7.932384 9.401690 7.262462 17 Ag 4.847946 7.264324 6.806131 7.952693 5.051167 18 Ag 5.213027 6.459253 7.291087 7.796802 3.956863 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829009 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064168 2.953888 5.023730 2.799524 0.000000 16 Ag 5.364659 5.459865 7.723191 5.378675 2.733479 17 Ag 3.185020 4.515198 7.137300 5.435346 2.899026 18 Ag 3.132359 5.711244 8.262842 7.246535 5.222790 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349704 0.0760460 0.0551399 Leave Link 202 at Sun May 18 11:36:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6548559292 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 11:36:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 11:37:01 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 11:37:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 11:37:03 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84129985064 DIIS: error= 5.91D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84129985064 IErMin= 1 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.03D-05 OVMax= 1.32D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 E= -1268.84129985206 Delta-E= -0.000000001424 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84129985206 IErMin= 2 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.101D+01 Coeff: -0.145D-01 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=3.58D-06 DE=-1.42D-09 OVMax= 6.85D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.04D+00 E= -1268.84129985226 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84129985226 IErMin= 2 ErrMin= 1.67D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.657D+00 0.382D+00 Coeff: -0.389D-01 0.657D+00 0.382D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=1.93D-06 DE=-1.97D-10 OVMax= 3.77D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.06D+00 5.30D-01 E= -1268.84129985194 Delta-E= 0.000000000322 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.84129985226 IErMin= 4 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.268D+00 0.170D+00 0.580D+00 Coeff: -0.178D-01 0.268D+00 0.170D+00 0.580D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=2.72D-07 DE= 3.22D-10 OVMax= 8.97D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 4 cycles Convg = 0.7803D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181941686D+02 PE=-6.296380300179D+03 EE= 2.639265950229D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 11:44:26 2008, MaxMem= 62914560 cpu: 440.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 11:45:01 2008, MaxMem= 62914560 cpu: 34.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 11:45:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 11:49:21 2008, MaxMem= 62914560 cpu: 257.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11686334D+00-6.52307815D-01 1.15878271D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001076 0.000000965 -0.000001963 2 6 -0.000001426 -0.000001674 -0.000001774 3 6 -0.000001021 -0.000004537 0.000000134 4 6 -0.000000531 -0.000004752 0.000001687 5 6 -0.000000596 -0.000002074 0.000001309 6 7 -0.000000246 0.000000899 -0.000000613 7 1 -0.000001470 -0.000006646 0.000000546 8 1 -0.000001154 0.000003267 -0.000003499 9 1 -0.000002052 -0.000001488 -0.000002922 10 1 0.000000247 -0.000006752 0.000003122 11 1 0.000001006 -0.000001795 0.000002761 12 47 0.000000690 0.000005346 -0.000001014 13 47 0.000001752 0.000011947 -0.000002563 14 47 0.000001415 0.000010358 -0.000002419 15 47 0.000000410 0.000004066 -0.000001249 16 47 -0.000001043 -0.000000326 -0.000001602 17 47 0.000001526 -0.000002177 0.000002673 18 47 0.000003570 -0.000004628 0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011947 RMS 0.000003455 Leave Link 716 at Sun May 18 11:49:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007119 RMS 0.000001694 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-1.36D+02 RLast= 5.26D-05 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00202 0.00230 0.00230 0.00231 0.00253 Eigenvalues --- 0.01565 0.01988 0.02001 0.02014 0.02019 Eigenvalues --- 0.02063 0.02104 0.02116 0.02173 0.06148 Eigenvalues --- 0.06732 0.06946 0.07163 0.07934 0.08354 Eigenvalues --- 0.09153 0.09389 0.09811 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21999 0.22000 Eigenvalues --- 0.23499 0.23871 0.24922 0.25000 0.25000 Eigenvalues --- 0.25000 0.35178 0.35211 0.35337 0.35345 Eigenvalues --- 0.35373 0.41055 0.41890 0.44537 0.45012 Eigenvalues --- 0.50525 0.51767 0.652561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.99628. Iteration 1 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13282 0.00001 0.00000 0.00000 0.00000 1.13282 A22 2.22246 0.00001 0.00000 0.00000 0.00000 2.22246 A23 2.66808 -0.00001 0.00000 0.00000 0.00000 2.66808 A24 1.10217 0.00001 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54214 0.00000 0.00001 0.00000 0.00001 0.54215 D26 -1.66416 0.00000 0.00000 0.00000 0.00000 -1.66416 D27 -2.60511 0.00000 0.00001 0.00000 0.00001 -2.60510 D28 1.47178 0.00000 0.00000 0.00000 0.00000 1.47178 D29 -0.89267 0.00000 0.00000 0.00000 0.00000 -0.89268 D30 2.72045 -0.00001 -0.00002 0.00000 -0.00003 2.72042 D31 2.70395 0.00000 -0.00002 0.00000 -0.00001 2.70394 D32 2.78736 -0.00001 -0.00004 0.00000 -0.00004 2.78732 D33 3.06810 0.00000 0.00001 0.00000 0.00001 3.06811 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.295635D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 11:49:25 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014905 0.015303 -0.288172 2 6 0 0.798461 0.236961 1.080171 3 6 0 1.809827 0.859688 1.837673 4 6 0 3.003218 1.237482 1.196781 5 6 0 3.151098 0.982338 -0.176317 6 7 0 2.172353 0.380805 -0.907486 7 1 0 1.669468 1.044815 2.899100 8 1 0 0.260231 -0.456806 -0.908853 9 1 0 -0.138588 -0.070572 1.533488 10 1 0 3.813855 1.719308 1.734366 11 1 0 4.064038 1.262000 -0.695534 12 47 0 2.470591 -0.013019 -3.108953 13 47 0 0.274681 -0.016830 -4.936132 14 47 0 2.904095 -0.620365 -5.707052 15 47 0 5.175159 -0.707624 -4.072430 16 47 0 7.691596 -1.573746 -3.448504 17 47 0 6.823337 0.787007 -2.213954 18 47 0 6.700400 2.953777 -0.674590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423146 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706644 6.044390 7.000670 6.828677 5.650482 14 Ag 5.773854 7.157870 7.766006 7.150128 5.763566 15 Ag 5.670182 6.826202 6.979344 6.022072 4.704518 16 Ag 7.555858 8.444103 8.274085 7.173741 6.152795 17 Ag 6.167824 6.888610 6.446413 5.140948 4.204218 18 Ag 6.411615 6.730020 5.883399 4.485181 4.090525 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150091 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051267 6.483029 7.748255 14 Ag 4.957179 8.852288 5.480829 7.873095 7.853435 15 Ag 4.496487 7.997697 5.850440 7.750359 6.439102 16 Ag 6.382718 9.133180 7.932375 9.401679 7.262453 17 Ag 4.848042 7.264444 6.806226 7.952808 5.051276 18 Ag 5.213217 6.459542 7.291278 7.797054 3.957161 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829005 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064166 2.953888 5.023730 2.799524 0.000000 16 Ag 5.364651 5.459859 7.723189 5.378675 2.733479 17 Ag 3.185114 4.515248 7.137318 5.435338 2.899026 18 Ag 3.132564 5.711330 8.262876 7.246523 5.222790 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349696 0.0760444 0.0551401 Leave Link 202 at Sun May 18 11:49:27 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6485201395 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 11:49:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 11:49:51 2008, MaxMem= 62914560 cpu: 22.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 11:49:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 11:49:54 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84129985078 DIIS: error= 8.14D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84129985078 IErMin= 1 ErrMin= 8.14D-07 ErrMax= 8.14D-07 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=1.05D-05 OVMax= 1.33D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 4.09D-07 CP: 1.00D+00 E= -1268.84129985105 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84129985105 IErMin= 2 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.102D+01 Coeff: -0.200D-01 0.102D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=3.76D-06 DE=-2.66D-10 OVMax= 7.39D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 8.63D-08 CP: 1.00D+00 1.03D+00 E= -1268.84129985109 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84129985109 IErMin= 2 ErrMin= 1.78D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 9.56D-11 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.644D+00 0.397D+00 Coeff: -0.411D-01 0.644D+00 0.397D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=2.10D-06 DE=-4.05D-11 OVMax= 4.11D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.06D+00 5.34D-01 E= -1268.84129985117 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84129985117 IErMin= 4 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 9.40D-13 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.197D+00 0.138D+00 0.679D+00 Coeff: -0.145D-01 0.197D+00 0.138D+00 0.679D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=3.43D-07 DE=-8.28D-11 OVMax= 9.89D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 4 cycles Convg = 0.8267D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181871678D+02 PE=-6.296367653284D+03 EE= 2.639259646126D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 11:57:17 2008, MaxMem= 62914560 cpu: 441.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 11:57:53 2008, MaxMem= 62914560 cpu: 34.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 11:57:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 12:02:13 2008, MaxMem= 62914560 cpu: 258.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11691795D+00-6.52336414D-01 1.15888871D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000918 0.000001017 -0.000002062 2 6 -0.000001435 -0.000001656 -0.000001669 3 6 -0.000001026 -0.000004520 0.000000233 4 6 -0.000000251 -0.000004619 0.000001699 5 6 0.000000241 -0.000001874 0.000001253 6 7 -0.000000012 0.000000957 -0.000000605 7 1 -0.000001474 -0.000006651 0.000000532 8 1 -0.000001144 0.000003271 -0.000003516 9 1 -0.000002065 -0.000001489 -0.000002895 10 1 0.000000010 -0.000006777 0.000003209 11 1 0.000000818 -0.000001834 0.000002390 12 47 0.000000668 0.000005320 -0.000001273 13 47 0.000001709 0.000011934 -0.000002550 14 47 0.000001439 0.000010364 -0.000002347 15 47 0.000000391 0.000004038 -0.000001239 16 47 -0.000001044 -0.000000373 -0.000001650 17 47 0.000001165 -0.000001949 0.000002955 18 47 0.000002927 -0.000005159 0.000007533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011934 RMS 0.000003450 Leave Link 716 at Sun May 18 12:02:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000128 RMS 0.000000030 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-5.30D+00 RLast= 5.70D-06 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00202 0.00230 0.00230 0.00231 0.00253 Eigenvalues --- 0.01565 0.01988 0.02001 0.02014 0.02019 Eigenvalues --- 0.02063 0.02104 0.02116 0.02173 0.06148 Eigenvalues --- 0.06732 0.06946 0.07163 0.07934 0.08354 Eigenvalues --- 0.09153 0.09389 0.09811 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21999 0.22000 Eigenvalues --- 0.23499 0.23871 0.24922 0.25000 0.25000 Eigenvalues --- 0.25000 0.35178 0.35211 0.35337 0.35345 Eigenvalues --- 0.35373 0.41055 0.41890 0.44537 0.45012 Eigenvalues --- 0.50525 0.51767 0.652561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13282 0.00000 0.00000 0.00000 0.00000 1.13283 A22 2.22246 0.00000 0.00000 0.00000 0.00000 2.22246 A23 2.66808 0.00000 0.00000 0.00000 0.00000 2.66808 A24 1.10217 0.00000 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54215 0.00000 0.00000 0.00001 0.00001 0.54215 D26 -1.66416 0.00000 0.00000 0.00001 0.00001 -1.66415 D27 -2.60510 0.00000 0.00000 0.00001 0.00001 -2.60510 D28 1.47178 0.00000 0.00000 0.00001 0.00001 1.47179 D29 -0.89268 0.00000 0.00000 0.00002 0.00002 -0.89266 D30 2.72042 0.00000 0.00000 0.00001 0.00001 2.72043 D31 2.70394 0.00000 0.00000 -0.00002 -0.00002 2.70392 D32 2.78732 0.00000 0.00000 -0.00001 -0.00001 2.78731 D33 3.06811 0.00000 0.00000 0.00000 0.00000 3.06811 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.572141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 12:02:17 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014913 0.015290 -0.288170 2 6 0 0.798469 0.236943 1.080173 3 6 0 1.809825 0.859690 1.837672 4 6 0 3.003207 1.237508 1.196776 5 6 0 3.151088 0.982367 -0.176322 6 7 0 2.172352 0.380815 -0.907488 7 1 0 1.669466 1.044814 2.899100 8 1 0 0.260247 -0.456834 -0.908849 9 1 0 -0.138572 -0.070609 1.533494 10 1 0 3.813836 1.719350 1.734358 11 1 0 4.064019 1.262048 -0.695542 12 47 0 2.470590 -0.013002 -3.108957 13 47 0 0.274675 -0.016843 -4.936129 14 47 0 2.904095 -0.620339 -5.707058 15 47 0 5.175156 -0.707628 -4.072432 16 47 0 7.691588 -1.573770 -3.448513 17 47 0 6.823346 0.786981 -2.213946 18 47 0 6.700426 2.953741 -0.674568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362656 2.420548 2.810098 2.419126 1.361760 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423145 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174372 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706645 6.044391 7.000669 6.828676 5.650480 14 Ag 5.773854 7.157870 7.766007 7.150129 5.763567 15 Ag 5.670174 6.826196 6.979346 6.022082 4.704530 16 Ag 7.555850 8.444096 8.274092 7.173765 6.152821 17 Ag 6.167821 6.888607 6.446416 5.140959 4.204232 18 Ag 6.411619 6.730023 5.883398 4.485177 4.090522 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097593 4.324642 4.179562 4.940278 2.485182 12 Ag 2.256214 6.152846 3.150092 5.325729 5.316301 13 Ag 4.470934 8.028908 4.051269 6.483030 7.748253 14 Ag 4.957179 8.852288 5.480828 7.873095 7.853436 15 Ag 4.496488 7.997698 5.850426 7.750348 6.439117 16 Ag 6.382724 9.133187 7.932356 9.401664 7.262489 17 Ag 4.848046 7.264447 6.806220 7.952803 5.051294 18 Ag 5.213219 6.459540 7.291284 7.797059 3.957151 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829003 2.856679 0.000000 14 Ag 5.477600 2.703131 2.805778 0.000000 15 Ag 4.064190 2.953890 5.023731 2.799524 0.000000 16 Ag 5.364696 5.459864 7.723187 5.378675 2.733479 17 Ag 3.185141 4.515253 7.137332 5.435339 2.899028 18 Ag 3.132556 5.711334 8.262902 7.246526 5.222792 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349698 0.0760443 0.0551400 Leave Link 202 at Sun May 18 12:02:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6479342046 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 12:02:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 12:02:45 2008, MaxMem= 62914560 cpu: 24.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 12:02:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 12:02:49 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84129985093 DIIS: error= 1.33D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84129985093 IErMin= 1 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=5.32D-06 OVMax= 9.71D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 E= -1268.84129985321 Delta-E= -0.000000002274 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84129985321 IErMin= 2 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-01 0.109D+01 Coeff: -0.875D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=1.36D-06 DE=-2.27D-09 OVMax= 3.46D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 1.06D+00 E= -1268.84129985404 Delta-E= -0.000000000828 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84129985404 IErMin= 3 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-01 0.571D+00 0.483D+00 Coeff: -0.541D-01 0.571D+00 0.483D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=9.15D-07 DE=-8.28D-10 OVMax= 2.10D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.08D+00 5.77D-01 E= -1268.84129985348 Delta-E= 0.000000000558 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.84129985404 IErMin= 4 ErrMin= 7.82D-08 ErrMax= 7.82D-08 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.159D+00 0.285D+00 0.574D+00 Coeff: -0.170D-01 0.159D+00 0.285D+00 0.574D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=1.69D-07 DE= 5.58D-10 OVMax= 3.37D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 4 cycles Convg = 0.5753D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181891303D+02 PE=-6.296366477294D+03 EE= 2.639259054105D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 12:10:10 2008, MaxMem= 62914560 cpu: 438.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 12:10:45 2008, MaxMem= 62914560 cpu: 34.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 12:10:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 12:15:04 2008, MaxMem= 62914560 cpu: 257.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11693330D+00-6.52328761D-01 1.15887927D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000907 0.000000984 -0.000002044 2 6 -0.000001390 -0.000001661 -0.000001729 3 6 -0.000001101 -0.000004521 0.000000191 4 6 -0.000000271 -0.000004636 0.000001719 5 6 0.000000147 -0.000001668 0.000001230 6 7 -0.000000121 0.000000991 -0.000000625 7 1 -0.000001462 -0.000006650 0.000000542 8 1 -0.000001108 0.000003296 -0.000003486 9 1 -0.000002041 -0.000001480 -0.000002908 10 1 0.000000069 -0.000006818 0.000003244 11 1 0.000000992 -0.000002009 0.000002391 12 47 0.000000684 0.000005187 -0.000001277 13 47 0.000001737 0.000011981 -0.000002557 14 47 0.000001428 0.000010336 -0.000002305 15 47 0.000000390 0.000004144 -0.000001204 16 47 -0.000001050 -0.000000374 -0.000001641 17 47 0.000001077 -0.000002004 0.000002931 18 47 0.000002926 -0.000005101 0.000007529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011981 RMS 0.000003451 Leave Link 716 at Sun May 18 12:15:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000501 RMS 0.000000129 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 1 4 Trust test= 6.94D+02 RLast= 2.90D-05 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00228 0.00230 0.00230 0.00250 0.01055 Eigenvalues --- 0.01603 0.01988 0.02000 0.02014 0.02024 Eigenvalues --- 0.02064 0.02113 0.02166 0.02395 0.06557 Eigenvalues --- 0.06942 0.06973 0.07704 0.07961 0.08574 Eigenvalues --- 0.09177 0.09738 0.09952 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21999 0.22000 Eigenvalues --- 0.23500 0.23870 0.24923 0.24980 0.25000 Eigenvalues --- 0.25085 0.35109 0.35211 0.35303 0.35343 Eigenvalues --- 0.35364 0.40826 0.41907 0.44536 0.45016 Eigenvalues --- 0.50505 0.51770 0.611271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13283 0.00000 0.00000 0.00000 0.00000 1.13282 A22 2.22246 0.00000 0.00000 0.00000 0.00000 2.22246 A23 2.66808 0.00000 0.00000 0.00000 0.00000 2.66808 A24 1.10217 0.00000 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54215 0.00000 0.00000 -0.00001 -0.00001 0.54215 D26 -1.66415 0.00000 0.00000 -0.00001 -0.00001 -1.66416 D27 -2.60510 0.00000 0.00000 -0.00001 -0.00001 -2.60511 D28 1.47179 0.00000 0.00000 -0.00001 -0.00001 1.47178 D29 -0.89266 0.00000 0.00000 -0.00002 -0.00002 -0.89267 D30 2.72043 0.00000 0.00000 -0.00001 -0.00001 2.72042 D31 2.70392 0.00000 0.00000 0.00002 0.00002 2.70394 D32 2.78731 0.00000 0.00000 0.00001 0.00001 2.78732 D33 3.06811 0.00000 0.00000 0.00000 0.00000 3.06811 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.559522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 12:15:09 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014905 0.015303 -0.288172 2 6 0 0.798461 0.236962 1.080171 3 6 0 1.809827 0.859689 1.837672 4 6 0 3.003218 1.237483 1.196781 5 6 0 3.151098 0.982339 -0.176317 6 7 0 2.172353 0.380806 -0.907486 7 1 0 1.669468 1.044815 2.899100 8 1 0 0.260232 -0.456805 -0.908853 9 1 0 -0.138588 -0.070572 1.533488 10 1 0 3.813854 1.719310 1.734365 11 1 0 4.064037 1.262002 -0.695534 12 47 0 2.470590 -0.013018 -3.108954 13 47 0 0.274679 -0.016837 -4.936130 14 47 0 2.904095 -0.620364 -5.707053 15 47 0 5.175160 -0.707624 -4.072432 16 47 0 7.691598 -1.573744 -3.448509 17 47 0 6.823338 0.787006 -2.213953 18 47 0 6.700402 2.953772 -0.674584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423146 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706643 6.044389 7.000670 6.828678 5.650483 14 Ag 5.773854 7.157870 7.766007 7.150129 5.763567 15 Ag 5.670182 6.826203 6.979346 6.022074 4.704520 16 Ag 7.555861 8.444106 8.274089 7.173745 6.152799 17 Ag 6.167825 6.888610 6.446414 5.140948 4.204219 18 Ag 6.411613 6.730017 5.883395 4.485178 4.090522 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150091 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051264 6.483027 7.748256 14 Ag 4.957179 8.852288 5.480829 7.873095 7.853435 15 Ag 4.496488 7.997698 5.850441 7.750360 6.439103 16 Ag 6.382721 9.133184 7.932377 9.401682 7.262457 17 Ag 4.848042 7.264445 6.806227 7.952809 5.051277 18 Ag 5.213216 6.459538 7.291276 7.797052 3.957157 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829006 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064168 2.953889 5.023730 2.799524 0.000000 16 Ag 5.364655 5.459861 7.723189 5.378675 2.733479 17 Ag 3.185116 4.515249 7.137321 5.435339 2.899027 18 Ag 3.132561 5.711330 8.262880 7.246525 5.222791 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349696 0.0760444 0.0551401 Leave Link 202 at Sun May 18 12:15:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 12:15:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 12:15:35 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 12:15:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 12:15:38 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84129985098 DIIS: error= 1.29D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84129985098 IErMin= 1 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=5.23D-06 OVMax= 9.49D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 E= -1268.84129985042 Delta-E= 0.000000000568 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.84129985098 IErMin= 2 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-01 0.109D+01 Coeff: -0.902D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=1.36D-06 DE= 5.68D-10 OVMax= 3.09D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 4.25D-08 CP: 1.00D+00 1.06D+00 E= -1268.84129984980 Delta-E= 0.000000000618 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1268.84129985098 IErMin= 3 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.519D+00 0.531D+00 Coeff: -0.497D-01 0.519D+00 0.531D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.06D-06 DE= 6.18D-10 OVMax= 2.18D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.08D+00 5.40D-01 E= -1268.84129985026 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1268.84129985098 IErMin= 4 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 8.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.158D+00 0.331D+00 0.528D+00 Coeff: -0.170D-01 0.158D+00 0.331D+00 0.528D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=2.58D-07 DE=-4.67D-10 OVMax= 5.32D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 4 cycles Convg = 0.6940D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181885208D+02 PE=-6.296367396651D+03 EE= 2.639259515847D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 12:22:56 2008, MaxMem= 62914560 cpu: 436.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 18 12:23:31 2008, MaxMem= 62914560 cpu: 34.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 12:23:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 12:27:52 2008, MaxMem= 62914560 cpu: 258.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11692301D+00-6.52333238D-01 1.15888497D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000922 0.000001009 -0.000002022 2 6 -0.000001402 -0.000001643 -0.000001691 3 6 -0.000001093 -0.000004556 0.000000211 4 6 -0.000000264 -0.000004621 0.000001721 5 6 0.000000226 -0.000001841 0.000001252 6 7 -0.000000066 0.000000954 -0.000000623 7 1 -0.000001465 -0.000006648 0.000000533 8 1 -0.000001128 0.000003276 -0.000003515 9 1 -0.000002049 -0.000001485 -0.000002904 10 1 0.000000035 -0.000006773 0.000003221 11 1 0.000000861 -0.000001850 0.000002380 12 47 0.000000687 0.000005295 -0.000001281 13 47 0.000001720 0.000011940 -0.000002553 14 47 0.000001433 0.000010365 -0.000002330 15 47 0.000000378 0.000004061 -0.000001229 16 47 -0.000001041 -0.000000379 -0.000001649 17 47 0.000001154 -0.000001968 0.000002942 18 47 0.000002936 -0.000005136 0.000007535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011940 RMS 0.000003450 Leave Link 716 at Sun May 18 12:27:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000058 RMS 0.000000013 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 1 5 4 Trust test=-3.36D+02 RLast= 3.33D-05 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.01055 Eigenvalues --- 0.01599 0.01988 0.02002 0.02014 0.02023 Eigenvalues --- 0.02064 0.02112 0.02165 0.02377 0.06554 Eigenvalues --- 0.06943 0.06961 0.07695 0.07963 0.08564 Eigenvalues --- 0.09196 0.09752 0.10014 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16056 0.22000 0.22000 Eigenvalues --- 0.23500 0.23883 0.24945 0.24976 0.25000 Eigenvalues --- 0.25072 0.35112 0.35212 0.35305 0.35343 Eigenvalues --- 0.35366 0.40825 0.41910 0.44537 0.45021 Eigenvalues --- 0.50525 0.51744 0.678901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13282 0.00000 0.00000 0.00000 0.00000 1.13282 A22 2.22246 0.00000 0.00000 0.00000 0.00000 2.22246 A23 2.66808 0.00000 0.00000 0.00000 0.00000 2.66808 A24 1.10217 0.00000 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54215 0.00000 0.00000 0.00000 0.00000 0.54215 D26 -1.66416 0.00000 0.00000 0.00000 0.00000 -1.66416 D27 -2.60511 0.00000 0.00000 0.00000 0.00000 -2.60510 D28 1.47178 0.00000 0.00000 0.00000 0.00000 1.47178 D29 -0.89267 0.00000 0.00000 0.00000 0.00000 -0.89267 D30 2.72042 0.00000 0.00000 0.00000 0.00000 2.72042 D31 2.70394 0.00000 0.00000 0.00000 0.00000 2.70394 D32 2.78732 0.00000 0.00000 0.00000 0.00000 2.78732 D33 3.06811 0.00000 0.00000 0.00000 0.00000 3.06811 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.975777D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3627 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4044 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3618 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2562 -DE/DX = 0.0 ! ! R13 R(12,13) 2.8567 -DE/DX = 0.0 ! ! R14 R(12,14) 2.7031 -DE/DX = 0.0 ! ! R15 R(13,14) 2.8058 -DE/DX = 0.0 ! ! R16 R(14,15) 2.7995 -DE/DX = 0.0 ! ! R17 R(15,16) 2.7335 -DE/DX = 0.0 ! ! R18 R(16,17) 2.802 -DE/DX = 0.0 ! ! R19 R(17,18) 2.6608 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1364 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2838 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.5796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9165 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7196 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.878 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5219 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6001 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.086 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.8221 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.0919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9736 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.5821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.4442 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.0094 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.5921 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.3977 -DE/DX = 0.0 ! ! A19 A(6,12,13) 121.5148 -DE/DX = 0.0 ! ! A20 A(6,12,14) 176.5999 -DE/DX = 0.0 ! ! A21 A(12,14,15) 64.9061 -DE/DX = 0.0 ! ! A22 A(13,14,15) 127.3378 -DE/DX = 0.0 ! ! A23 A(14,15,16) 152.8696 -DE/DX = 0.0 ! ! A24 A(15,16,17) 63.1497 -DE/DX = 0.0 ! ! A25 A(16,17,18) 162.8096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.111 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9728 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.7003 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2159 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0824 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5977 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7372 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.5826 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0454 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.9445 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9602 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0297 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0426 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9377 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9674 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0724 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0736 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.858 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9715 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.04 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0115 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.6922 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9221 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.2413 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 31.0626 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -95.3491 -DE/DX = 0.0 ! ! D27 D(5,6,12,13) -149.2617 -DE/DX = 0.0 ! ! D28 D(5,6,12,14) 84.3266 -DE/DX = 0.0 ! ! D29 D(6,12,14,15) -51.1465 -DE/DX = 0.0 ! ! D30 D(12,14,15,16) 155.8688 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 154.9243 -DE/DX = 0.0 ! ! D32 D(14,15,16,17) 159.7016 -DE/DX = 0.0 ! ! D33 D(15,16,17,18) 175.7895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 0.000 Angstoms. Leave Link 103 at Sun May 18 12:27:56 2008, MaxMem= 62914560 cpu: 3.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014905 0.015303 -0.288172 2 6 0 0.798461 0.236962 1.080171 3 6 0 1.809827 0.859689 1.837672 4 6 0 3.003218 1.237483 1.196781 5 6 0 3.151098 0.982339 -0.176317 6 7 0 2.172353 0.380806 -0.907486 7 1 0 1.669468 1.044815 2.899100 8 1 0 0.260232 -0.456805 -0.908853 9 1 0 -0.138588 -0.070572 1.533488 10 1 0 3.813854 1.719310 1.734365 11 1 0 4.064037 1.262002 -0.695534 12 47 0 2.470590 -0.013018 -3.108954 13 47 0 0.274679 -0.016837 -4.936130 14 47 0 2.904095 -0.620364 -5.707053 15 47 0 5.175160 -0.707624 -4.072432 16 47 0 7.691598 -1.573744 -3.448509 17 47 0 6.823338 0.787006 -2.213953 18 47 0 6.700402 2.953772 -0.674584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423146 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706643 6.044389 7.000670 6.828678 5.650483 14 Ag 5.773854 7.157870 7.766007 7.150129 5.763567 15 Ag 5.670182 6.826203 6.979346 6.022074 4.704520 16 Ag 7.555861 8.444106 8.274089 7.173745 6.152799 17 Ag 6.167825 6.888610 6.446414 5.140948 4.204219 18 Ag 6.411613 6.730017 5.883395 4.485178 4.090522 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150091 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051264 6.483027 7.748256 14 Ag 4.957179 8.852288 5.480829 7.873095 7.853435 15 Ag 4.496488 7.997698 5.850441 7.750360 6.439103 16 Ag 6.382721 9.133184 7.932377 9.401682 7.262457 17 Ag 4.848042 7.264445 6.806227 7.952809 5.051277 18 Ag 5.213216 6.459538 7.291276 7.797052 3.957157 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829006 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064168 2.953889 5.023730 2.799524 0.000000 16 Ag 5.364655 5.459861 7.723189 5.378675 2.733479 17 Ag 3.185116 4.515249 7.137321 5.435339 2.899027 18 Ag 3.132561 5.711330 8.262880 7.246525 5.222791 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349696 0.0760444 0.0551401 Leave Link 202 at Sun May 18 12:27:58 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39890 -10.27431 -10.26639 -10.25354 -10.24537 Alpha occ. eigenvalues -- -10.24073 -3.61631 -3.61457 -3.59964 -3.59926 Alpha occ. eigenvalues -- -3.59292 -3.58241 -3.56234 -2.25752 -2.25552 Alpha occ. eigenvalues -- -2.25381 -2.25338 -2.25321 -2.25033 -2.23990 Alpha occ. eigenvalues -- -2.23935 -2.23817 -2.23739 -2.23634 -2.23532 Alpha occ. eigenvalues -- -2.23318 -2.23115 -2.22941 -2.22282 -2.22051 Alpha occ. eigenvalues -- -2.21874 -2.20299 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186 6PZ 0.00933 0.00201 0.05584 0.03818 0.03186 187 7D 0 0.01268 -0.01002 -0.00638 0.01293 0.00300 188 7D+1 0.03498 0.02657 0.00042 0.01666 -0.00327 189 7D-1 -0.00703 -0.01914 0.00990 -0.03463 0.00623 190 7D+2 0.03080 0.03736 -0.00957 0.03513 -0.00356 191 7D-2 0.03860 0.03302 -0.00255 0.01423 0.01323 192 8D 0 0.00346 -0.00158 -0.00138 0.00359 0.00084 193 8D+1 0.00849 0.00830 -0.00121 0.00442 0.00247 194 8D-1 -0.00030 -0.00733 0.00464 -0.01342 0.00299 195 8D+2 0.00627 0.00972 -0.00280 0.01054 -0.00128 196 8D-2 0.01042 0.00910 -0.00008 0.00349 0.00255 197 18 Ag 1S -0.00306 0.00661 -0.00187 0.01149 -0.00289 198 2S -0.11900 0.13472 -0.03964 0.21907 -0.04648 199 3S -0.07524 0.13519 -0.11830 0.22190 -0.07811 200 4PX -0.00574 -0.00754 -0.00460 0.00201 -0.00005 201 4PY 0.00088 -0.01219 0.01002 -0.04027 0.00710 202 4PZ -0.00129 -0.01053 0.00557 -0.03738 0.01106 203 5PX 0.01391 0.01436 0.01893 -0.00854 -0.00380 204 5PY -0.01081 0.03370 -0.01770 0.11559 -0.02073 205 5PZ -0.00598 0.03120 -0.00886 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2S 0.00253 21 3S 0.02982 22 4PX -0.01111 23 4PY 0.03337 24 4PZ -0.01153 25 5PX -0.01067 26 5PY 0.03879 27 5PZ -0.00479 28 4 C 1S 0.00084 29 2S -0.00099 30 3S -0.01811 31 4PX 0.03144 32 4PY -0.09150 33 4PZ 0.00653 34 5PX 0.04894 35 5PY -0.08855 36 5PZ -0.00180 37 5 C 1S 0.00325 38 2S -0.00785 39 3S -0.02078 40 4PX -0.01172 41 4PY 0.04607 42 4PZ -0.00118 43 5PX -0.02280 44 5PY 0.05396 45 5PZ -0.00691 46 6 N 1S -0.01092 47 2S 0.02404 48 3S 0.06805 49 4PX -0.00981 50 4PY 0.02482 51 4PZ -0.04555 52 5PX -0.01074 53 5PY 0.01989 54 5PZ -0.03598 55 7 H 1S 0.00140 56 2S -0.00149 57 8 H 1S -0.00368 58 2S 0.01113 59 9 H 1S -0.00196 60 2S -0.00103 61 10 H 1S -0.00436 62 2S 0.00433 63 11 H 1S -0.00207 64 2S -0.00240 65 12 Ag 1S -0.01036 66 2S -0.19411 67 3S -0.20614 68 4PX -0.00687 69 4PY -0.00203 70 4PZ -0.02912 71 5PX 0.01183 72 5PY 0.00553 73 5PZ 0.05640 74 6PX -0.00408 75 6PY 0.01181 76 6PZ 0.05268 77 7D 0 0.01905 78 7D+1 0.01654 79 7D-1 -0.01199 80 7D+2 -0.03036 81 7D-2 0.01549 82 8D 0 0.00115 83 8D+1 0.00730 84 8D-1 -0.00421 85 8D+2 -0.00701 86 8D-2 0.00419 87 13 Ag 1S 0.01468 88 2S 0.19959 89 3S 0.39854 90 4PX 0.08220 91 4PY -0.00757 92 4PZ 0.00908 93 5PX -0.20411 94 5PY 0.01692 95 5PZ -0.02795 96 6PX -0.16902 97 6PY 0.00534 98 6PZ -0.00076 99 7D 0 -0.00761 100 7D+1 0.00434 101 7D-1 0.00458 102 7D+2 0.03612 103 7D-2 -0.00939 104 8D 0 -0.00372 105 8D+1 0.00158 106 8D-1 0.00079 107 8D+2 0.01300 108 8D-2 -0.00335 109 14 Ag 1S -0.00854 110 2S -0.15783 111 3S -0.21461 112 4PX -0.04052 113 4PY 0.01631 114 4PZ 0.01402 115 5PX 0.08972 116 5PY -0.03845 117 5PZ -0.01440 118 6PX -0.00874 119 6PY -0.00244 120 6PZ -0.02602 121 7D 0 0.05062 122 7D+1 -0.04036 123 7D-1 0.01787 124 7D+2 -0.04877 125 7D-2 0.01007 126 8D 0 0.01068 127 8D+1 -0.01269 128 8D-1 0.00477 129 8D+2 -0.01217 130 8D-2 0.00180 131 15 Ag 1S 0.01560 132 2S 0.29275 133 3S 0.33441 134 4PX -0.03220 135 4PY 0.01874 136 4PZ 0.02016 137 5PX 0.05829 138 5PY -0.04370 139 5PZ -0.05995 140 6PX -0.14362 141 6PY 0.00591 142 6PZ 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4PY -0.00155 0.00127 -0.00032 0.00375 -0.00149 202 4PZ -0.00147 -0.00177 0.00004 0.00161 -0.00252 203 5PX 0.02205 0.00026 0.00365 0.00011 -0.00119 204 5PY 0.00016 -0.00393 0.00107 -0.00933 0.00260 205 5PZ 0.00027 0.00512 -0.00005 -0.00349 0.00602 206 6PX -0.00431 0.00019 -0.00186 -0.00114 -0.00133 207 6PY -0.00047 0.00012 0.00033 -0.00234 0.00218 208 6PZ -0.00024 -0.00084 -0.00151 -0.00239 0.00088 209 7D 0 0.00155 0.00214 0.00033 0.00129 0.00106 210 7D+1 0.02029 0.00013 0.00228 0.00028 0.00021 211 7D-1 0.00286 0.00066 0.00010 -0.00207 0.00274 212 7D+2 -0.00250 0.00133 0.00039 0.00187 -0.00033 213 7D-2 0.01967 0.00001 0.00155 0.00119 -0.00062 214 8D 0 0.00056 -0.00012 0.00026 -0.00027 -0.00047 215 8D+1 0.00237 0.00007 0.00087 0.00015 0.00025 216 8D-1 0.00087 -0.00043 0.00004 -0.00045 0.00085 217 8D+2 -0.00061 -0.00052 0.00032 0.00044 -0.00013 218 8D-2 0.00348 -0.00001 -0.00040 0.00048 -0.00006 196 197 198 199 200 196 8D-2 0.05767 197 18 Ag 1S -0.00020 0.98804 198 2S -0.00124 -0.00716 0.25655 199 3S 0.00357 0.01284 0.12629 0.08898 200 4PX -0.00201 0.00008 0.00161 -0.00094 0.99791 201 4PY -0.00029 0.00150 0.01856 0.00971 0.00006 202 4PZ -0.00017 0.00102 0.01206 0.00607 0.00007 203 5PX 0.00604 -0.00040 -0.01017 -0.00496 0.00594 204 5PY 0.00002 0.00496 -0.01410 -0.01304 0.00026 205 5PZ 0.00003 0.00353 -0.00500 -0.00656 0.00018 206 6PX -0.00133 0.00048 -0.00400 -0.00126 -0.00146 207 6PY -0.00018 -0.00302 0.00090 -0.00491 0.00024 208 6PZ -0.00013 -0.00190 0.00311 -0.00320 0.00026 209 7D 0 0.00016 -0.00066 -0.00092 -0.03459 -0.00020 210 7D+1 0.00160 -0.00072 -0.00072 0.01453 -0.00047 211 7D-1 -0.00009 -0.00051 -0.02624 -0.06929 -0.00042 212 7D+2 0.00023 0.00119 0.01916 0.08674 0.00075 213 7D-2 0.00242 0.00091 0.00020 0.00749 -0.00046 214 8D 0 0.00008 -0.00019 -0.00080 -0.01029 -0.00004 215 8D+1 -0.00050 -0.00009 -0.00073 0.00388 -0.00065 216 8D-1 0.00000 -0.00248 -0.00539 -0.01836 -0.00015 217 8D+2 0.00009 0.00201 0.00486 0.02426 0.00019 218 8D-2 0.00010 0.00039 0.00141 0.00283 -0.00095 201 202 203 204 205 201 4PY 0.99905 202 4PZ 0.00074 0.99838 203 5PX -0.00046 -0.00030 0.00166 204 5PY 0.00265 -0.00221 0.00043 0.00433 205 5PZ -0.00198 0.00457 0.00001 0.00183 0.00237 206 6PX -0.00032 -0.00010 0.00020 0.00018 0.00003 207 6PY -0.00156 -0.00016 -0.00016 0.00202 0.00131 208 6PZ 0.00005 -0.00136 -0.00021 0.00130 0.00102 209 7D 0 0.00027 -0.00070 0.00280 -0.00102 0.01020 210 7D+1 -0.00009 0.00042 0.00722 -0.00261 -0.00531 211 7D-1 0.00137 0.00124 -0.00059 0.02121 0.01634 212 7D+2 -0.00101 -0.00107 -0.00369 -0.02104 -0.00980 213 7D-2 0.00010 -0.00024 0.00691 -0.00157 0.00168 214 8D 0 0.00049 -0.00083 0.00087 -0.00013 0.00282 215 8D+1 -0.00008 0.00001 0.00200 -0.00072 -0.00151 216 8D-1 0.00044 -0.00003 -0.00028 0.00593 0.00454 217 8D+2 0.00013 -0.00056 -0.00104 -0.00589 -0.00285 218 8D-2 0.00005 -0.00002 0.00178 -0.00058 0.00045 206 207 208 209 210 206 6PX 0.00156 207 6PY -0.00005 0.00227 208 6PZ -0.00010 0.00105 0.00167 209 7D 0 0.00007 -0.00869 0.01425 0.74967 210 7D+1 0.01003 -0.00405 0.00122 0.00015 0.75093 211 7D-1 0.00333 0.02501 0.02260 -0.00135 -0.00026 212 7D+2 0.00242 -0.02412 -0.00783 -0.00149 0.00039 213 7D-2 0.02563 0.00034 -0.00029 0.00049 -0.00245 214 8D 0 0.00004 -0.00249 0.00410 0.21486 -0.00015 215 8D+1 0.00290 -0.00115 0.00033 -0.00025 0.21589 216 8D-1 0.00088 0.00710 0.00645 -0.00063 0.00084 217 8D+2 0.00070 -0.00687 -0.00221 -0.00044 -0.00066 218 8D-2 0.00737 0.00009 -0.00007 -0.00010 -0.00106 211 212 213 214 215 211 7D-1 0.74392 212 7D+2 0.00565 0.74710 213 7D-2 0.00081 -0.00074 0.74874 214 8D 0 -0.00029 -0.00063 -0.00007 0.06161 215 8D+1 0.00026 -0.00010 -0.00100 -0.00013 0.06209 216 8D-1 0.21129 0.00329 -0.00073 -0.00015 0.00033 217 8D+2 0.00300 0.21345 0.00013 -0.00017 -0.00025 218 8D-2 -0.00016 -0.00020 0.21476 -0.00010 -0.00038 216 217 218 216 8D-1 0.06008 217 8D+2 0.00132 0.06103 218 8D-2 -0.00031 0.00004 0.06164 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03887 2 2S -0.07616 0.19514 3 3S -0.08683 0.14740 0.14167 4 4PX 0.00592 -0.01148 0.02518 0.27321 5 4PY 0.00222 -0.00485 0.00611 0.01557 0.25645 6 4PZ -0.00150 0.00101 -0.02522 0.01508 0.01756 7 5PX 0.01739 -0.03374 -0.00930 0.05852 -0.00953 8 5PY 0.00803 -0.01779 -0.00850 -0.00865 0.07402 9 5PZ 0.00133 -0.01285 -0.02096 0.00041 -0.01067 10 2 C 1S 0.00961 -0.01927 -0.00172 0.00553 -0.00851 11 2S -0.01892 0.03458 0.01279 -0.01118 0.01698 12 3S -0.00675 0.01987 0.00990 0.00539 0.02142 13 4PX -0.00887 0.01873 0.02473 0.03208 -0.04977 14 4PY 0.00711 -0.01506 -0.00131 -0.04941 0.13112 15 4PZ 0.04741 -0.10006 -0.05495 0.04418 -0.06523 16 5PX -0.00696 0.01500 0.00087 -0.01324 -0.02871 17 5PY -0.00764 0.01202 0.00630 -0.02717 0.04490 18 5PZ -0.01970 0.02355 0.02463 0.01933 -0.00311 19 3 C 1S -0.00180 0.00305 0.00987 0.00106 0.00260 20 2S 0.00321 -0.00711 -0.01712 -0.00210 -0.00644 21 3S 0.01016 -0.01560 -0.01970 -0.01822 -0.01174 22 4PX -0.00312 0.00997 -0.02934 0.00854 0.00546 23 4PY -0.00310 0.00850 -0.00419 0.00099 0.00843 24 4PZ -0.00752 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-0.00012 202 4PZ 0.00000 -0.00007 0.00000 -0.00013 -0.00022 203 5PX 0.00107 0.00000 0.00092 0.00000 0.00005 204 5PY 0.00000 0.00083 0.00003 0.00238 -0.00001 205 5PZ 0.00000 0.00153 0.00000 0.00000 0.00154 206 6PX -0.00007 0.00000 -0.00018 0.00000 0.00001 207 6PY 0.00000 -0.00001 0.00000 -0.00006 -0.00019 208 6PZ 0.00000 -0.00009 0.00001 -0.00020 0.00003 209 7D 0 0.00000 -0.00013 0.00000 -0.00004 -0.00004 210 7D+1 -0.00003 0.00000 -0.00005 0.00000 0.00000 211 7D-1 0.00000 -0.00002 0.00000 -0.00022 -0.00024 212 7D+2 0.00000 -0.00006 0.00000 -0.00017 -0.00001 213 7D-2 -0.00004 0.00000 -0.00008 -0.00002 -0.00001 214 8D 0 0.00000 0.00004 0.00000 0.00005 0.00014 215 8D+1 -0.00012 0.00000 -0.00009 0.00000 0.00001 216 8D-1 -0.00001 0.00009 0.00000 -0.00012 -0.00023 217 8D+2 -0.00001 0.00015 0.00002 -0.00012 -0.00001 218 8D-2 -0.00020 0.00000 0.00014 -0.00002 0.00000 196 197 198 199 200 196 8D-2 0.11522 197 18 Ag 1S 0.00000 1.97609 198 2S 0.00001 0.00343 0.50165 199 3S -0.00003 0.00632 0.17395 0.17034 200 4PX -0.00009 0.00000 0.00000 0.00000 1.99581 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 0.00216 0.00000 0.00000 0.00000 0.00222 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 -0.00018 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 -0.00008 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 -0.00014 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 -0.00003 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 4PY 1.99816 202 4PZ 0.00000 1.99676 203 5PX 0.00000 0.00000 0.00303 204 5PY 0.00096 0.00000 0.00000 0.00869 205 5PZ 0.00000 0.00169 0.00000 0.00000 0.00472 206 6PX 0.00000 0.00000 0.00021 0.00000 0.00000 207 6PY -0.00019 0.00000 0.00000 0.00260 0.00000 208 6PZ 0.00000 -0.00016 0.00000 0.00000 0.00135 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 0.00310 207 6PY 0.00000 0.00448 208 6PZ 0.00000 0.00000 0.00335 209 7D 0 0.00000 0.00000 0.00000 1.49966 210 7D+1 0.00000 0.00000 0.00000 0.00000 1.50217 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 0.18200 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.18287 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 1.48821 212 7D+2 0.00000 1.49461 213 7D-2 0.00000 0.00000 1.49767 214 8D 0 0.00000 0.00000 0.00000 0.12307 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.12402 216 8D-1 0.17900 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.18081 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.18190 0.00000 0.00000 216 217 218 216 8D-1 0.12002 217 8D+2 0.00000 0.12189 218 8D-2 0.00000 0.00000 0.12311 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99813 0.99907 0.99907 0.00000 2 2S 0.76049 0.38037 0.38012 0.00025 3 3S 0.48031 0.24027 0.24004 0.00023 4 4PX 0.86605 0.43330 0.43274 0.00056 5 4PY 0.77899 0.38976 0.38923 0.00053 6 4PZ 0.93642 0.46847 0.46795 0.00053 7 5PX 0.10995 0.05488 0.05507 -0.00019 8 5PY 0.19276 0.09642 0.09634 0.00008 9 5PZ 0.04770 0.02339 0.02431 -0.00092 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.74801 0.37401 0.37400 0.00001 12 3S 0.51105 0.25548 0.25557 -0.00009 13 4PX 0.92309 0.46152 0.46157 -0.00005 14 4PY 0.78614 0.39295 0.39319 -0.00025 15 4PZ 0.91465 0.45731 0.45735 -0.00004 16 5PX 0.13129 0.06567 0.06562 0.00005 17 5PY 0.19532 0.09761 0.09771 -0.00010 18 5PZ -0.02616 -0.01315 -0.01301 -0.00013 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75564 0.37784 0.37780 0.00004 21 3S 0.50575 0.25293 0.25281 0.00012 22 4PX 0.89335 0.44673 0.44662 0.00011 23 4PY 0.75023 0.37557 0.37466 0.00091 24 4PZ 0.95200 0.47604 0.47596 0.00008 25 5PX -0.01142 -0.00569 -0.00573 0.00004 26 5PY 0.17651 0.08841 0.08811 0.00030 27 5PZ 0.14942 0.07472 0.07470 0.00002 28 4 C 1S 1.99820 0.99910 0.99910 0.00000 29 2S 0.74951 0.37474 0.37477 -0.00004 30 3S 0.51953 0.25973 0.25980 -0.00007 31 4PX 0.91696 0.45843 0.45853 -0.00010 32 4PY 0.78479 0.39223 0.39256 -0.00034 33 4PZ 0.92038 0.46019 0.46019 0.00000 34 5PX 0.06930 0.03462 0.03468 -0.00006 35 5PY 0.21634 0.10809 0.10825 -0.00016 36 5PZ 0.00103 0.00049 0.00054 -0.00005 37 5 C 1S 1.99816 0.99908 0.99908 0.00000 38 2S 0.76384 0.38218 0.38166 0.00051 39 3S 0.49571 0.24782 0.24789 -0.00008 40 4PX 0.90399 0.45263 0.45136 0.00127 41 4PY 0.74650 0.37355 0.37295 0.00059 42 4PZ 0.92495 0.46263 0.46232 0.00031 43 5PX 0.11375 0.05654 0.05721 -0.00066 44 5PY 0.16400 0.08204 0.08196 0.00009 45 5PZ 0.03687 0.01776 0.01911 -0.00135 46 6 N 1S 1.99873 0.99937 0.99937 0.00000 47 2S 0.85539 0.42752 0.42787 -0.00036 48 3S 0.75457 0.37721 0.37736 -0.00015 49 4PX 0.95483 0.47729 0.47753 -0.00024 50 4PY 0.90389 0.45166 0.45223 -0.00057 51 4PZ 1.12095 0.55990 0.56106 -0.00116 52 5PX -0.00161 -0.00041 -0.00120 0.00079 53 5PY 0.28113 0.14046 0.14067 -0.00021 54 5PZ 0.35332 0.17678 0.17654 0.00024 55 7 H 1S 0.52027 0.26012 0.26015 -0.00003 56 2S 0.23292 0.11643 0.11650 -0.00007 57 8 H 1S 0.52237 0.26121 0.26117 0.00004 58 2S 0.23061 0.11537 0.11524 0.00013 59 9 H 1S 0.51896 0.25948 0.25948 0.00000 60 2S 0.24118 0.12060 0.12058 0.00001 61 10 H 1S 0.51655 0.25828 0.25827 0.00000 62 2S 0.23293 0.11649 0.11644 0.00006 63 11 H 1S 0.51372 0.25681 0.25690 -0.00009 64 2S 0.20926 0.10488 0.10438 0.00051 65 12 Ag 1S 1.98532 0.99265 0.99267 -0.00002 66 2S 0.57344 0.28659 0.28685 -0.00027 67 3S 0.02249 0.00019 0.02231 -0.02212 68 4PX 1.99829 0.99923 0.99905 0.00018 69 4PY 1.99801 0.99900 0.99900 0.00000 70 4PZ 1.99947 0.99973 0.99974 -0.00001 71 5PX 0.14892 0.10666 0.04226 0.06440 72 5PY 0.03223 0.01676 0.01546 0.00130 73 5PZ 0.15131 0.07427 0.07704 -0.00277 74 6PX 0.03215 0.01303 0.01912 -0.00609 75 6PY 0.00596 0.00304 0.00291 0.00013 76 6PZ -0.03799 -0.02070 -0.01729 -0.00341 77 7D 0 1.65073 0.82456 0.82616 -0.00160 78 7D+1 1.67820 0.84308 0.83512 0.00797 79 7D-1 1.68604 0.84308 0.84296 0.00012 80 7D+2 1.68794 0.84346 0.84447 -0.00101 81 7D-2 1.69326 0.84624 0.84702 -0.00077 82 8D 0 0.28964 0.14498 0.14465 0.00033 83 8D+1 0.29504 0.14651 0.14853 -0.00202 84 8D-1 0.29442 0.14717 0.14726 -0.00009 85 8D+2 0.29431 0.14744 0.14686 0.00058 86 8D-2 0.29769 0.14915 0.14853 0.00062 87 13 Ag 1S 1.98864 0.99431 0.99433 -0.00002 88 2S 0.76340 0.51753 0.24588 0.27165 89 3S 0.35609 0.28271 0.07338 0.20933 90 4PX 1.99777 0.99879 0.99898 -0.00020 91 4PY 1.99777 0.99881 0.99895 -0.00014 92 4PZ 1.99766 0.99876 0.99889 -0.00013 93 5PX 0.07375 0.04336 0.03039 0.01297 94 5PY 0.01347 0.00709 0.00638 0.00072 95 5PZ 0.01772 0.00960 0.00812 0.00148 96 6PX 0.00017 0.00304 -0.00287 0.00591 97 6PY -0.00072 -0.00036 -0.00035 -0.00001 98 6PZ -0.00165 -0.00101 -0.00064 -0.00037 99 7D 0 1.68629 0.84149 0.84479 -0.00330 100 7D+1 1.66731 0.83182 0.83548 -0.00366 101 7D-1 1.69021 0.84313 0.84708 -0.00395 102 7D+2 1.68249 0.83946 0.84303 -0.00357 103 7D-2 1.68401 0.84002 0.84399 -0.00398 104 8D 0 0.30510 0.15450 0.15060 0.00390 105 8D+1 0.30152 0.15286 0.14866 0.00420 106 8D-1 0.30520 0.15458 0.15062 0.00395 107 8D+2 0.30015 0.15199 0.14816 0.00382 108 8D-2 0.30510 0.15459 0.15052 0.00407 109 14 Ag 1S 1.98659 0.99329 0.99330 -0.00001 110 2S 0.72162 0.37517 0.34645 0.02872 111 3S 0.09340 0.04158 0.05182 -0.01024 112 4PX 1.99806 0.99912 0.99894 0.00018 113 4PY 1.99790 0.99894 0.99896 -0.00002 114 4PZ 1.99761 0.99881 0.99880 0.00001 115 5PX 0.16352 0.11715 0.04637 0.07077 116 5PY 0.02454 0.01284 0.01170 0.00114 117 5PZ 0.03931 0.02085 0.01846 0.00239 118 6PX -0.01111 -0.01439 0.00328 -0.01768 119 6PY -0.00038 -0.00077 0.00039 -0.00116 120 6PZ -0.00579 -0.00326 -0.00254 -0.00072 121 7D 0 1.66831 0.83444 0.83387 0.00057 122 7D+1 1.67403 0.83836 0.83567 0.00269 123 7D-1 1.68817 0.84375 0.84442 -0.00067 124 7D+2 1.68236 0.84072 0.84164 -0.00091 125 7D-2 1.68983 0.84442 0.84542 -0.00100 126 8D 0 0.29966 0.15003 0.14963 0.00039 127 8D+1 0.29782 0.14886 0.14896 -0.00010 128 8D-1 0.30058 0.15056 0.15002 0.00054 129 8D+2 0.29700 0.14898 0.14801 0.00097 130 8D-2 0.29984 0.15047 0.14937 0.00111 131 15 Ag 1S 1.98627 0.99312 0.99314 -0.00002 132 2S 0.75228 0.39181 0.36047 0.03133 133 3S 0.05040 0.01543 0.03497 -0.01955 134 4PX 1.99837 0.99927 0.99910 0.00018 135 4PY 1.99794 0.99896 0.99898 -0.00002 136 4PZ 1.99799 0.99900 0.99899 0.00002 137 5PX 0.19837 0.12941 0.06896 0.06045 138 5PY 0.04500 0.02431 0.02069 0.00362 139 5PZ 0.06352 0.03608 0.02744 0.00865 140 6PX 0.08029 0.03211 0.04818 -0.01607 141 6PY -0.00354 -0.00423 0.00069 -0.00492 142 6PZ 0.01062 0.00640 0.00422 0.00217 143 7D 0 1.68291 0.84137 0.84154 -0.00017 144 7D+1 1.66415 0.83088 0.83327 -0.00239 145 7D-1 1.68874 0.84399 0.84476 -0.00077 146 7D+2 1.67667 0.83756 0.83911 -0.00155 147 7D-2 1.67467 0.83641 0.83826 -0.00184 148 8D 0 0.30096 0.15083 0.15013 0.00071 149 8D+1 0.29901 0.15004 0.14897 0.00108 150 8D-1 0.29738 0.14906 0.14832 0.00075 151 8D+2 0.29870 0.15001 0.14869 0.00131 152 8D-2 0.30045 0.15100 0.14945 0.00155 153 16 Ag 1S 1.98798 0.99398 0.99400 -0.00002 154 2S 0.76420 0.46062 0.30358 0.15704 155 3S 0.27689 0.19527 0.08162 0.11365 156 4PX 1.99762 0.99875 0.99887 -0.00012 157 4PY 1.99771 0.99881 0.99889 -0.00008 158 4PZ 1.99775 0.99883 0.99891 -0.00008 159 5PX 0.04243 0.02279 0.01964 0.00315 160 5PY 0.03620 0.01884 0.01736 0.00148 161 5PZ 0.02510 0.01326 0.01184 0.00141 162 6PX 0.00342 0.00373 -0.00031 0.00405 163 6PY 0.00245 0.00211 0.00034 0.00177 164 6PZ -0.00025 -0.00066 0.00042 -0.00108 165 7D 0 1.68783 0.84267 0.84516 -0.00250 166 7D+1 1.68382 0.84083 0.84299 -0.00216 167 7D-1 1.68372 0.84074 0.84298 -0.00224 168 7D+2 1.67387 0.83599 0.83787 -0.00188 169 7D-2 1.68069 0.83900 0.84169 -0.00269 170 8D 0 0.30282 0.15259 0.15023 0.00237 171 8D+1 0.30338 0.15286 0.15052 0.00234 172 8D-1 0.30178 0.15204 0.14974 0.00230 173 8D+2 0.30191 0.15211 0.14980 0.00230 174 8D-2 0.30347 0.15293 0.15054 0.00239 175 17 Ag 1S 1.98627 0.99313 0.99314 -0.00001 176 2S 0.73535 0.36771 0.36764 0.00007 177 3S 0.13001 0.05952 0.07048 -0.01096 178 4PX 1.99786 0.99894 0.99892 0.00002 179 4PY 1.99813 0.99909 0.99904 0.00005 180 4PZ 1.99803 0.99901 0.99902 0.00000 181 5PX 0.04028 0.02567 0.01461 0.01106 182 5PY 0.15616 0.08553 0.07063 0.01490 183 5PZ 0.09336 0.04644 0.04693 -0.00049 184 6PX 0.00460 0.00380 0.00081 0.00299 185 6PY 0.00877 -0.00037 0.00914 -0.00950 186 6PZ 0.01535 0.00617 0.00917 -0.00300 187 7D 0 1.68504 0.84249 0.84255 -0.00005 188 7D+1 1.68279 0.84183 0.84096 0.00086 189 7D-1 1.67196 0.83588 0.83608 -0.00020 190 7D+2 1.67660 0.83859 0.83801 0.00058 191 7D-2 1.67704 0.83890 0.83814 0.00076 192 8D 0 0.30153 0.15078 0.15074 0.00004 193 8D+1 0.29953 0.14970 0.14983 -0.00014 194 8D-1 0.29959 0.14986 0.14973 0.00013 195 8D+2 0.30287 0.15143 0.15144 -0.00001 196 8D-2 0.29975 0.14986 0.14989 -0.00003 197 18 Ag 1S 1.98790 0.99395 0.99395 0.00000 198 2S 0.84429 0.43051 0.41378 0.01673 199 3S 0.38585 0.19930 0.18654 0.01276 200 4PX 1.99767 0.99883 0.99884 -0.00001 201 4PY 1.99746 0.99873 0.99874 -0.00001 202 4PZ 1.99757 0.99878 0.99879 -0.00001 203 5PX 0.01179 0.00626 0.00553 0.00073 204 5PY 0.02312 0.01149 0.01163 -0.00014 205 5PZ 0.01268 0.00636 0.00631 0.00005 206 6PX 0.00105 0.00068 0.00037 0.00031 207 6PY 0.00411 0.00245 0.00166 0.00079 208 6PZ 0.00198 0.00087 0.00111 -0.00024 209 7D 0 1.68311 0.84144 0.84167 -0.00023 210 7D+1 1.68589 0.84284 0.84305 -0.00021 211 7D-1 1.67180 0.83576 0.83604 -0.00029 212 7D+2 1.67832 0.83900 0.83931 -0.00031 213 7D-2 1.68120 0.84055 0.84065 -0.00009 214 8D 0 0.30881 0.15453 0.15428 0.00025 215 8D+1 0.30915 0.15470 0.15445 0.00025 216 8D-1 0.30583 0.15304 0.15279 0.00025 217 8D+2 0.30746 0.15386 0.15360 0.00026 218 8D-2 0.30917 0.15470 0.15447 0.00023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242773 0.462749 -0.070598 -0.021515 -0.183047 0.432461 2 C 0.462749 5.068436 0.519320 -0.051737 -0.021643 -0.048653 3 C -0.070598 0.519320 5.016228 0.513820 -0.067458 -0.033456 4 C -0.021515 -0.051737 0.513820 5.054823 0.455773 -0.044628 5 C -0.183047 -0.021643 -0.067458 0.455773 5.287392 0.409275 6 N 0.432461 -0.048653 -0.033456 -0.044628 0.409275 6.453208 7 H 0.003999 -0.026363 0.326232 -0.024008 0.004381 -0.000163 8 H 0.329254 -0.041358 0.004777 -0.000765 0.004991 -0.024505 9 H -0.018323 0.317203 -0.017844 0.003538 0.000679 0.003485 10 H 0.000676 0.003882 -0.023039 0.319392 -0.018927 0.003527 11 H 0.004011 -0.000671 0.005198 -0.034233 0.319593 -0.024399 12 Ag -0.006690 -0.001225 -0.003842 0.001414 -0.016130 0.092905 13 Ag -0.001842 0.001227 -0.000202 0.000453 -0.002753 0.003715 14 Ag 0.000333 -0.000106 -0.000113 -0.000239 0.000704 -0.005398 15 Ag -0.003222 0.000516 0.000372 0.000792 0.005627 0.005004 16 Ag 0.000040 0.000033 -0.000038 -0.000026 -0.000249 0.000346 17 Ag 0.000224 -0.000317 -0.000123 -0.000558 -0.012783 -0.002050 18 Ag -0.000483 0.000284 0.000418 0.003743 -0.017664 0.000524 7 8 9 10 11 12 1 C 0.003999 0.329254 -0.018323 0.000676 0.004011 -0.006690 2 C -0.026363 -0.041358 0.317203 0.003882 -0.000671 -0.001225 3 C 0.326232 0.004777 -0.017844 -0.023039 0.005198 -0.003842 4 C -0.024008 -0.000765 0.003538 0.319392 -0.034233 0.001414 5 C 0.004381 0.004991 0.000679 -0.018927 0.319593 -0.016130 6 N -0.000163 -0.024505 0.003485 0.003527 -0.024399 0.092905 7 H 0.471783 -0.000068 -0.001574 -0.001666 -0.000056 0.000747 8 H -0.000068 0.472173 0.001087 0.000002 -0.000093 0.011182 9 H -0.001574 0.001087 0.470417 -0.000085 0.000002 0.001745 10 H -0.001666 0.000002 -0.000085 0.458459 0.000606 -0.000187 11 H -0.000056 -0.000093 0.000002 0.000606 0.425995 0.003565 12 Ag 0.000747 0.011182 0.001745 -0.000187 0.003565 18.459448 13 Ag 0.000010 -0.003311 -0.000284 0.000021 0.000273 0.063882 14 Ag 0.000010 -0.000791 0.000015 0.000011 0.000231 0.084292 15 Ag -0.000087 0.000284 0.000125 0.000011 -0.003642 0.051120 16 Ag 0.000005 -0.000025 -0.000001 0.000097 0.000010 0.011236 17 Ag -0.000081 0.000093 0.000009 0.002455 0.012644 0.019294 18 Ag 0.000088 0.000050 -0.000056 0.004243 0.013946 0.004103 13 14 15 16 17 18 1 C -0.001842 0.000333 -0.003222 0.000040 0.000224 -0.000483 2 C 0.001227 -0.000106 0.000516 0.000033 -0.000317 0.000284 3 C -0.000202 -0.000113 0.000372 -0.000038 -0.000123 0.000418 4 C 0.000453 -0.000239 0.000792 -0.000026 -0.000558 0.003743 5 C -0.002753 0.000704 0.005627 -0.000249 -0.012783 -0.017664 6 N 0.003715 -0.005398 0.005004 0.000346 -0.002050 0.000524 7 H 0.000010 0.000010 -0.000087 0.000005 -0.000081 0.000088 8 H -0.003311 -0.000791 0.000284 -0.000025 0.000093 0.000050 9 H -0.000284 0.000015 0.000125 -0.000001 0.000009 -0.000056 10 H 0.000021 0.000011 0.000011 0.000097 0.002455 0.004243 11 H 0.000273 0.000231 -0.003642 0.000010 0.012644 0.013946 12 Ag 0.063882 0.084292 0.051120 0.011236 0.019294 0.004103 13 Ag 18.967065 0.072123 0.032396 0.001915 -0.003389 0.000149 14 Ag 0.072123 18.628500 0.113988 -0.001785 0.011088 0.000005 15 Ag 0.032396 0.113988 18.699678 0.118198 0.027064 0.012939 16 Ag 0.001915 -0.001785 0.118198 18.832916 0.095062 -0.002953 17 Ag -0.003389 0.011088 0.027064 0.095062 18.683569 0.228676 18 Ag 0.000149 0.000005 0.012939 -0.002953 0.228676 18.958198 Mulliken atomic charges: 1 1 C -0.170798 2 C -0.181578 3 C -0.169652 4 C -0.176037 5 C -0.147763 6 N -0.221199 7 H 0.246810 8 H 0.247022 9 H 0.239861 10 H 0.250520 11 H 0.277019 12 Ag 0.223140 13 Ag -0.131448 14 Ag 0.097131 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076224 2 C 0.058283 3 C 0.077158 4 C 0.074484 5 C 0.129256 6 N -0.221199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.223140 13 Ag -0.131448 14 Ag 0.097131 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006700 -0.001190 0.000034 -0.000009 -0.000012 -0.000918 2 C -0.001190 0.000489 -0.000396 0.000035 0.000012 0.000103 3 C 0.000034 -0.000396 0.001971 0.000089 -0.000062 0.000053 4 C -0.000009 0.000035 0.000089 -0.001089 -0.000283 0.000126 5 C -0.000012 0.000012 -0.000062 -0.000283 0.008738 -0.000890 6 N -0.000918 0.000103 0.000053 0.000126 -0.000890 -0.004213 7 H -0.000006 -0.000009 -0.000005 -0.000023 0.000009 0.000000 8 H -0.000743 0.000090 -0.000023 -0.000001 0.000028 0.000212 9 H -0.000031 0.000059 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000004 -0.000007 0.000001 0.000056 -0.000108 0.000003 11 H 0.000000 -0.000011 0.000001 0.000048 -0.001064 0.000139 12 Ag -0.000031 -0.000017 0.000046 0.000136 -0.004186 0.003607 13 Ag -0.003000 0.000235 -0.000032 -0.000043 0.000653 0.000032 14 Ag 0.000433 -0.000045 0.000012 0.000020 -0.000353 0.000303 15 Ag -0.000259 0.000087 -0.000043 0.000000 0.000371 -0.000423 16 Ag 0.000014 -0.000001 -0.000005 -0.000013 0.000246 -0.000016 17 Ag 0.000095 -0.000018 -0.000010 0.000078 -0.000865 0.000144 18 Ag -0.000001 -0.000023 0.000003 0.000065 -0.001549 0.000090 7 8 9 10 11 12 1 C -0.000006 -0.000743 -0.000031 -0.000004 0.000000 -0.000031 2 C -0.000009 0.000090 0.000059 -0.000007 -0.000011 -0.000017 3 C -0.000005 -0.000023 -0.000005 0.000001 0.000001 0.000046 4 C -0.000023 -0.000001 -0.000001 0.000056 0.000048 0.000136 5 C 0.000009 0.000028 -0.000002 -0.000108 -0.001064 -0.004186 6 N 0.000000 0.000212 -0.000004 0.000003 0.000139 0.003607 7 H -0.000070 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000173 -0.000003 0.000000 -0.000001 -0.000255 9 H 0.000000 -0.000003 0.000001 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000015 0.000014 0.000028 11 H 0.000000 -0.000001 0.000000 0.000014 -0.000114 0.000607 12 Ag -0.000001 -0.000255 -0.000020 0.000028 0.000607 0.029178 13 Ag 0.000000 0.001122 0.000019 0.000002 -0.000045 -0.023286 14 Ag 0.000000 -0.000140 -0.000002 0.000000 0.000035 0.009294 15 Ag -0.000001 0.000079 0.000004 -0.000019 -0.000016 0.020972 16 Ag 0.000000 -0.000002 0.000000 -0.000002 -0.000075 -0.006517 17 Ag -0.000001 -0.000020 -0.000001 -0.000026 0.000256 0.003096 18 Ag 0.000004 -0.000003 0.000000 0.000106 0.000641 0.002806 13 14 15 16 17 18 1 C -0.003000 0.000433 -0.000259 0.000014 0.000095 -0.000001 2 C 0.000235 -0.000045 0.000087 -0.000001 -0.000018 -0.000023 3 C -0.000032 0.000012 -0.000043 -0.000005 -0.000010 0.000003 4 C -0.000043 0.000020 0.000000 -0.000013 0.000078 0.000065 5 C 0.000653 -0.000353 0.000371 0.000246 -0.000865 -0.001549 6 N 0.000032 0.000303 -0.000423 -0.000016 0.000144 0.000090 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000004 8 H 0.001122 -0.000140 0.000079 -0.000002 -0.000020 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000019 -0.000002 -0.000026 0.000106 11 H -0.000045 0.000035 -0.000016 -0.000075 0.000256 0.000641 12 Ag -0.023286 0.009294 0.020972 -0.006517 0.003096 0.002806 13 Ag 0.586773 -0.054352 -0.004082 0.000902 -0.002008 -0.000221 14 Ag -0.054352 0.076528 0.048404 -0.006550 0.002984 0.000396 15 Ag -0.004082 0.048404 0.024686 -0.019247 -0.005692 -0.000316 16 Ag 0.000902 -0.006550 -0.019247 0.308267 0.008693 -0.004291 17 Ag -0.002008 0.002984 -0.005692 0.008693 0.001001 -0.000635 18 Ag -0.000221 0.000396 -0.000316 -0.004291 -0.000635 0.033992 Mulliken atomic spin densities: 1 1 C 0.001074 2 C -0.000608 3 C 0.001628 4 C -0.000810 5 C 0.000682 6 N -0.001653 7 H -0.000101 8 H 0.000168 9 H 0.000012 10 H 0.000061 11 H 0.000413 12 Ag 0.035457 13 Ag 0.502668 14 Ag 0.076967 15 Ag 0.064503 16 Ag 0.281403 17 Ag 0.007070 18 Ag 0.031064 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 22173.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3807 Y= -1.6581 Z= 2.9456 Tot= 6.3543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -215.9155 YY= -180.9394 ZZ= -165.7879 XY= -13.4247 XZ= 9.6191 YZ= 7.7193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3679 YY= 6.6082 ZZ= 21.7597 XY= -13.4247 XZ= 9.6191 YZ= 7.7193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2418.0907 YYY= -134.1879 ZZZ= 1336.6932 XYY= -738.9152 XXY= -158.4203 XXZ= 519.4210 XZZ= -694.8919 YZZ= -53.7655 YYZ= 477.9145 XYZ= 41.9662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26229.7403 YYYY= -1942.0256 ZZZZ=-11759.1066 XXXY= -1652.0921 XXXZ= 5721.5950 YYYX= -755.9534 YYYZ= -507.8001 ZZZX= 5272.5482 ZZZY= -404.0006 XXYY= -4541.0666 XXZZ= -6175.8328 YYZZ= -2418.2589 XXYZ= 101.8053 YYXZ= 1877.8753 ZZXY= -309.7836 N-N= 1.763648392433D+03 E-N=-6.296367394624D+03 KE= 6.246181885208D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27891 3.49655 84 O -0.27540 3.44560 85 O -0.25311 0.96560 86 O -0.22243 0.59081 87 O -0.17040 0.50700 88 O -0.15792 0.50323 89 V -0.08891 0.60069 90 V -0.07656 1.47110 91 V -0.06762 0.52405 92 V -0.05863 0.51150 93 V -0.05426 1.35007 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27863 3.49713 84 O -0.27499 3.45878 85 O -0.24687 0.86446 86 O -0.21560 0.59338 87 O -0.16510 0.47351 88 V -0.12091 0.51829 89 V -0.08547 0.59700 90 V -0.07625 1.48900 91 V -0.06372 0.50372 92 V -0.05429 1.31885 93 V -0.05131 0.50191 Total kinetic energy from orbitals= 6.246181885208D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00176 1.98157 0.70707 0.66098 2 C(13) 0.00019 0.21516 0.07677 0.07177 3 C(13) 0.00024 0.26524 0.09465 0.08848 4 C(13) -0.00022 -0.24555 -0.08762 -0.08191 5 C(13) 0.00292 3.28474 1.17208 1.09567 6 N(14) -0.00351 -1.13463 -0.40487 -0.37847 7 H(1) -0.00002 -0.11148 -0.03978 -0.03719 8 H(1) 0.00006 0.26321 0.09392 0.08780 9 H(1) 0.00000 -0.00459 -0.00164 -0.00153 10 H(1) 0.00000 0.01201 0.00429 0.00401 11 H(1) -0.00005 -0.24471 -0.08732 -0.08163 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00917 -0.00327 -0.00306 14 Ag(107 0.00000 -0.00053 -0.00019 -0.00018 15 Ag(107 0.00000 -0.00046 -0.00017 -0.00015 16 Ag(107 0.00003 -0.00529 -0.00189 -0.00176 17 Ag(107 0.00000 0.00001 0.00000 0.00000 18 Ag(107 0.00000 -0.00032 -0.00011 -0.00011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000416 -0.001151 0.001567 2 Atom -0.000135 -0.000933 0.001069 3 Atom -0.000905 0.001103 -0.000198 4 Atom -0.000105 -0.001021 0.001126 5 Atom 0.001401 -0.001283 -0.000118 6 Atom 0.002428 -0.001052 -0.001376 7 Atom -0.000242 -0.000263 0.000505 8 Atom -0.000745 -0.001321 0.002066 9 Atom -0.000202 -0.000431 0.000632 10 Atom -0.000165 -0.000336 0.000501 11 Atom -0.000003 -0.000847 0.000850 12 Atom 0.011012 -0.010768 -0.000244 13 Atom -0.015531 0.002615 0.012916 14 Atom 0.004062 -0.011573 0.007511 15 Atom 0.004332 -0.008660 0.004329 16 Atom -0.007930 0.006591 0.001339 17 Atom -0.000298 0.004438 -0.004140 18 Atom -0.000474 -0.000381 0.000855 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001000 0.001636 -0.000702 2 Atom 0.000211 -0.000396 0.000565 3 Atom -0.000547 0.000031 -0.000302 4 Atom 0.000453 -0.000069 0.000685 5 Atom -0.001809 -0.001671 0.001004 6 Atom 0.000939 0.000578 -0.000250 7 Atom -0.000039 -0.000104 0.000130 8 Atom 0.000289 0.000158 -0.000115 9 Atom -0.000007 -0.000212 0.000020 10 Atom 0.000048 -0.000075 0.000247 11 Atom 0.000746 -0.000330 0.000644 12 Atom -0.005348 -0.008521 0.003727 13 Atom 0.002726 -0.001453 0.001631 14 Atom 0.001423 0.018354 0.001231 15 Atom -0.001657 0.004098 0.001037 16 Atom 0.000319 -0.003302 0.005080 17 Atom -0.006443 -0.001992 0.003515 18 Atom 0.002329 0.001932 0.001792 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.256 -0.091 -0.086 0.6686 0.7243 -0.1682 1 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 -0.5485 0.6332 0.5461 Bcc 0.0028 0.376 0.134 0.125 0.5020 -0.2729 0.8207 Baa -0.0012 -0.158 -0.056 -0.053 -0.2928 0.9137 -0.2816 2 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9281 0.3425 0.1461 Bcc 0.0013 0.174 0.062 0.058 -0.2300 0.2186 0.9483 Baa -0.0010 -0.140 -0.050 -0.047 0.9659 0.2532 0.0542 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 -0.1012 0.1765 0.9791 Bcc 0.0013 0.175 0.062 0.058 -0.2383 0.9512 -0.1961 Baa -0.0014 -0.185 -0.066 -0.062 -0.3353 0.9065 -0.2566 4 C(13) Bbb 0.0001 0.007 0.003 0.002 0.9411 0.3092 -0.1372 Bcc 0.0013 0.178 0.064 0.059 0.0450 0.2875 0.9567 Baa -0.0022 -0.297 -0.106 -0.099 0.4019 0.9084 -0.1148 5 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 0.4871 -0.1060 0.8669 Bcc 0.0034 0.455 0.162 0.152 0.7754 -0.4044 -0.4850 Baa -0.0018 -0.068 -0.024 -0.023 -0.2398 0.5957 0.7666 6 N(14) Bbb -0.0010 -0.038 -0.013 -0.013 -0.1052 0.7690 -0.6305 Bcc 0.0027 0.105 0.038 0.035 0.9651 0.2319 0.1218 Baa -0.0003 -0.158 -0.056 -0.053 0.4804 0.8735 -0.0790 7 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 0.8661 -0.4584 0.1993 Bcc 0.0005 0.289 0.103 0.096 -0.1379 0.1642 0.9767 Baa -0.0014 -0.773 -0.276 -0.258 -0.3884 0.9203 0.0476 8 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.9200 0.3902 -0.0374 Bcc 0.0021 1.109 0.396 0.370 0.0530 -0.0292 0.9982 Baa -0.0004 -0.230 -0.082 -0.077 0.0190 0.9997 -0.0146 9 H(1) Bbb -0.0003 -0.135 -0.048 -0.045 0.9722 -0.0151 0.2337 Bcc 0.0007 0.365 0.130 0.122 -0.2334 0.0187 0.9722 Baa -0.0004 -0.225 -0.080 -0.075 -0.2545 0.9288 -0.2692 10 H(1) Bbb -0.0002 -0.081 -0.029 -0.027 0.9636 0.2670 0.0104 Bcc 0.0006 0.306 0.109 0.102 -0.0816 0.2568 0.9630 Baa -0.0015 -0.802 -0.286 -0.268 -0.4763 0.8288 -0.2937 11 H(1) Bbb 0.0004 0.229 0.082 0.076 0.8739 0.4830 -0.0542 Bcc 0.0011 0.573 0.204 0.191 -0.0970 0.2825 0.9544 Baa -0.0123 0.268 0.096 0.089 0.1522 0.9696 -0.1915 12 Ag(107 Bbb -0.0048 0.103 0.037 0.034 0.4974 0.0923 0.8626 Bcc 0.0171 -0.371 -0.132 -0.124 0.8541 -0.2265 -0.4682 Baa -0.0160 0.348 0.124 0.116 0.9871 -0.1494 0.0580 13 Ag(107 Bbb 0.0028 -0.061 -0.022 -0.020 0.1560 0.9784 -0.1356 Bcc 0.0132 -0.287 -0.102 -0.096 -0.0365 0.1429 0.9891 Baa -0.0127 0.275 0.098 0.092 0.7298 -0.2119 -0.6500 14 Ag(107 Bbb -0.0116 0.252 0.090 0.084 0.1226 0.9759 -0.1805 Bcc 0.0243 -0.528 -0.188 -0.176 0.6725 0.0520 0.7382 Baa -0.0091 0.197 0.070 0.066 0.1593 0.9793 -0.1246 15 Ag(107 Bbb 0.0006 -0.014 -0.005 -0.005 -0.6846 0.2005 0.7008 Bcc 0.0084 -0.183 -0.065 -0.061 0.7113 -0.0263 0.7024 Baa -0.0092 0.200 0.071 0.067 0.9264 -0.1319 0.3527 16 Ag(107 Bbb -0.0006 0.012 0.004 0.004 -0.3669 -0.5271 0.7665 Bcc 0.0098 -0.213 -0.076 -0.071 -0.0848 0.8395 0.5367 Baa -0.0055 0.119 0.042 0.040 -0.2522 -0.4649 0.8487 17 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.7996 0.3937 0.4534 Bcc 0.0101 -0.219 -0.078 -0.073 -0.5449 0.7930 0.2725 Baa -0.0028 0.060 0.021 0.020 0.7356 -0.6748 -0.0586 18 Ag(107 Bbb -0.0013 0.028 0.010 0.009 -0.3963 -0.4990 0.7707 Bcc 0.0041 -0.088 -0.031 -0.029 0.5494 0.5437 0.6345 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 12:28:03 2008, MaxMem= 62914560 cpu: 3.4 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M69\FOpt\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VNAMENSKIY\18-May-2008\0 \\#P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) SCF(Tight,MaxCycles=90 0) Freq=Raman Output=WFN Int=FineGrid nosymm # Pop=Regular Geom=AllChe ck\\p7Ag_D_01.wfn\\0,2\C,1.0149045832,0.0153033306,-0.2881716322\C,0.7 984606745,0.2369616802,1.0801707572\C,1.8098266559,0.8596890287,1.8376 724111\C,3.0032180893,1.2374834908,1.1967807248\C,3.1510980778,0.98233 88081,-0.1763174166\N,2.1723530764,0.3808058781,-0.9074863716\H,1.6694 677695,1.044815464,2.8991002489\H,0.2602316513,-0.4568054508,-0.908853 0359\H,-0.1385876722,-0.0705723338,1.5334881517\H,3.8138542653,1.71930 98979,1.7343653356\H,4.0640369462,1.262002226,-0.6955339518\Ag,2.47059 04705,-0.0130177023,-3.1089535603\Ag,0.2746794866,-0.0168368218,-4.936 1302551\Ag,2.9040947994,-0.6203637583,-5.7070528926\Ag,5.1751595614,-0 .7076238078,-4.072431658\Ag,7.6915976855,-1.5737443611,-3.4485088519\A g,6.823338296,0.7870057166,-2.2139526373\Ag,6.7004015833,2.9537717149, -0.674584366\\Version=IA32L-G03RevD.01\HF=-1268.8412999\S2=0.758674\S2 -1=0.\S2A=0.750032\RMSD=6.940e-09\RMSF=3.450e-06\Thermal=0.\Dipole=-2. 116923,-0.6523332,1.158885\PG=C01 [X(C5H5Ag7N1)]\\@ Writing a WFN file to p7Ag_D_01.wfn. IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Leave Link 9999 at Sun May 18 12:28:06 2008, MaxMem= 62914560 cpu: 2.4 Job cpu time: 0 days 0 hours 49 minutes 3.6 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun May 18 12:28:07 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/6=900,7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,7=900,32=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; 1/6=900,38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,7=900,32=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; 1/6=900,38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Sun May 18 12:28:08 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) ------------- p7Ag_D_01.wfn ------------- Redundant internal coordinates taken from checkpoint file: p7Ag_D_01.chk Charge = 0 Multiplicity = 2 C,0,1.0149045832,0.0153033306,-0.2881716322 C,0,0.7984606745,0.2369616802,1.0801707572 C,0,1.8098266559,0.8596890287,1.8376724111 C,0,3.0032180893,1.2374834908,1.1967807248 C,0,3.1510980778,0.9823388081,-0.1763174166 N,0,2.1723530764,0.3808058781,-0.9074863716 H,0,1.6694677695,1.044815464,2.8991002489 H,0,0.2602316513,-0.4568054508,-0.9088530359 H,0,-0.1385876722,-0.0705723338,1.5334881517 H,0,3.8138542653,1.7193098979,1.7343653356 H,0,4.0640369462,1.262002226,-0.6955339518 Ag,0,2.4705904705,-0.0130177023,-3.1089535603 Ag,0,0.2746794866,-0.0168368218,-4.9361302551 Ag,0,2.9040947994,-0.6203637583,-5.7070528926 Ag,0,5.1751595614,-0.7076238078,-4.072431658 Ag,0,7.6915976855,-1.5737443611,-3.4485088519 Ag,0,6.823338296,0.7870057166,-2.2139526373 Ag,0,6.7004015833,2.9537717149,-0.674584366 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 Sun May 18 12:28:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3627 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4087 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4044 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3618 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2562 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.8567 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.7031 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.8058 calculate D2E/DX2 analytically ! ! R16 R(14,15) 2.7995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 2.7335 calculate D2E/DX2 analytically ! ! R18 R(16,17) 2.802 calculate D2E/DX2 analytically ! ! R19 R(17,18) 2.6608 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1364 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.2838 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.5796 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9165 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7196 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3638 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.878 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5219 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.6001 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.086 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8221 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.0919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9736 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.5821 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.4442 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.0094 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.5921 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.3977 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 121.5148 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 176.5999 calculate D2E/DX2 analytically ! ! A21 A(12,14,15) 64.9061 calculate D2E/DX2 analytically ! ! A22 A(13,14,15) 127.3378 calculate D2E/DX2 analytically ! ! A23 A(14,15,16) 152.8696 calculate D2E/DX2 analytically ! ! A24 A(15,16,17) 63.1497 calculate D2E/DX2 analytically ! ! A25 A(16,17,18) 162.8096 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.111 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9728 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.7003 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2159 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0824 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5977 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7372 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.5826 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0454 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.9445 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9602 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0297 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0426 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9377 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.9674 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0724 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0736 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.858 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9715 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.04 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0115 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.6922 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.9221 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.2413 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 31.0626 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) -95.3491 calculate D2E/DX2 analytically ! ! D27 D(5,6,12,13) -149.2617 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,14) 84.3266 calculate D2E/DX2 analytically ! ! D29 D(6,12,14,15) -51.1465 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,16) 155.8688 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 154.9243 calculate D2E/DX2 analytically ! ! D32 D(14,15,16,17) 159.7016 calculate D2E/DX2 analytically ! ! D33 D(15,16,17,18) 175.7895 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 18 12:28:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun May 18 12:28:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014905 0.015303 -0.288172 2 6 0 0.798461 0.236962 1.080171 3 6 0 1.809827 0.859689 1.837672 4 6 0 3.003218 1.237483 1.196781 5 6 0 3.151098 0.982339 -0.176317 6 7 0 2.172353 0.380806 -0.907486 7 1 0 1.669468 1.044815 2.899100 8 1 0 0.260232 -0.456805 -0.908853 9 1 0 -0.138588 -0.070572 1.533488 10 1 0 3.813854 1.719310 1.734365 11 1 0 4.064037 1.262002 -0.695534 12 47 0 2.470590 -0.013018 -3.108954 13 47 0 0.274679 -0.016837 -4.936130 14 47 0 2.904095 -0.620364 -5.707053 15 47 0 5.175160 -0.707624 -4.072432 16 47 0 7.691598 -1.573744 -3.448509 17 47 0 6.823338 0.787006 -2.213953 18 47 0 6.700402 2.953772 -0.674584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.421591 1.408708 0.000000 4 C 2.766261 2.423963 1.406291 0.000000 5 C 2.347550 2.769342 2.422851 1.404409 0.000000 6 N 1.362655 2.420548 2.810098 2.419127 1.361761 7 H 3.412777 2.172507 1.086555 2.171152 3.414283 8 H 1.085202 2.174217 3.417280 3.850751 3.311322 9 H 2.157861 1.085419 2.180420 3.419843 3.854100 10 H 3.850768 3.423146 2.183059 1.085488 2.152459 11 H 3.319248 3.855882 3.414741 2.169514 1.086855 12 Ag 3.174371 4.517441 5.066294 4.515174 3.170833 13 Ag 4.706643 6.044389 7.000670 6.828678 5.650483 14 Ag 5.773854 7.157870 7.766007 7.150129 5.763567 15 Ag 5.670182 6.826203 6.979346 6.022074 4.704520 16 Ag 7.555861 8.444106 8.274089 7.173745 6.152799 17 Ag 6.167825 6.888610 6.446414 5.140948 4.204219 18 Ag 6.411613 6.730017 5.883395 4.485178 4.090522 6 7 8 9 10 6 N 0.000000 7 H 3.896653 0.000000 8 H 2.087535 4.329125 0.000000 9 H 3.391540 2.525480 2.504648 0.000000 10 H 3.386074 2.531787 4.934604 4.343481 0.000000 11 H 2.097594 4.324642 4.179562 4.940278 2.485183 12 Ag 2.256214 6.152846 3.150091 5.325729 5.316301 13 Ag 4.470935 8.028909 4.051264 6.483027 7.748256 14 Ag 4.957179 8.852288 5.480829 7.873095 7.853435 15 Ag 4.496488 7.997698 5.850441 7.750360 6.439103 16 Ag 6.382721 9.133184 7.932377 9.401682 7.262457 17 Ag 4.848042 7.264445 6.806227 7.952809 5.051277 18 Ag 5.213216 6.459538 7.291276 7.797052 3.957157 11 12 13 14 15 11 H 0.000000 12 Ag 3.160592 0.000000 13 Ag 5.829006 2.856679 0.000000 14 Ag 5.477599 2.703131 2.805778 0.000000 15 Ag 4.064168 2.953889 5.023730 2.799524 0.000000 16 Ag 5.364655 5.459861 7.723189 5.378675 2.733479 17 Ag 3.185116 4.515249 7.137321 5.435339 2.899027 18 Ag 3.132561 5.711330 8.262880 7.246525 5.222791 16 17 18 16 Ag 0.000000 17 Ag 2.801989 0.000000 18 Ag 5.401438 2.660760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349696 0.0760444 0.0551401 Leave Link 202 at Sun May 18 12:28:11 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 12:28:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 12:28:35 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 18 12:28:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: p7Ag_D_01.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 12:28:38 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84129985171 DIIS: error= 1.73D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84129985171 IErMin= 1 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=1.22D-07 OVMax= 2.78D-07 SCF Done: E(UB+HF-LYP) = -1268.84129985 A.U. after 1 cycles Convg = 0.4648D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181882600D+02 PE=-6.296367394363D+03 EE= 2.639259513818D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Sun May 18 12:31:22 2008, MaxMem= 62914560 cpu: 163.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.69007216D-01 **** Warning!!: The smallest beta delta epsilon is 0.44192476D-01 Leave Link 801 at Sun May 18 12:31:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 12:32:09 2008, MaxMem= 62914560 cpu: 36.2 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 18 12:32:10 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 13:17:29 2008, MaxMem= 62914560 cpu: 2709.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914441 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 57 degrees of freedom in the 1st order CPHF. 56 vectors were produced by pass 0. AX will form 56 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. 47 vectors were produced by pass 6. 5 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 385 with in-core refinement. Isotropic polarizability for W= 0.000000 486.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 14:46:01 2008, MaxMem= 62914560 cpu: 5292.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39890 -10.27431 -10.26639 -10.25354 -10.24537 Alpha occ. eigenvalues -- -10.24073 -3.61631 -3.61457 -3.59964 -3.59926 Alpha occ. eigenvalues -- -3.59292 -3.58241 -3.56234 -2.25752 -2.25552 Alpha occ. eigenvalues -- -2.25381 -2.25338 -2.25321 -2.25033 -2.23990 Alpha occ. eigenvalues -- -2.23935 -2.23817 -2.23739 -2.23634 -2.23532 Alpha occ. eigenvalues -- -2.23318 -2.23115 -2.22941 -2.22282 -2.22051 Alpha occ. eigenvalues -- -2.21874 -2.20299 -2.19964 -2.19906 -0.99423 Alpha occ. eigenvalues -- -0.84513 -0.80608 -0.67354 -0.66857 -0.56995 Alpha occ. eigenvalues -- -0.52344 -0.50719 -0.47243 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eigenvalues -- 0.79862 0.81078 0.82640 0.84027 0.84484 Beta virt. eigenvalues -- 0.86408 0.86752 0.89272 0.91014 0.94431 Beta virt. eigenvalues -- 0.96085 1.02363 1.03458 1.05506 1.08161 Beta virt. eigenvalues -- 1.09042 1.10909 1.11221 1.14980 1.18486 Beta virt. eigenvalues -- 1.22717 1.27300 1.39299 1.44579 1.53664 Beta virt. eigenvalues -- 1.68630 1.79407 1.81538 1.98781 2.21895 Beta virt. eigenvalues -- 2.95307 Alpha Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.27891 -0.27540 -0.25311 -0.22243 -0.17040 1 1 C 1S -0.00464 -0.00161 -0.00429 -0.00066 0.00566 2 2S 0.01177 0.00417 0.01034 0.00160 -0.01502 3 3S 0.01532 0.00601 -0.00326 0.01712 -0.04625 4 4PX 0.01399 0.00856 0.03038 -0.01927 -0.00122 5 4PY 0.00210 -0.00368 0.00751 -0.00275 -0.00950 6 4PZ -0.03035 -0.00864 -0.02812 -0.00286 0.01926 7 5PX -0.00281 -0.00101 -0.00672 -0.01275 -0.00719 8 5PY -0.00107 -0.00351 -0.00433 -0.00075 -0.00236 9 5PZ -0.00310 -0.00044 -0.00798 0.00529 0.02535 10 2 C 1S 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-0.01738 0.05929 -0.03438 208 6PZ -0.00663 0.01398 -0.00831 0.08518 -0.03704 209 7D 0 0.00584 0.00051 -0.00237 0.00590 -0.00098 210 7D+1 0.00937 0.01207 -0.00185 0.00372 -0.00059 211 7D-1 0.00724 0.01503 -0.00598 0.04228 -0.00716 212 7D+2 0.00098 -0.00947 0.01311 -0.02616 -0.00252 213 7D-2 0.01452 0.01476 -0.00238 0.00125 0.00458 214 8D 0 0.00202 0.00002 0.00041 0.00159 -0.00150 215 8D+1 0.00293 0.00221 -0.00023 -0.00073 0.00196 216 8D-1 -0.00052 0.00636 -0.00428 0.01484 -0.00148 217 8D+2 0.00134 -0.00429 0.00207 -0.00939 0.00030 218 8D-2 0.00405 0.00387 0.00006 0.00054 0.00090 93 V EIGENVALUES -- -0.05131 1 1 C 1S 0.00365 2 2S -0.00779 3 3S -0.03268 4 4PX 0.03490 5 4PY -0.08811 6 4PZ 0.02819 7 5PX 0.03215 8 5PY -0.07897 9 5PZ 0.03431 10 2 C 1S -0.00069 11 2S 0.00239 12 3S -0.00310 13 4PX -0.02166 14 4PY 0.04804 15 4PZ -0.02201 16 5PX -0.02467 17 5PY 0.04973 18 5PZ -0.02583 19 3 C 1S -0.00153 20 2S 0.00253 21 3S 0.02982 22 4PX -0.01111 23 4PY 0.03337 24 4PZ -0.01153 25 5PX -0.01067 26 5PY 0.03879 27 5PZ -0.00479 28 4 C 1S 0.00084 29 2S -0.00099 30 3S -0.01811 31 4PX 0.03144 32 4PY -0.09150 33 4PZ 0.00653 34 5PX 0.04894 35 5PY -0.08855 36 5PZ -0.00180 37 5 C 1S 0.00325 38 2S -0.00785 39 3S -0.02078 40 4PX -0.01172 41 4PY 0.04607 42 4PZ -0.00118 43 5PX -0.02280 44 5PY 0.05396 45 5PZ -0.00691 46 6 N 1S -0.01092 47 2S 0.02404 48 3S 0.06805 49 4PX -0.00981 50 4PY 0.02482 51 4PZ -0.04555 52 5PX -0.01074 53 5PY 0.01989 54 5PZ -0.03598 55 7 H 1S 0.00140 56 2S -0.00149 57 8 H 1S -0.00368 58 2S 0.01113 59 9 H 1S -0.00196 60 2S -0.00103 61 10 H 1S -0.00436 62 2S 0.00433 63 11 H 1S -0.00207 64 2S -0.00240 65 12 Ag 1S -0.01036 66 2S -0.19411 67 3S -0.20614 68 4PX -0.00687 69 4PY -0.00203 70 4PZ -0.02912 71 5PX 0.01183 72 5PY 0.00553 73 5PZ 0.05640 74 6PX -0.00408 75 6PY 0.01181 76 6PZ 0.05268 77 7D 0 0.01905 78 7D+1 0.01654 79 7D-1 -0.01199 80 7D+2 -0.03036 81 7D-2 0.01549 82 8D 0 0.00115 83 8D+1 0.00730 84 8D-1 -0.00421 85 8D+2 -0.00701 86 8D-2 0.00419 87 13 Ag 1S 0.01468 88 2S 0.19959 89 3S 0.39854 90 4PX 0.08220 91 4PY -0.00757 92 4PZ 0.00908 93 5PX -0.20411 94 5PY 0.01692 95 5PZ -0.02795 96 6PX -0.16902 97 6PY 0.00534 98 6PZ -0.00076 99 7D 0 -0.00761 100 7D+1 0.00434 101 7D-1 0.00458 102 7D+2 0.03612 103 7D-2 -0.00939 104 8D 0 -0.00372 105 8D+1 0.00158 106 8D-1 0.00079 107 8D+2 0.01300 108 8D-2 -0.00335 109 14 Ag 1S -0.00854 110 2S -0.15783 111 3S -0.21461 112 4PX -0.04052 113 4PY 0.01631 114 4PZ 0.01402 115 5PX 0.08972 116 5PY -0.03845 117 5PZ -0.01440 118 6PX -0.00874 119 6PY -0.00244 120 6PZ -0.02602 121 7D 0 0.05062 122 7D+1 -0.04036 123 7D-1 0.01787 124 7D+2 -0.04877 125 7D-2 0.01007 126 8D 0 0.01068 127 8D+1 -0.01269 128 8D-1 0.00477 129 8D+2 -0.01217 130 8D-2 0.00180 131 15 Ag 1S 0.01560 132 2S 0.29275 133 3S 0.33441 134 4PX -0.03220 135 4PY 0.01874 136 4PZ 0.02016 137 5PX 0.05829 138 5PY -0.04370 139 5PZ -0.05995 140 6PX -0.14362 141 6PY 0.00591 142 6PZ -0.09728 143 7D 0 -0.01490 144 7D+1 0.02890 145 7D-1 -0.00113 146 7D+2 0.04982 147 7D-2 -0.00645 148 8D 0 -0.00442 149 8D+1 0.00984 150 8D-1 0.00080 151 8D+2 0.01670 152 8D-2 -0.00121 153 16 Ag 1S -0.00944 154 2S -0.11707 155 3S -0.12086 156 4PX 0.06626 157 4PY 0.00177 158 4PZ 0.04515 159 5PX -0.18074 160 5PY 0.00851 161 5PZ -0.11263 162 6PX -0.12842 163 6PY -0.00090 164 6PZ -0.08099 165 7D 0 0.01695 166 7D+1 -0.03375 167 7D-1 0.02758 168 7D+2 -0.04685 169 7D-2 0.01780 170 8D 0 0.00582 171 8D+1 -0.01011 172 8D-1 0.00961 173 8D+2 -0.01516 174 8D-2 0.00595 175 17 Ag 1S -0.00777 176 2S -0.12840 177 3S -0.04855 178 4PX 0.03609 179 4PY -0.00933 180 4PZ 0.02202 181 5PX -0.09245 182 5PY 0.05083 183 5PZ -0.03856 184 6PX 0.02615 185 6PY -0.01755 186 6PZ -0.01612 187 7D 0 -0.02676 188 7D+1 -0.02735 189 7D-1 -0.04016 190 7D+2 0.01591 191 7D-2 -0.03834 192 8D 0 -0.00619 193 8D+1 -0.00631 194 8D-1 -0.01279 195 8D+2 0.00497 196 8D-2 -0.00959 197 18 Ag 1S 0.00504 198 2S 0.10191 199 3S 0.15202 200 4PX 0.01466 201 4PY -0.03046 202 4PZ -0.01302 203 5PX -0.04059 204 5PY 0.08765 205 5PZ 0.04339 206 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18 5PZ -0.01979 0.02375 0.02523 0.01894 -0.00303 19 3 C 1S -0.00180 0.00304 0.00985 0.00107 0.00260 20 2S 0.00321 -0.00711 -0.01711 -0.00210 -0.00644 21 3S 0.01010 -0.01545 -0.01925 -0.01840 -0.01164 22 4PX -0.00312 0.01000 -0.02929 0.00850 0.00552 23 4PY -0.00301 0.00829 -0.00527 0.00138 0.00815 24 4PZ -0.00753 0.01799 0.03826 -0.00286 0.00509 25 5PX -0.01761 0.02552 0.01837 0.00971 0.01545 26 5PY -0.00666 0.00962 0.00619 0.00833 0.00222 27 5PZ 0.00439 -0.00623 -0.00416 0.00562 0.00187 28 4 C 1S -0.00203 0.00359 0.01363 0.00390 0.00237 29 2S 0.00374 -0.00856 -0.01980 -0.01001 -0.00578 30 3S 0.01572 -0.02969 -0.03703 -0.03498 -0.02136 31 4PX -0.00385 0.00816 0.04569 -0.01657 0.04165 32 4PY -0.00241 0.00616 0.01650 0.04135 -0.08057 33 4PZ -0.00298 0.01081 -0.01345 0.01152 0.02524 34 5PX -0.00127 0.00283 -0.00835 -0.03810 0.01040 35 5PY 0.00117 -0.00072 -0.00602 0.00228 -0.04266 36 5PZ 0.00737 -0.00844 -0.00951 -0.00725 0.00352 37 5 C 1S -0.00168 0.00365 0.01103 0.00973 0.00408 38 2S 0.00363 -0.01045 -0.01872 -0.02298 -0.01042 39 3S 0.01092 -0.01798 -0.03707 -0.06088 -0.02203 40 4PX -0.00992 0.02479 0.05887 0.03622 0.03223 41 4PY -0.00496 0.01169 0.03358 0.03827 -0.02852 42 4PZ -0.00202 0.00204 0.02874 0.01020 0.01585 43 5PX -0.00468 0.00324 0.01738 0.02177 0.01385 44 5PY -0.00202 0.00273 0.01246 0.03150 -0.01575 45 5PZ 0.00105 0.00356 0.01741 0.04044 0.02027 46 6 N 1S 0.00689 -0.01186 0.00224 -0.03260 -0.01062 47 2S -0.01203 0.02062 -0.00295 0.07280 0.02377 48 3S -0.00695 0.00720 -0.00938 0.04375 0.01653 49 4PX 0.03983 -0.08582 -0.12091 -0.14386 -0.10870 50 4PY 0.01169 -0.02507 -0.04296 -0.10544 0.11064 51 4PZ -0.02506 0.05484 0.04076 0.11525 0.00686 52 5PX 0.00067 -0.00090 0.01517 0.02863 -0.01717 53 5PY -0.00276 0.00612 0.01290 -0.00766 0.05108 54 5PZ -0.01324 0.02818 0.02546 0.02810 -0.00873 55 7 H 1S -0.00377 0.00892 0.01553 -0.00328 0.00326 56 2S -0.00764 0.01498 0.02037 -0.00592 0.00625 57 8 H 1S -0.03421 0.07300 0.04750 -0.10675 -0.06749 58 2S -0.00070 0.00547 -0.00439 -0.06661 -0.04509 59 9 H 1S 0.00663 -0.01614 -0.01934 0.01165 0.00106 60 2S 0.00862 -0.01563 -0.02320 0.00408 -0.00575 61 10 H 1S -0.00058 0.00223 0.00664 0.00001 0.00050 62 2S -0.00345 0.00594 0.01685 0.01904 0.00719 63 11 H 1S -0.00512 0.01240 0.01908 0.02330 0.00738 64 2S -0.00326 0.01426 0.01753 0.03506 0.01423 65 12 Ag 1S -0.00046 0.00085 -0.00053 -0.00083 0.00015 66 2S 0.00460 -0.01221 -0.01537 -0.01554 -0.00183 67 3S -0.00423 0.00654 0.00890 0.00416 0.00448 68 4PX 0.00016 -0.00065 -0.00107 0.00034 0.00019 69 4PY -0.00067 0.00149 0.00266 0.00298 -0.00286 70 4PZ -0.00202 0.00472 0.00224 0.00679 0.00330 71 5PX -0.00032 0.00241 0.00792 -0.00282 0.00320 72 5PY 0.00058 -0.00133 -0.00271 -0.00457 0.00128 73 5PZ 0.00063 -0.00284 -0.00149 -0.01194 -0.00560 74 6PX -0.00123 0.00600 0.00978 0.02884 0.00775 75 6PY 0.00051 -0.00012 0.00044 0.00087 0.00489 76 6PZ 0.00402 -0.00374 -0.00196 0.00244 -0.00455 77 7D 0 -0.00141 0.00454 0.00219 -0.00496 0.00977 78 7D+1 -0.00484 0.01222 0.04231 0.00367 0.01008 79 7D-1 -0.00220 0.00564 0.01835 0.01422 -0.02135 80 7D+2 0.00143 -0.00296 -0.01300 -0.00017 0.00319 81 7D-2 0.00004 0.00057 -0.00159 0.00146 0.00802 82 8D 0 -0.00106 0.00244 0.00115 -0.00066 0.00247 83 8D+1 -0.00094 0.00271 0.00909 -0.00329 0.00291 84 8D-1 -0.00070 0.00184 0.00411 0.00319 -0.00645 85 8D+2 0.00044 -0.00090 -0.00337 0.00039 0.00127 86 8D-2 0.00008 0.00007 -0.00083 0.00008 0.00155 87 13 Ag 1S 0.00021 -0.00042 -0.00092 0.00039 -0.00014 88 2S 0.00275 -0.00629 -0.03230 0.01304 -0.00056 89 3S 0.00258 -0.00478 -0.02142 0.01794 0.00029 90 4PX 0.00015 -0.00032 -0.00168 -0.00072 -0.00098 91 4PY -0.00007 0.00016 0.00020 0.00041 -0.00019 92 4PZ -0.00013 0.00024 0.00073 0.00080 -0.00014 93 5PX -0.00070 0.00188 0.00529 0.00187 0.00252 94 5PY 0.00021 -0.00047 -0.00072 -0.00089 -0.00013 95 5PZ 0.00038 -0.00048 -0.00086 -0.00170 0.00111 96 6PX 0.00071 -0.00160 -0.00202 -0.00121 -0.00107 97 6PY -0.00003 0.00008 0.00026 0.00079 0.00014 98 6PZ -0.00085 0.00218 0.00330 0.00722 0.00252 99 7D 0 0.00048 0.00067 -0.00858 0.00405 0.00161 100 7D+1 -0.00021 -0.00005 -0.00003 0.00181 -0.00093 101 7D-1 -0.00021 0.00049 0.00605 0.00030 -0.00151 102 7D+2 0.00020 0.00009 -0.00676 -0.00077 -0.00174 103 7D-2 -0.00020 0.00044 0.00253 0.00174 -0.00081 104 8D 0 0.00010 0.00022 -0.00291 0.00058 0.00063 105 8D+1 -0.00011 0.00019 0.00042 0.00098 0.00002 106 8D-1 -0.00005 0.00008 0.00162 0.00004 -0.00031 107 8D+2 -0.00005 0.00023 -0.00170 0.00055 -0.00039 108 8D-2 -0.00003 0.00009 0.00070 0.00026 -0.00031 109 14 Ag 1S -0.00016 0.00016 0.00020 0.00037 -0.00004 110 2S -0.00180 0.00427 0.00387 0.00862 0.00523 111 3S -0.00010 0.00273 0.00971 -0.01364 0.00326 112 4PX 0.00035 -0.00093 -0.00323 0.00153 -0.00025 113 4PY -0.00010 0.00016 0.00163 0.00004 -0.00056 114 4PZ 0.00008 -0.00030 -0.00069 -0.00046 -0.00036 115 5PX -0.00095 0.00250 0.00937 -0.00094 0.00195 116 5PY 0.00025 -0.00056 -0.00256 -0.00134 0.00059 117 5PZ -0.00018 0.00095 0.00189 -0.00184 -0.00003 118 6PX -0.00014 -0.00210 -0.00538 -0.01179 -0.00159 119 6PY 0.00013 0.00030 0.00134 0.00021 -0.00122 120 6PZ 0.00111 -0.00135 -0.00068 -0.00371 -0.00139 121 7D 0 -0.00018 -0.00006 0.00055 0.00175 0.00192 122 7D+1 -0.00008 0.00038 0.00569 0.00082 0.00042 123 7D-1 -0.00035 0.00108 0.00407 0.00215 -0.00219 124 7D+2 0.00002 -0.00013 0.00087 -0.00184 0.00020 125 7D-2 0.00002 -0.00026 0.00112 0.00041 0.00070 126 8D 0 -0.00014 0.00032 0.00073 0.00077 0.00057 127 8D+1 0.00007 -0.00008 0.00081 0.00003 0.00007 128 8D-1 -0.00011 0.00035 0.00100 0.00009 -0.00050 129 8D+2 0.00000 0.00007 0.00039 -0.00035 0.00016 130 8D-2 0.00004 -0.00014 0.00026 0.00015 0.00018 131 15 Ag 1S 0.00000 0.00020 0.00043 0.00006 -0.00003 132 2S -0.00152 0.00392 0.01279 -0.00024 0.00335 133 3S -0.00056 -0.00217 -0.00079 -0.00858 -0.00128 134 4PX -0.00010 0.00016 0.00133 -0.00018 0.00037 135 4PY -0.00008 0.00021 0.00051 0.00031 -0.00021 136 4PZ -0.00029 0.00073 0.00133 0.00034 0.00039 137 5PX 0.00018 0.00027 -0.00271 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209 7D 0 0.00140 0.00211 0.00028 0.00129 0.00103 210 7D+1 0.02000 0.00011 0.00222 0.00027 0.00016 211 7D-1 0.00257 0.00065 0.00006 -0.00206 0.00270 212 7D+2 -0.00256 0.00131 0.00035 0.00186 -0.00033 213 7D-2 0.01926 -0.00003 0.00144 0.00118 -0.00070 214 8D 0 0.00050 -0.00013 0.00022 -0.00027 -0.00048 215 8D+1 0.00229 0.00007 0.00085 0.00014 0.00023 216 8D-1 0.00097 -0.00042 0.00007 -0.00044 0.00085 217 8D+2 -0.00068 -0.00053 0.00029 0.00043 -0.00013 218 8D-2 0.00337 -0.00002 -0.00043 0.00046 -0.00009 196 197 198 199 200 196 8D-2 0.05755 197 18 Ag 1S -0.00015 0.98804 198 2S 0.00047 -0.00748 0.24510 199 3S 0.00426 0.01259 0.11635 0.08136 200 4PX -0.00195 0.00006 0.00053 -0.00162 0.99790 201 4PY -0.00026 0.00149 0.01859 0.00968 0.00002 202 4PZ -0.00014 0.00100 0.01166 0.00579 0.00003 203 5PX 0.00587 -0.00033 -0.00684 -0.00305 0.00596 204 5PY 0.00011 0.00495 -0.01528 -0.01357 0.00029 205 5PZ 0.00007 0.00353 -0.00486 -0.00653 0.00020 206 6PX -0.00139 0.00050 -0.00332 -0.00086 -0.00141 207 6PY -0.00011 -0.00301 0.00097 -0.00497 0.00021 208 6PZ -0.00006 -0.00189 0.00348 -0.00310 0.00024 209 7D 0 0.00013 -0.00059 0.00012 -0.03378 -0.00012 210 7D+1 0.00152 -0.00061 0.00106 0.01570 -0.00044 211 7D-1 -0.00011 -0.00040 -0.02480 -0.06806 -0.00033 212 7D+2 0.00019 0.00118 0.01916 0.08648 0.00063 213 7D-2 0.00230 0.00107 0.00285 0.00930 -0.00037 214 8D 0 0.00007 -0.00017 -0.00052 -0.01003 -0.00002 215 8D+1 -0.00052 -0.00005 -0.00033 0.00417 -0.00063 216 8D-1 0.00004 -0.00244 -0.00519 -0.01815 -0.00014 217 8D+2 0.00007 0.00200 0.00484 0.02417 0.00018 218 8D-2 0.00007 0.00045 0.00199 0.00325 -0.00093 201 202 203 204 205 201 4PY 0.99910 202 4PZ 0.00074 0.99839 203 5PX -0.00031 -0.00018 0.00137 204 5PY 0.00251 -0.00224 0.00042 0.00436 205 5PZ -0.00197 0.00452 0.00001 0.00181 0.00235 206 6PX -0.00033 -0.00010 0.00012 0.00024 0.00006 207 6PY -0.00152 -0.00016 -0.00012 0.00193 0.00127 208 6PZ 0.00006 -0.00134 -0.00017 0.00125 0.00102 209 7D 0 0.00024 -0.00072 0.00249 -0.00089 0.01035 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0.39223 0.39256 -0.00034 33 4PZ 0.92038 0.46019 0.46019 0.00000 34 5PX 0.06930 0.03462 0.03468 -0.00006 35 5PY 0.21634 0.10809 0.10825 -0.00016 36 5PZ 0.00103 0.00049 0.00054 -0.00005 37 5 C 1S 1.99816 0.99908 0.99908 0.00000 38 2S 0.76384 0.38218 0.38166 0.00051 39 3S 0.49571 0.24782 0.24789 -0.00008 40 4PX 0.90399 0.45263 0.45136 0.00127 41 4PY 0.74650 0.37355 0.37295 0.00059 42 4PZ 0.92495 0.46263 0.46232 0.00031 43 5PX 0.11375 0.05654 0.05721 -0.00066 44 5PY 0.16400 0.08204 0.08196 0.00009 45 5PZ 0.03687 0.01776 0.01911 -0.00135 46 6 N 1S 1.99873 0.99937 0.99937 0.00000 47 2S 0.85539 0.42752 0.42787 -0.00036 48 3S 0.75457 0.37721 0.37736 -0.00015 49 4PX 0.95483 0.47729 0.47753 -0.00024 50 4PY 0.90389 0.45166 0.45223 -0.00057 51 4PZ 1.12095 0.55990 0.56106 -0.00116 52 5PX -0.00161 -0.00041 -0.00120 0.00079 53 5PY 0.28113 0.14046 0.14067 -0.00021 54 5PZ 0.35332 0.17678 0.17654 0.00024 55 7 H 1S 0.52027 0.26012 0.26015 -0.00003 56 2S 0.23292 0.11643 0.11650 -0.00007 57 8 H 1S 0.52237 0.26121 0.26117 0.00004 58 2S 0.23061 0.11537 0.11524 0.00013 59 9 H 1S 0.51896 0.25948 0.25948 0.00000 60 2S 0.24118 0.12060 0.12058 0.00001 61 10 H 1S 0.51655 0.25828 0.25827 0.00000 62 2S 0.23293 0.11649 0.11644 0.00006 63 11 H 1S 0.51372 0.25681 0.25690 -0.00009 64 2S 0.20926 0.10488 0.10438 0.00051 65 12 Ag 1S 1.98532 0.99265 0.99267 -0.00002 66 2S 0.57344 0.28659 0.28685 -0.00027 67 3S 0.02249 0.00019 0.02231 -0.02212 68 4PX 1.99829 0.99923 0.99905 0.00018 69 4PY 1.99801 0.99900 0.99900 0.00000 70 4PZ 1.99947 0.99973 0.99974 -0.00001 71 5PX 0.14892 0.10666 0.04226 0.06440 72 5PY 0.03223 0.01676 0.01546 0.00130 73 5PZ 0.15131 0.07427 0.07704 -0.00277 74 6PX 0.03215 0.01303 0.01912 -0.00609 75 6PY 0.00596 0.00304 0.00291 0.00013 76 6PZ -0.03799 -0.02070 -0.01729 -0.00341 77 7D 0 1.65073 0.82456 0.82616 -0.00160 78 7D+1 1.67820 0.84308 0.83512 0.00797 79 7D-1 1.68604 0.84308 0.84296 0.00012 80 7D+2 1.68794 0.84346 0.84447 -0.00101 81 7D-2 1.69326 0.84624 0.84702 -0.00077 82 8D 0 0.28964 0.14498 0.14465 0.00033 83 8D+1 0.29504 0.14651 0.14853 -0.00202 84 8D-1 0.29442 0.14717 0.14726 -0.00009 85 8D+2 0.29431 0.14744 0.14686 0.00058 86 8D-2 0.29769 0.14915 0.14853 0.00062 87 13 Ag 1S 1.98864 0.99431 0.99433 -0.00002 88 2S 0.76340 0.51753 0.24588 0.27165 89 3S 0.35609 0.28271 0.07338 0.20933 90 4PX 1.99777 0.99879 0.99898 -0.00020 91 4PY 1.99777 0.99881 0.99895 -0.00014 92 4PZ 1.99766 0.99876 0.99889 -0.00013 93 5PX 0.07375 0.04336 0.03039 0.01297 94 5PY 0.01347 0.00709 0.00638 0.00072 95 5PZ 0.01772 0.00960 0.00812 0.00148 96 6PX 0.00017 0.00304 -0.00287 0.00591 97 6PY -0.00072 -0.00036 -0.00035 -0.00001 98 6PZ -0.00165 -0.00101 -0.00064 -0.00037 99 7D 0 1.68629 0.84149 0.84479 -0.00330 100 7D+1 1.66731 0.83182 0.83548 -0.00366 101 7D-1 1.69021 0.84313 0.84708 -0.00395 102 7D+2 1.68249 0.83946 0.84303 -0.00357 103 7D-2 1.68401 0.84002 0.84399 -0.00398 104 8D 0 0.30510 0.15450 0.15060 0.00390 105 8D+1 0.30152 0.15286 0.14866 0.00420 106 8D-1 0.30520 0.15458 0.15062 0.00395 107 8D+2 0.30015 0.15199 0.14816 0.00382 108 8D-2 0.30510 0.15459 0.15052 0.00407 109 14 Ag 1S 1.98659 0.99329 0.99330 -0.00001 110 2S 0.72162 0.37517 0.34645 0.02872 111 3S 0.09340 0.04158 0.05182 -0.01024 112 4PX 1.99806 0.99912 0.99894 0.00018 113 4PY 1.99790 0.99894 0.99896 -0.00002 114 4PZ 1.99761 0.99881 0.99880 0.00001 115 5PX 0.16352 0.11715 0.04637 0.07077 116 5PY 0.02454 0.01284 0.01170 0.00114 117 5PZ 0.03931 0.02085 0.01846 0.00239 118 6PX -0.01111 -0.01439 0.00328 -0.01768 119 6PY -0.00038 -0.00077 0.00039 -0.00116 120 6PZ -0.00579 -0.00326 -0.00254 -0.00072 121 7D 0 1.66831 0.83444 0.83387 0.00057 122 7D+1 1.67403 0.83836 0.83567 0.00269 123 7D-1 1.68817 0.84375 0.84442 -0.00067 124 7D+2 1.68236 0.84072 0.84164 -0.00091 125 7D-2 1.68983 0.84442 0.84542 -0.00100 126 8D 0 0.29966 0.15003 0.14963 0.00039 127 8D+1 0.29782 0.14886 0.14896 -0.00010 128 8D-1 0.30058 0.15056 0.15002 0.00054 129 8D+2 0.29700 0.14898 0.14801 0.00097 130 8D-2 0.29984 0.15047 0.14937 0.00111 131 15 Ag 1S 1.98627 0.99312 0.99314 -0.00002 132 2S 0.75228 0.39181 0.36047 0.03133 133 3S 0.05040 0.01543 0.03497 -0.01955 134 4PX 1.99837 0.99927 0.99910 0.00018 135 4PY 1.99794 0.99896 0.99898 -0.00002 136 4PZ 1.99799 0.99900 0.99899 0.00002 137 5PX 0.19837 0.12941 0.06896 0.06045 138 5PY 0.04500 0.02431 0.02069 0.00362 139 5PZ 0.06352 0.03608 0.02744 0.00865 140 6PX 0.08029 0.03211 0.04818 -0.01607 141 6PY -0.00354 -0.00423 0.00069 -0.00492 142 6PZ 0.01062 0.00640 0.00422 0.00217 143 7D 0 1.68291 0.84137 0.84154 -0.00017 144 7D+1 1.66415 0.83088 0.83327 -0.00239 145 7D-1 1.68874 0.84399 0.84476 -0.00077 146 7D+2 1.67667 0.83756 0.83911 -0.00155 147 7D-2 1.67467 0.83641 0.83826 -0.00184 148 8D 0 0.30096 0.15083 0.15013 0.00071 149 8D+1 0.29901 0.15004 0.14897 0.00108 150 8D-1 0.29738 0.14906 0.14832 0.00075 151 8D+2 0.29870 0.15001 0.14869 0.00131 152 8D-2 0.30045 0.15100 0.14945 0.00155 153 16 Ag 1S 1.98798 0.99398 0.99400 -0.00002 154 2S 0.76420 0.46062 0.30358 0.15704 155 3S 0.27689 0.19527 0.08162 0.11365 156 4PX 1.99762 0.99875 0.99887 -0.00012 157 4PY 1.99771 0.99881 0.99889 -0.00008 158 4PZ 1.99775 0.99883 0.99891 -0.00008 159 5PX 0.04243 0.02279 0.01964 0.00315 160 5PY 0.03620 0.01884 0.01736 0.00148 161 5PZ 0.02510 0.01326 0.01184 0.00141 162 6PX 0.00342 0.00373 -0.00031 0.00405 163 6PY 0.00245 0.00211 0.00034 0.00177 164 6PZ -0.00025 -0.00066 0.00042 -0.00108 165 7D 0 1.68783 0.84267 0.84516 -0.00250 166 7D+1 1.68382 0.84083 0.84299 -0.00216 167 7D-1 1.68372 0.84074 0.84298 -0.00224 168 7D+2 1.67387 0.83599 0.83787 -0.00188 169 7D-2 1.68069 0.83900 0.84169 -0.00269 170 8D 0 0.30282 0.15259 0.15023 0.00237 171 8D+1 0.30338 0.15286 0.15052 0.00234 172 8D-1 0.30178 0.15204 0.14974 0.00230 173 8D+2 0.30191 0.15211 0.14980 0.00230 174 8D-2 0.30347 0.15293 0.15054 0.00239 175 17 Ag 1S 1.98627 0.99313 0.99314 -0.00001 176 2S 0.73535 0.36771 0.36764 0.00007 177 3S 0.13001 0.05952 0.07048 -0.01096 178 4PX 1.99786 0.99894 0.99892 0.00002 179 4PY 1.99813 0.99909 0.99904 0.00005 180 4PZ 1.99803 0.99901 0.99902 0.00000 181 5PX 0.04028 0.02567 0.01461 0.01106 182 5PY 0.15616 0.08553 0.07063 0.01490 183 5PZ 0.09336 0.04644 0.04693 -0.00049 184 6PX 0.00460 0.00380 0.00081 0.00299 185 6PY 0.00877 -0.00037 0.00914 -0.00950 186 6PZ 0.01535 0.00617 0.00917 -0.00300 187 7D 0 1.68504 0.84249 0.84255 -0.00005 188 7D+1 1.68279 0.84183 0.84096 0.00086 189 7D-1 1.67196 0.83588 0.83608 -0.00020 190 7D+2 1.67660 0.83859 0.83801 0.00058 191 7D-2 1.67704 0.83890 0.83814 0.00076 192 8D 0 0.30153 0.15078 0.15074 0.00004 193 8D+1 0.29953 0.14970 0.14983 -0.00014 194 8D-1 0.29959 0.14986 0.14973 0.00013 195 8D+2 0.30287 0.15143 0.15144 -0.00001 196 8D-2 0.29975 0.14986 0.14989 -0.00003 197 18 Ag 1S 1.98790 0.99395 0.99395 0.00000 198 2S 0.84429 0.43051 0.41378 0.01673 199 3S 0.38585 0.19930 0.18654 0.01276 200 4PX 1.99767 0.99883 0.99884 -0.00001 201 4PY 1.99746 0.99873 0.99874 -0.00001 202 4PZ 1.99757 0.99878 0.99879 -0.00001 203 5PX 0.01179 0.00626 0.00553 0.00073 204 5PY 0.02312 0.01149 0.01163 -0.00014 205 5PZ 0.01268 0.00636 0.00631 0.00005 206 6PX 0.00105 0.00068 0.00037 0.00031 207 6PY 0.00411 0.00245 0.00166 0.00079 208 6PZ 0.00198 0.00087 0.00111 -0.00024 209 7D 0 1.68311 0.84144 0.84167 -0.00023 210 7D+1 1.68589 0.84284 0.84305 -0.00021 211 7D-1 1.67180 0.83576 0.83604 -0.00029 212 7D+2 1.67832 0.83900 0.83931 -0.00031 213 7D-2 1.68120 0.84055 0.84065 -0.00009 214 8D 0 0.30881 0.15453 0.15428 0.00025 215 8D+1 0.30915 0.15470 0.15445 0.00025 216 8D-1 0.30583 0.15304 0.15279 0.00025 217 8D+2 0.30746 0.15386 0.15360 0.00026 218 8D-2 0.30917 0.15470 0.15447 0.00023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242773 0.462749 -0.070598 -0.021515 -0.183047 0.432461 2 C 0.462749 5.068436 0.519320 -0.051737 -0.021643 -0.048653 3 C -0.070598 0.519320 5.016229 0.513820 -0.067458 -0.033456 4 C -0.021515 -0.051737 0.513820 5.054823 0.455773 -0.044628 5 C -0.183047 -0.021643 -0.067458 0.455773 5.287392 0.409275 6 N 0.432461 -0.048653 -0.033456 -0.044628 0.409275 6.453207 7 H 0.003999 -0.026363 0.326232 -0.024008 0.004381 -0.000163 8 H 0.329254 -0.041358 0.004777 -0.000765 0.004991 -0.024505 9 H -0.018323 0.317203 -0.017844 0.003538 0.000679 0.003485 10 H 0.000676 0.003882 -0.023039 0.319392 -0.018927 0.003527 11 H 0.004011 -0.000671 0.005198 -0.034233 0.319593 -0.024399 12 Ag -0.006690 -0.001225 -0.003842 0.001414 -0.016130 0.092906 13 Ag -0.001842 0.001227 -0.000202 0.000453 -0.002753 0.003715 14 Ag 0.000333 -0.000106 -0.000113 -0.000239 0.000704 -0.005398 15 Ag -0.003222 0.000516 0.000372 0.000792 0.005627 0.005004 16 Ag 0.000040 0.000033 -0.000038 -0.000026 -0.000249 0.000346 17 Ag 0.000224 -0.000317 -0.000123 -0.000558 -0.012783 -0.002050 18 Ag -0.000483 0.000284 0.000418 0.003743 -0.017664 0.000524 7 8 9 10 11 12 1 C 0.003999 0.329254 -0.018323 0.000676 0.004011 -0.006690 2 C -0.026363 -0.041358 0.317203 0.003882 -0.000671 -0.001225 3 C 0.326232 0.004777 -0.017844 -0.023039 0.005198 -0.003842 4 C -0.024008 -0.000765 0.003538 0.319392 -0.034233 0.001414 5 C 0.004381 0.004991 0.000679 -0.018927 0.319593 -0.016130 6 N -0.000163 -0.024505 0.003485 0.003527 -0.024399 0.092906 7 H 0.471783 -0.000068 -0.001574 -0.001666 -0.000056 0.000747 8 H -0.000068 0.472173 0.001087 0.000002 -0.000093 0.011182 9 H -0.001574 0.001087 0.470417 -0.000085 0.000002 0.001745 10 H -0.001666 0.000002 -0.000085 0.458459 0.000606 -0.000187 11 H -0.000056 -0.000093 0.000002 0.000606 0.425995 0.003565 12 Ag 0.000747 0.011182 0.001745 -0.000187 0.003565 18.459448 13 Ag 0.000010 -0.003311 -0.000284 0.000021 0.000273 0.063882 14 Ag 0.000010 -0.000791 0.000015 0.000011 0.000231 0.084292 15 Ag -0.000087 0.000284 0.000125 0.000011 -0.003642 0.051120 16 Ag 0.000005 -0.000025 -0.000001 0.000097 0.000010 0.011236 17 Ag -0.000081 0.000093 0.000009 0.002455 0.012644 0.019294 18 Ag 0.000088 0.000050 -0.000056 0.004243 0.013946 0.004103 13 14 15 16 17 18 1 C -0.001842 0.000333 -0.003222 0.000040 0.000224 -0.000483 2 C 0.001227 -0.000106 0.000516 0.000033 -0.000317 0.000284 3 C -0.000202 -0.000113 0.000372 -0.000038 -0.000123 0.000418 4 C 0.000453 -0.000239 0.000792 -0.000026 -0.000558 0.003743 5 C -0.002753 0.000704 0.005627 -0.000249 -0.012783 -0.017664 6 N 0.003715 -0.005398 0.005004 0.000346 -0.002050 0.000524 7 H 0.000010 0.000010 -0.000087 0.000005 -0.000081 0.000088 8 H -0.003311 -0.000791 0.000284 -0.000025 0.000093 0.000050 9 H -0.000284 0.000015 0.000125 -0.000001 0.000009 -0.000056 10 H 0.000021 0.000011 0.000011 0.000097 0.002455 0.004243 11 H 0.000273 0.000231 -0.003642 0.000010 0.012644 0.013946 12 Ag 0.063882 0.084292 0.051120 0.011236 0.019294 0.004103 13 Ag 18.967065 0.072124 0.032396 0.001915 -0.003389 0.000149 14 Ag 0.072124 18.628500 0.113988 -0.001785 0.011088 0.000005 15 Ag 0.032396 0.113988 18.699678 0.118198 0.027064 0.012939 16 Ag 0.001915 -0.001785 0.118198 18.832916 0.095062 -0.002953 17 Ag -0.003389 0.011088 0.027064 0.095062 18.683569 0.228676 18 Ag 0.000149 0.000005 0.012939 -0.002953 0.228676 18.958198 Mulliken atomic charges: 1 1 C -0.170798 2 C -0.181578 3 C -0.169653 4 C -0.176037 5 C -0.147763 6 N -0.221199 7 H 0.246810 8 H 0.247022 9 H 0.239861 10 H 0.250520 11 H 0.277019 12 Ag 0.223141 13 Ag -0.131448 14 Ag 0.097130 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076224 2 C 0.058283 3 C 0.077157 4 C 0.074484 5 C 0.129256 6 N -0.221199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.223141 13 Ag -0.131448 14 Ag 0.097130 15 Ag -0.061162 16 Ag -0.054780 17 Ag -0.060876 18 Ag -0.206210 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006700 -0.001190 0.000034 -0.000009 -0.000012 -0.000918 2 C -0.001190 0.000489 -0.000396 0.000035 0.000012 0.000103 3 C 0.000034 -0.000396 0.001971 0.000089 -0.000062 0.000053 4 C -0.000009 0.000035 0.000089 -0.001089 -0.000283 0.000126 5 C -0.000012 0.000012 -0.000062 -0.000283 0.008738 -0.000890 6 N -0.000918 0.000103 0.000053 0.000126 -0.000890 -0.004213 7 H -0.000006 -0.000009 -0.000005 -0.000023 0.000009 0.000000 8 H -0.000743 0.000090 -0.000023 -0.000001 0.000028 0.000212 9 H -0.000031 0.000059 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000004 -0.000007 0.000001 0.000056 -0.000108 0.000003 11 H 0.000000 -0.000011 0.000001 0.000048 -0.001064 0.000139 12 Ag -0.000031 -0.000017 0.000046 0.000136 -0.004186 0.003607 13 Ag -0.003000 0.000235 -0.000032 -0.000043 0.000653 0.000032 14 Ag 0.000433 -0.000045 0.000012 0.000020 -0.000353 0.000303 15 Ag -0.000259 0.000087 -0.000043 0.000000 0.000371 -0.000423 16 Ag 0.000014 -0.000001 -0.000005 -0.000013 0.000246 -0.000016 17 Ag 0.000095 -0.000018 -0.000010 0.000078 -0.000865 0.000144 18 Ag -0.000001 -0.000023 0.000003 0.000065 -0.001549 0.000090 7 8 9 10 11 12 1 C -0.000006 -0.000743 -0.000031 -0.000004 0.000000 -0.000031 2 C -0.000009 0.000090 0.000059 -0.000007 -0.000011 -0.000017 3 C -0.000005 -0.000023 -0.000005 0.000001 0.000001 0.000046 4 C -0.000023 -0.000001 -0.000001 0.000056 0.000048 0.000136 5 C 0.000009 0.000028 -0.000002 -0.000108 -0.001064 -0.004186 6 N 0.000000 0.000212 -0.000004 0.000003 0.000139 0.003607 7 H -0.000070 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000173 -0.000003 0.000000 -0.000001 -0.000255 9 H 0.000000 -0.000003 0.000001 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000015 0.000014 0.000028 11 H 0.000000 -0.000001 0.000000 0.000014 -0.000114 0.000607 12 Ag -0.000001 -0.000255 -0.000020 0.000028 0.000607 0.029178 13 Ag 0.000000 0.001122 0.000019 0.000002 -0.000045 -0.023286 14 Ag 0.000000 -0.000140 -0.000002 0.000000 0.000035 0.009294 15 Ag -0.000001 0.000079 0.000004 -0.000019 -0.000016 0.020972 16 Ag 0.000000 -0.000002 0.000000 -0.000002 -0.000075 -0.006517 17 Ag -0.000001 -0.000020 -0.000001 -0.000026 0.000256 0.003096 18 Ag 0.000004 -0.000003 0.000000 0.000106 0.000641 0.002806 13 14 15 16 17 18 1 C -0.003000 0.000433 -0.000259 0.000014 0.000095 -0.000001 2 C 0.000235 -0.000045 0.000087 -0.000001 -0.000018 -0.000023 3 C -0.000032 0.000012 -0.000043 -0.000005 -0.000010 0.000003 4 C -0.000043 0.000020 0.000000 -0.000013 0.000078 0.000065 5 C 0.000653 -0.000353 0.000371 0.000246 -0.000865 -0.001549 6 N 0.000032 0.000303 -0.000423 -0.000016 0.000144 0.000090 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000004 8 H 0.001122 -0.000140 0.000079 -0.000002 -0.000020 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000019 -0.000002 -0.000026 0.000106 11 H -0.000045 0.000035 -0.000016 -0.000075 0.000256 0.000641 12 Ag -0.023286 0.009294 0.020972 -0.006517 0.003096 0.002806 13 Ag 0.586772 -0.054352 -0.004082 0.000902 -0.002008 -0.000221 14 Ag -0.054352 0.076528 0.048404 -0.006550 0.002984 0.000396 15 Ag -0.004082 0.048404 0.024686 -0.019247 -0.005692 -0.000316 16 Ag 0.000902 -0.006550 -0.019247 0.308267 0.008693 -0.004291 17 Ag -0.002008 0.002984 -0.005692 0.008693 0.001001 -0.000635 18 Ag -0.000221 0.000396 -0.000316 -0.004291 -0.000635 0.033992 Mulliken atomic spin densities: 1 1 C 0.001074 2 C -0.000608 3 C 0.001628 4 C -0.000810 5 C 0.000682 6 N -0.001653 7 H -0.000101 8 H 0.000168 9 H 0.000012 10 H 0.000061 11 H 0.000413 12 Ag 0.035457 13 Ag 0.502668 14 Ag 0.076967 15 Ag 0.064504 16 Ag 0.281403 17 Ag 0.007070 18 Ag 0.031064 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.090278 2 C -0.081256 3 C 0.101466 4 C -0.141237 5 C 0.065889 6 N -0.313886 7 H 0.050659 8 H 0.069480 9 H 0.052735 10 H 0.082140 11 H 0.059535 12 Ag 0.324324 13 Ag -0.163211 14 Ag 0.136573 15 Ag -0.094514 16 Ag -0.113424 17 Ag 0.076028 18 Ag -0.201578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159758 2 C -0.028520 3 C 0.152124 4 C -0.059097 5 C 0.125424 6 N -0.313886 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.324324 13 Ag -0.163211 14 Ag 0.136573 15 Ag -0.094514 16 Ag -0.113424 17 Ag 0.076028 18 Ag -0.201578 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22173.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3807 Y= -1.6581 Z= 2.9456 Tot= 6.3543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -215.9156 YY= -180.9395 ZZ= -165.7880 XY= -13.4248 XZ= 9.6191 YZ= 7.7193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3679 YY= 6.6082 ZZ= 21.7597 XY= -13.4248 XZ= 9.6191 YZ= 7.7193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2418.0911 YYY= -134.1881 ZZZ= 1336.6936 XYY= -738.9153 XXY= -158.4207 XXZ= 519.4215 XZZ= -694.8923 YZZ= -53.7657 YYZ= 477.9145 XYZ= 41.9663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26229.7433 YYYY= -1942.0259 ZZZZ=-11759.1094 XXXY= -1652.0943 XXXZ= 5721.5984 YYYX= -755.9542 YYYZ= -507.7999 ZZZX= 5272.5505 ZZZY= -404.0000 XXYY= -4541.0673 XXZZ= -6175.8353 YYZZ= -2418.2589 XXYZ= 101.8061 YYXZ= 1877.8754 ZZXY= -309.7841 N-N= 1.763648392433D+03 E-N=-6.296367390328D+03 KE= 6.246181882600D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27891 3.49655 84 O -0.27540 3.44560 85 O -0.25311 0.96560 86 O -0.22243 0.59081 87 O -0.17040 0.50700 88 O -0.15792 0.50323 89 V -0.08891 0.60069 90 V -0.07656 1.47110 91 V -0.06762 0.52405 92 V -0.05863 0.51150 93 V -0.05426 1.35007 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27863 3.49712 84 O -0.27499 3.45878 85 O -0.24687 0.86446 86 O -0.21560 0.59338 87 O -0.16510 0.47351 88 V -0.12091 0.51829 89 V -0.08547 0.59700 90 V -0.07625 1.48900 91 V -0.06372 0.50372 92 V -0.05429 1.31885 93 V -0.05131 0.50191 Total kinetic energy from orbitals= 6.246181882600D+02 Exact polarizability: 664.289 6.733 361.242 113.094 121.687 433.733 Approx polarizability:1238.453 -30.223 688.096 224.130 247.699 767.794 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00176 1.98157 0.70707 0.66098 2 C(13) 0.00019 0.21516 0.07677 0.07177 3 C(13) 0.00024 0.26524 0.09465 0.08848 4 C(13) -0.00022 -0.24555 -0.08762 -0.08191 5 C(13) 0.00292 3.28473 1.17207 1.09567 6 N(14) -0.00351 -1.13463 -0.40487 -0.37847 7 H(1) -0.00002 -0.11148 -0.03978 -0.03719 8 H(1) 0.00006 0.26321 0.09392 0.08780 9 H(1) 0.00000 -0.00459 -0.00164 -0.00153 10 H(1) 0.00000 0.01201 0.00429 0.00401 11 H(1) -0.00005 -0.24471 -0.08732 -0.08163 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00917 -0.00327 -0.00306 14 Ag(107 0.00000 -0.00053 -0.00019 -0.00018 15 Ag(107 0.00000 -0.00046 -0.00017 -0.00015 16 Ag(107 0.00003 -0.00529 -0.00189 -0.00176 17 Ag(107 0.00000 0.00001 0.00000 0.00000 18 Ag(107 0.00000 -0.00032 -0.00011 -0.00011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000416 -0.001151 0.001567 2 Atom -0.000135 -0.000933 0.001069 3 Atom -0.000905 0.001103 -0.000198 4 Atom -0.000105 -0.001021 0.001126 5 Atom 0.001401 -0.001283 -0.000118 6 Atom 0.002428 -0.001052 -0.001376 7 Atom -0.000242 -0.000263 0.000505 8 Atom -0.000745 -0.001321 0.002066 9 Atom -0.000202 -0.000431 0.000632 10 Atom -0.000165 -0.000336 0.000501 11 Atom -0.000003 -0.000847 0.000850 12 Atom 0.011012 -0.010768 -0.000244 13 Atom -0.015531 0.002615 0.012916 14 Atom 0.004062 -0.011573 0.007511 15 Atom 0.004332 -0.008660 0.004329 16 Atom -0.007930 0.006591 0.001339 17 Atom -0.000298 0.004438 -0.004140 18 Atom -0.000474 -0.000381 0.000855 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001000 0.001636 -0.000702 2 Atom 0.000211 -0.000396 0.000565 3 Atom -0.000547 0.000031 -0.000302 4 Atom 0.000453 -0.000069 0.000685 5 Atom -0.001809 -0.001671 0.001004 6 Atom 0.000939 0.000578 -0.000250 7 Atom -0.000039 -0.000104 0.000130 8 Atom 0.000289 0.000158 -0.000115 9 Atom -0.000007 -0.000212 0.000020 10 Atom 0.000048 -0.000075 0.000247 11 Atom 0.000746 -0.000330 0.000644 12 Atom -0.005348 -0.008521 0.003727 13 Atom 0.002726 -0.001453 0.001631 14 Atom 0.001423 0.018354 0.001231 15 Atom -0.001657 0.004098 0.001037 16 Atom 0.000319 -0.003302 0.005080 17 Atom -0.006443 -0.001992 0.003515 18 Atom 0.002329 0.001932 0.001792 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.256 -0.091 -0.086 0.6686 0.7243 -0.1682 1 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 -0.5485 0.6332 0.5461 Bcc 0.0028 0.376 0.134 0.125 0.5020 -0.2729 0.8207 Baa -0.0012 -0.158 -0.056 -0.053 -0.2928 0.9137 -0.2816 2 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9281 0.3425 0.1461 Bcc 0.0013 0.174 0.062 0.058 -0.2300 0.2186 0.9483 Baa -0.0010 -0.140 -0.050 -0.047 0.9659 0.2532 0.0542 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 -0.1012 0.1765 0.9791 Bcc 0.0013 0.175 0.062 0.058 -0.2383 0.9512 -0.1961 Baa -0.0014 -0.185 -0.066 -0.062 -0.3353 0.9065 -0.2566 4 C(13) Bbb 0.0001 0.007 0.003 0.002 0.9411 0.3092 -0.1372 Bcc 0.0013 0.178 0.064 0.059 0.0450 0.2875 0.9567 Baa -0.0022 -0.297 -0.106 -0.099 0.4019 0.9084 -0.1148 5 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 0.4871 -0.1060 0.8669 Bcc 0.0034 0.455 0.162 0.152 0.7754 -0.4044 -0.4850 Baa -0.0018 -0.068 -0.024 -0.023 -0.2398 0.5957 0.7666 6 N(14) Bbb -0.0010 -0.038 -0.013 -0.013 -0.1052 0.7690 -0.6305 Bcc 0.0027 0.105 0.038 0.035 0.9651 0.2319 0.1218 Baa -0.0003 -0.158 -0.056 -0.053 0.4804 0.8735 -0.0790 7 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 0.8661 -0.4584 0.1993 Bcc 0.0005 0.289 0.103 0.096 -0.1379 0.1642 0.9767 Baa -0.0014 -0.773 -0.276 -0.258 -0.3884 0.9203 0.0476 8 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.9200 0.3902 -0.0374 Bcc 0.0021 1.109 0.396 0.370 0.0530 -0.0292 0.9982 Baa -0.0004 -0.230 -0.082 -0.077 0.0190 0.9997 -0.0146 9 H(1) Bbb -0.0003 -0.135 -0.048 -0.045 0.9722 -0.0151 0.2337 Bcc 0.0007 0.365 0.130 0.122 -0.2334 0.0187 0.9722 Baa -0.0004 -0.225 -0.080 -0.075 -0.2545 0.9289 -0.2692 10 H(1) Bbb -0.0002 -0.081 -0.029 -0.027 0.9636 0.2670 0.0104 Bcc 0.0006 0.306 0.109 0.102 -0.0816 0.2568 0.9630 Baa -0.0015 -0.802 -0.286 -0.268 -0.4763 0.8288 -0.2937 11 H(1) Bbb 0.0004 0.229 0.082 0.076 0.8739 0.4830 -0.0542 Bcc 0.0011 0.573 0.204 0.191 -0.0970 0.2825 0.9544 Baa -0.0123 0.268 0.096 0.089 0.1522 0.9696 -0.1915 12 Ag(107 Bbb -0.0048 0.103 0.037 0.034 0.4974 0.0923 0.8626 Bcc 0.0171 -0.371 -0.132 -0.124 0.8541 -0.2265 -0.4682 Baa -0.0160 0.348 0.124 0.116 0.9871 -0.1494 0.0580 13 Ag(107 Bbb 0.0028 -0.061 -0.022 -0.020 0.1560 0.9784 -0.1356 Bcc 0.0132 -0.287 -0.102 -0.096 -0.0365 0.1429 0.9891 Baa -0.0127 0.275 0.098 0.092 0.7298 -0.2119 -0.6500 14 Ag(107 Bbb -0.0116 0.252 0.090 0.084 0.1226 0.9759 -0.1805 Bcc 0.0243 -0.528 -0.188 -0.176 0.6725 0.0520 0.7382 Baa -0.0091 0.197 0.070 0.066 0.1593 0.9793 -0.1246 15 Ag(107 Bbb 0.0006 -0.014 -0.005 -0.005 -0.6846 0.2005 0.7008 Bcc 0.0084 -0.183 -0.065 -0.061 0.7113 -0.0263 0.7024 Baa -0.0092 0.200 0.071 0.067 0.9264 -0.1319 0.3527 16 Ag(107 Bbb -0.0006 0.012 0.004 0.004 -0.3669 -0.5271 0.7665 Bcc 0.0098 -0.213 -0.076 -0.071 -0.0848 0.8395 0.5367 Baa -0.0055 0.119 0.042 0.040 -0.2522 -0.4649 0.8487 17 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.7996 0.3937 0.4534 Bcc 0.0101 -0.219 -0.078 -0.073 -0.5449 0.7930 0.2725 Baa -0.0028 0.060 0.021 0.020 0.7356 -0.6748 -0.0586 18 Ag(107 Bbb -0.0013 0.028 0.010 0.009 -0.3963 -0.4990 0.7707 Bcc 0.0041 -0.088 -0.031 -0.029 0.5494 0.5437 0.6345 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 14:46:05 2008, MaxMem= 62914560 cpu: 3.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4657 LenP2D= 27898. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun May 18 14:47:37 2008, MaxMem= 62914560 cpu: 90.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 18 14:47:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun May 18 15:40:36 2008, MaxMem= 62914560 cpu: 3167.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11692594D+00-6.52339259D-01 1.15888677D+00 Polarizability= 6.64288717D+02 6.73287394D+00 3.61241528D+02 1.13093511D+02 1.21687002D+02 4.33732866D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000843 0.000001022 -0.000002121 2 6 -0.000001437 -0.000001666 -0.000001728 3 6 -0.000001075 -0.000004542 0.000000240 4 6 -0.000000232 -0.000004617 0.000001688 5 6 0.000000176 -0.000001878 0.000001196 6 7 -0.000000100 0.000000949 -0.000000520 7 1 -0.000001470 -0.000006646 0.000000546 8 1 -0.000001118 0.000003293 -0.000003480 9 1 -0.000002051 -0.000001480 -0.000002895 10 1 0.000000033 -0.000006773 0.000003228 11 1 0.000000857 -0.000001845 0.000002397 12 47 0.000000711 0.000005308 -0.000001280 13 47 0.000001743 0.000011937 -0.000002543 14 47 0.000001448 0.000010365 -0.000002319 15 47 0.000000358 0.000004059 -0.000001232 16 47 -0.000001061 -0.000000367 -0.000001645 17 47 0.000001128 -0.000001976 0.000002928 18 47 0.000002934 -0.000005143 0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011937 RMS 0.000003451 Leave Link 716 at Sun May 18 15:40:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun May 18 15:40:39 2008, MaxMem= 62914560 cpu: 2.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 15:40:43 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 15:41:15 2008, MaxMem= 62914560 cpu: 23.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1766.1206331328 hartrees. Leave Link 303 at Sun May 18 15:41:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 15:41:17 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84530026198 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84530026198 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 6.26D-04 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 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=5.27D-04 MaxDP=2.78D-02 OVMax= 9.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 1.00D+00 E= -1268.84579562183 Delta-E= -0.000495359852 Rises=F Damp=T DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84579562183 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.280D+00 0.720D+00 Coeff-En: 0.705D-01 0.930D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=5.32D-03 DE=-4.95D-04 OVMax= 3.39D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 1.07D+00 E= -1268.84641919195 Delta-E= -0.000623570113 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84641919195 IErMin= 3 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.141D+00 0.297D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.296D+00 0.564D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=2.61D-03 DE=-6.24D-04 OVMax= 5.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.33D-05 CP: 1.00D+00 9.37D-01 1.04D+00 E= -1268.84646750908 Delta-E= -0.000048317130 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84646750908 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.615D-01 0.332D-02 0.170D+00 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.614D-01 0.332D-02 0.170D+00 0.765D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=6.58D-04 DE=-4.83D-05 OVMax= 2.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 9.22D-01 1.09D+00 1.04D+00 E= -1268.84647056784 Delta-E= -0.000003058762 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84647056784 IErMin= 5 ErrMin= 6.63D-05 ErrMax= 6.63D-05 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 8.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.582D-01 0.292D-02 0.478D+00 0.557D+00 Coeff: 0.207D-01-0.582D-01 0.292D-02 0.478D+00 0.557D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.94D-04 DE=-3.06D-06 OVMax= 7.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 9.10D-01 1.12D+00 1.18D+00 9.52D-01 E= -1268.84647227350 Delta-E= -0.000001705660 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84647227350 IErMin= 6 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 4.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-02-0.336D-01-0.188D-01 0.154D+00 0.293D+00 0.598D+00 Coeff: 0.702D-02-0.336D-01-0.188D-01 0.154D+00 0.293D+00 0.598D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.90D-04 DE=-1.71D-06 OVMax= 6.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 9.07D-01 1.13D+00 1.20D+00 1.01D+00 CP: 1.02D+00 E= -1268.84647248421 Delta-E= -0.000000210711 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84647248421 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.118D-01-0.114D-01 0.119D-01 0.763D-01 0.371D+00 Coeff-Com: 0.562D+00 Coeff: 0.180D-02-0.118D-01-0.114D-01 0.119D-01 0.763D-01 0.371D+00 Coeff: 0.562D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.27D-04 DE=-2.11D-07 OVMax= 4.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 9.07D-01 1.14D+00 1.20D+00 1.06D+00 CP: 1.12D+00 1.11D+00 E= -1268.84647254183 Delta-E= -0.000000057621 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84647254183 IErMin= 8 ErrMin= 5.40D-06 ErrMax= 5.40D-06 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-03 0.180D-02-0.925D-03-0.386D-01-0.460D-01 0.548D-01 Coeff-Com: 0.338D+00 0.691D+00 Coeff: -0.824D-03 0.180D-02-0.925D-03-0.386D-01-0.460D-01 0.548D-01 Coeff: 0.338D+00 0.691D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.13D-04 DE=-5.76D-08 OVMax= 2.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 9.06D-01 1.14D+00 1.21D+00 1.08D+00 CP: 1.22D+00 1.31D+00 1.10D+00 E= -1268.84647256137 Delta-E= -0.000000019538 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84647256137 IErMin= 9 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.265D-02 0.178D-02-0.199D-01-0.369D-01-0.356D-01 Coeff-Com: 0.769D-01 0.369D+00 0.643D+00 Coeff: -0.540D-03 0.265D-02 0.178D-02-0.199D-01-0.369D-01-0.356D-01 Coeff: 0.769D-01 0.369D+00 0.643D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=4.74D-05 DE=-1.95D-08 OVMax= 1.18D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 9.06D-01 1.14D+00 1.21D+00 1.10D+00 CP: 1.26D+00 1.39D+00 1.23D+00 1.14D+00 E= -1268.84647256478 Delta-E= -0.000000003411 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84647256478 IErMin=10 ErrMin= 7.13D-07 ErrMax= 7.13D-07 EMaxC= 1.00D-01 BMatC= 7.07D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-05 0.722D-03 0.105D-02 0.362D-03-0.409D-02-0.270D-01 Coeff-Com: -0.532D-01-0.222D-01 0.315D+00 0.789D+00 Coeff: 0.436D-05 0.722D-03 0.105D-02 0.362D-03-0.409D-02-0.270D-01 Coeff: -0.532D-01-0.222D-01 0.315D+00 0.789D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=3.20D-05 DE=-3.41D-09 OVMax= 8.31D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 9.06D-01 1.14D+00 1.21D+00 1.10D+00 CP: 1.28D+00 1.45D+00 1.34D+00 1.34D+00 1.09D+00 E= -1268.84647256638 Delta-E= -0.000000001598 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84647256638 IErMin=11 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 7.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.234D-03 0.869D-04 0.450D-02 0.512D-02-0.605D-02 Coeff-Com: -0.341D-01-0.798D-01-0.930D-02 0.306D+00 0.814D+00 Coeff: 0.113D-03-0.234D-03 0.869D-04 0.450D-02 0.512D-02-0.605D-02 Coeff: -0.341D-01-0.798D-01-0.930D-02 0.306D+00 0.814D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.57D-05 DE=-1.60D-09 OVMax= 3.11D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 9.06D-01 1.14D+00 1.22D+00 1.10D+00 CP: 1.28D+00 1.47D+00 1.38D+00 1.45D+00 1.32D+00 CP: 9.79D-01 E= -1268.84647256648 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84647256648 IErMin=12 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-04-0.278D-03-0.150D-03 0.269D-02 0.412D-02 0.196D-02 Coeff-Com: -0.118D-01-0.503D-01-0.542D-01 0.600D-01 0.484D+00 0.563D+00 Coeff: 0.697D-04-0.278D-03-0.150D-03 0.269D-02 0.412D-02 0.196D-02 Coeff: -0.118D-01-0.503D-01-0.542D-01 0.600D-01 0.484D+00 0.563D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=4.19D-06 DE=-1.03D-10 OVMax= 9.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 9.06D-01 1.14D+00 1.22D+00 1.10D+00 CP: 1.28D+00 1.47D+00 1.39D+00 1.48D+00 1.36D+00 CP: 1.10D+00 1.06D+00 E= -1268.84647256662 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84647256662 IErMin=13 ErrMin= 6.12D-08 ErrMax= 6.12D-08 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-06-0.609D-04-0.794D-04 0.508D-04 0.374D-03 0.194D-02 Coeff-Com: 0.291D-02-0.960D-03-0.184D-01-0.600D-01-0.400D-03 0.248D+00 Coeff-Com: 0.826D+00 Coeff: -0.581D-06-0.609D-04-0.794D-04 0.508D-04 0.374D-03 0.194D-02 Coeff: 0.291D-02-0.960D-03-0.184D-01-0.600D-01-0.400D-03 0.248D+00 Coeff: 0.826D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.39D-06 DE=-1.41D-10 OVMax= 4.79D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 9.06D-01 1.14D+00 1.22D+00 1.10D+00 CP: 1.29D+00 1.48D+00 1.40D+00 1.49D+00 1.38D+00 CP: 1.17D+00 1.20D+00 9.79D-01 E= -1268.84647256649 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.84647256662 IErMin=14 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 8.15D-13 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-05 0.969D-05-0.817D-05-0.288D-03-0.318D-03 0.518D-03 Coeff-Com: 0.233D-02 0.577D-02-0.278D-02-0.283D-01-0.532D-01 0.368D-01 Coeff-Com: 0.357D+00 0.683D+00 Coeff: -0.816D-05 0.969D-05-0.817D-05-0.288D-03-0.318D-03 0.518D-03 Coeff: 0.233D-02 0.577D-02-0.278D-02-0.283D-01-0.532D-01 0.368D-01 Coeff: 0.357D+00 0.683D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=4.16D-07 DE= 1.38D-10 OVMax= 1.43D-06 SCF Done: E(UB+HF-LYP) = -1268.84647257 A.U. after 14 cycles Convg = 0.9361D-08 -V/T = 3.0314 S**2 = 0.7585 KE= 6.246130443650D+02 PE=-6.298812501529D+03 EE= 2.639232351464D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Leave Link 502 at Sun May 18 16:05:38 2008, MaxMem= 62914560 cpu: 1455.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.69082521D-01 **** Warning!!: The smallest beta delta epsilon is 0.48410952D-01 Leave Link 801 at Sun May 18 16:05:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 16:06:23 2008, MaxMem= 62914560 cpu: 35.8 (Enter /usr/local/gaussian/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 Sun May 18 16:06:24 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 16:51:45 2008, MaxMem= 62914560 cpu: 2711.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 9.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.643980D+03 2 -0.434137D+01 0.362915D+03 3 0.978649D+02 0.118091D+03 0.425325D+03 Isotropic polarizability for W= 0.000000 477.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 17:38:25 2008, MaxMem= 62914560 cpu: 2789.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40934 -10.28347 -10.27731 -10.26277 -10.25372 Alpha occ. eigenvalues -- -10.25120 -3.62972 -3.62880 -3.61573 -3.61382 Alpha occ. eigenvalues -- -3.60912 -3.60047 -3.58006 -2.27131 -2.26903 Alpha occ. eigenvalues -- -2.26798 -2.26712 -2.26669 -2.26454 -2.25626 Alpha occ. eigenvalues -- -2.25391 -2.25361 -2.25246 -2.25184 -2.25062 Alpha occ. eigenvalues -- -2.24937 -2.24727 -2.24550 -2.24077 -2.23858 Alpha occ. eigenvalues -- -2.23686 -2.22071 -2.21732 -2.21675 -1.00433 Alpha occ. eigenvalues -- -0.85457 -0.81584 -0.68330 -0.67812 -0.57958 Alpha occ. eigenvalues -- -0.53311 -0.51667 -0.48215 -0.46635 -0.45143 Alpha occ. eigenvalues -- -0.41518 -0.39863 -0.39400 -0.38234 -0.37409 Alpha occ. eigenvalues -- -0.37382 -0.36979 -0.36590 -0.35964 -0.35898 Alpha occ. eigenvalues -- -0.35790 -0.35338 -0.35173 -0.34994 -0.34715 Alpha occ. eigenvalues -- -0.34389 -0.34167 -0.33950 -0.33877 -0.33652 Alpha occ. eigenvalues -- -0.33480 -0.33401 -0.33300 -0.33199 -0.32813 Alpha occ. eigenvalues -- -0.32722 -0.32666 -0.32363 -0.32279 -0.32129 Alpha occ. eigenvalues -- -0.32043 -0.31580 -0.31326 -0.30417 -0.30412 Alpha occ. eigenvalues -- -0.30020 -0.29860 -0.29570 -0.29298 -0.26783 Alpha occ. eigenvalues -- -0.23875 -0.18723 -0.17320 Alpha virt. eigenvalues -- -0.10412 -0.08722 -0.08336 -0.07364 -0.06408 Alpha virt. eigenvalues -- -0.05878 -0.04385 -0.02798 -0.02595 -0.02228 Alpha virt. eigenvalues -- -0.01499 -0.00905 0.00452 0.00770 0.01388 Alpha virt. eigenvalues -- 0.01880 0.02239 0.02896 0.03133 0.03319 Alpha virt. eigenvalues -- 0.03897 0.04333 0.04655 0.05145 0.06418 Alpha virt. eigenvalues -- 0.06912 0.07301 0.07513 0.07955 0.08072 Alpha virt. eigenvalues -- 0.08568 0.09129 0.09911 0.10557 0.10883 Alpha virt. eigenvalues -- 0.11497 0.11810 0.11896 0.12456 0.13540 Alpha virt. eigenvalues -- 0.13773 0.14988 0.15273 0.15898 0.17309 Alpha virt. eigenvalues -- 0.17861 0.19064 0.19791 0.21692 0.22180 Alpha virt. eigenvalues -- 0.22341 0.23102 0.24196 0.26758 0.27801 Alpha virt. eigenvalues -- 0.29016 0.29675 0.31289 0.32831 0.34135 Alpha virt. eigenvalues -- 0.34543 0.35839 0.36737 0.37432 0.39335 Alpha virt. eigenvalues -- 0.40205 0.41693 0.42786 0.43471 0.46553 Alpha virt. eigenvalues -- 0.48337 0.50383 0.50809 0.51944 0.52755 Alpha virt. eigenvalues -- 0.53379 0.54566 0.55646 0.56794 0.57501 Alpha virt. eigenvalues -- 0.58411 0.59564 0.60833 0.61162 0.61343 Alpha virt. eigenvalues -- 0.62021 0.63169 0.63569 0.64896 0.66955 Alpha virt. eigenvalues -- 0.67634 0.68341 0.69240 0.69599 0.70147 Alpha virt. eigenvalues -- 0.73155 0.73724 0.75318 0.76720 0.78197 Alpha virt. eigenvalues -- 0.79397 0.81086 0.82526 0.82762 0.84653 Alpha virt. eigenvalues -- 0.85068 0.87576 0.89189 0.92696 0.94469 Alpha virt. eigenvalues -- 1.00674 1.02553 1.03927 1.07105 1.08092 Alpha virt. eigenvalues -- 1.09513 1.09971 1.14189 1.17523 1.21363 Alpha virt. eigenvalues -- 1.26101 1.38265 1.43449 1.52371 1.67421 Alpha virt. eigenvalues -- 1.77450 1.79796 1.97051 2.20163 2.93874 Beta occ. eigenvalues -- -14.40942 -10.28342 -10.27725 -10.26275 -10.25372 Beta occ. eigenvalues -- -10.25121 -3.62932 -3.62841 -3.61559 -3.61302 Beta occ. eigenvalues -- -3.60872 -3.60030 -3.58003 -2.27082 -2.26839 Beta occ. eigenvalues -- -2.26730 -2.26669 -2.26662 -2.26448 -2.25611 Beta occ. eigenvalues -- -2.25381 -2.25329 -2.25185 -2.25179 -2.25015 Beta occ. eigenvalues -- -2.24915 -2.24699 -2.24528 -2.24053 -2.23835 Beta occ. eigenvalues -- -2.23682 -2.22067 -2.21731 -2.21673 -1.00437 Beta occ. eigenvalues -- -0.85457 -0.81578 -0.68327 -0.67807 -0.57954 Beta occ. eigenvalues -- -0.53309 -0.51663 -0.48208 -0.46637 -0.45141 Beta occ. eigenvalues -- -0.41515 -0.39841 -0.39186 -0.38064 -0.37351 Beta occ. eigenvalues -- -0.37200 -0.36860 -0.36467 -0.35854 -0.35808 Beta occ. eigenvalues -- -0.35699 -0.35289 -0.35106 -0.34928 -0.34669 Beta occ. eigenvalues -- -0.34304 -0.34076 -0.33839 -0.33696 -0.33498 Beta occ. eigenvalues -- -0.33327 -0.33277 -0.33170 -0.33061 -0.32721 Beta occ. eigenvalues -- -0.32659 -0.32576 -0.32269 -0.32226 -0.32060 Beta occ. eigenvalues -- -0.32006 -0.31494 -0.31317 -0.30410 -0.30405 Beta occ. eigenvalues -- -0.29944 -0.29839 -0.29535 -0.29260 -0.26145 Beta occ. eigenvalues -- -0.23203 -0.18340 Beta virt. eigenvalues -- -0.13499 -0.10036 -0.08655 -0.08040 -0.06652 Beta virt. eigenvalues -- -0.06391 -0.05622 -0.04107 -0.02489 -0.02297 Beta virt. eigenvalues -- -0.01761 -0.01242 -0.00686 0.00790 0.00881 Beta virt. eigenvalues -- 0.01458 0.02043 0.02295 0.02921 0.03219 Beta virt. eigenvalues -- 0.03383 0.04026 0.04410 0.04719 0.05286 Beta virt. eigenvalues -- 0.06522 0.07054 0.07418 0.07587 0.08029 Beta virt. eigenvalues -- 0.08165 0.08677 0.09245 0.10107 0.10614 Beta virt. eigenvalues -- 0.11017 0.11632 0.11899 0.12031 0.12740 Beta virt. eigenvalues -- 0.13712 0.13926 0.15018 0.15372 0.16300 Beta virt. eigenvalues -- 0.17398 0.17923 0.19220 0.20041 0.21885 Beta virt. eigenvalues -- 0.22294 0.22491 0.23160 0.24290 0.26917 Beta virt. eigenvalues -- 0.27871 0.29044 0.29824 0.31391 0.32861 Beta virt. eigenvalues -- 0.34166 0.34555 0.35845 0.36759 0.37478 Beta virt. eigenvalues -- 0.39332 0.40223 0.41744 0.42797 0.43571 Beta virt. eigenvalues -- 0.46583 0.48666 0.50658 0.51117 0.52211 Beta virt. eigenvalues -- 0.52884 0.53630 0.54887 0.55838 0.57000 Beta virt. eigenvalues -- 0.57738 0.58633 0.59718 0.60932 0.61267 Beta virt. eigenvalues -- 0.61621 0.62230 0.63387 0.63746 0.65097 Beta virt. eigenvalues -- 0.67056 0.67845 0.68504 0.69418 0.69803 Beta virt. eigenvalues -- 0.70312 0.73589 0.73943 0.75520 0.76863 Beta virt. eigenvalues -- 0.78335 0.79631 0.81234 0.82647 0.82937 Beta virt. eigenvalues -- 0.84809 0.85400 0.87726 0.89355 0.92856 Beta virt. eigenvalues -- 0.94693 1.00874 1.02603 1.04178 1.07131 Beta virt. eigenvalues -- 1.08112 1.09619 1.10016 1.14184 1.17516 Beta virt. eigenvalues -- 1.21434 1.26108 1.38264 1.43586 1.52524 Beta virt. eigenvalues -- 1.67441 1.77595 1.79868 1.97148 2.20255 Beta virt. eigenvalues -- 2.93911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237710 0.464733 -0.070027 -0.021828 -0.181893 0.430917 2 C 0.464733 5.057053 0.519728 -0.051227 -0.021659 -0.048023 3 C -0.070027 0.519728 5.014081 0.513535 -0.067761 -0.033441 4 C -0.021828 -0.051227 0.513535 5.056415 0.457297 -0.044866 5 C -0.181893 -0.021659 -0.067761 0.457297 5.284039 0.408825 6 N 0.430917 -0.048023 -0.033441 -0.044866 0.408825 6.455151 7 H 0.004065 -0.025505 0.326744 -0.024911 0.004329 -0.000163 8 H 0.330017 -0.039784 0.004844 -0.000701 0.004782 -0.025030 9 H -0.018336 0.319064 -0.018116 0.003492 0.000705 0.003425 10 H 0.000657 0.003875 -0.022823 0.318752 -0.019242 0.003560 11 H 0.004012 -0.000684 0.005185 -0.034606 0.320617 -0.024696 12 Ag -0.006236 -0.001083 -0.003838 0.001513 -0.016449 0.095627 13 Ag -0.001702 0.001133 -0.000195 0.000427 -0.002568 0.003374 14 Ag 0.000342 -0.000111 -0.000116 -0.000242 0.000713 -0.005416 15 Ag -0.003131 0.000527 0.000355 0.000818 0.005544 0.004953 16 Ag 0.000030 0.000028 -0.000027 -0.000007 -0.000482 0.000346 17 Ag 0.000293 -0.000311 -0.000106 -0.000649 -0.012333 -0.002007 18 Ag -0.000394 0.000292 0.000324 0.003821 -0.015798 0.000495 7 8 9 10 11 12 1 C 0.004065 0.330017 -0.018336 0.000657 0.004012 -0.006236 2 C -0.025505 -0.039784 0.319064 0.003875 -0.000684 -0.001083 3 C 0.326744 0.004844 -0.018116 -0.022823 0.005185 -0.003838 4 C -0.024911 -0.000701 0.003492 0.318752 -0.034606 0.001513 5 C 0.004329 0.004782 0.000705 -0.019242 0.320617 -0.016449 6 N -0.000163 -0.025030 0.003425 0.003560 -0.024696 0.095627 7 H 0.469386 -0.000066 -0.001627 -0.001682 -0.000057 0.000751 8 H -0.000066 0.468402 0.000936 0.000002 -0.000096 0.010512 9 H -0.001627 0.000936 0.461998 -0.000085 0.000002 0.001640 10 H -0.001682 0.000002 -0.000085 0.463475 0.000600 -0.000240 11 H -0.000057 -0.000096 0.000002 0.000600 0.431751 0.003656 12 Ag 0.000751 0.010512 0.001640 -0.000240 0.003656 18.450078 13 Ag 0.000008 -0.003300 -0.000255 0.000021 0.000298 0.064472 14 Ag 0.000010 -0.000800 0.000017 0.000013 0.000251 0.080622 15 Ag -0.000084 0.000286 0.000120 0.000036 -0.003707 0.051863 16 Ag 0.000005 -0.000026 -0.000001 0.000108 0.000084 0.012795 17 Ag -0.000087 0.000080 0.000007 0.002573 0.012375 0.021012 18 Ag 0.000070 0.000045 -0.000059 0.004097 0.012771 0.004998 13 14 15 16 17 18 1 C -0.001702 0.000342 -0.003131 0.000030 0.000293 -0.000394 2 C 0.001133 -0.000111 0.000527 0.000028 -0.000311 0.000292 3 C -0.000195 -0.000116 0.000355 -0.000027 -0.000106 0.000324 4 C 0.000427 -0.000242 0.000818 -0.000007 -0.000649 0.003821 5 C -0.002568 0.000713 0.005544 -0.000482 -0.012333 -0.015798 6 N 0.003374 -0.005416 0.004953 0.000346 -0.002007 0.000495 7 H 0.000008 0.000010 -0.000084 0.000005 -0.000087 0.000070 8 H -0.003300 -0.000800 0.000286 -0.000026 0.000080 0.000045 9 H -0.000255 0.000017 0.000120 -0.000001 0.000007 -0.000059 10 H 0.000021 0.000013 0.000036 0.000108 0.002573 0.004097 11 H 0.000298 0.000251 -0.003707 0.000084 0.012375 0.012771 12 Ag 0.064472 0.080622 0.051863 0.012795 0.021012 0.004998 13 Ag 18.926013 0.073963 0.026878 0.001662 -0.003742 0.000103 14 Ag 0.073963 18.616164 0.113517 -0.000976 0.011069 0.000078 15 Ag 0.026878 0.113517 18.714672 0.115840 0.028400 0.013838 16 Ag 0.001662 -0.000976 0.115840 18.858566 0.100959 -0.000546 17 Ag -0.003742 0.011069 0.028400 0.100959 18.695378 0.229257 18 Ag 0.000103 0.000078 0.013838 -0.000546 0.229257 18.957953 Mulliken atomic charges: 1 1 C -0.169226 2 C -0.178046 3 C -0.168348 4 C -0.177033 5 C -0.148666 6 N -0.223031 7 H 0.248812 8 H 0.249896 9 H 0.247073 10 H 0.246303 11 H 0.272245 12 Ag 0.228306 13 Ag -0.086590 14 Ag 0.110903 15 Ag -0.070725 16 Ag -0.088358 17 Ag -0.082167 18 Ag -0.211345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080669 2 C 0.069027 3 C 0.080464 4 C 0.069270 5 C 0.123578 6 N -0.223031 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.228306 13 Ag -0.086590 14 Ag 0.110903 15 Ag -0.070725 16 Ag -0.088358 17 Ag -0.082167 18 Ag -0.211345 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006930 -0.001111 0.000042 0.000001 -0.000084 -0.000871 2 C -0.001111 0.000297 -0.000354 0.000012 0.000027 0.000119 3 C 0.000042 -0.000354 0.001960 0.000121 -0.000060 0.000043 4 C 0.000001 0.000012 0.000121 -0.001139 -0.000267 0.000123 5 C -0.000084 0.000027 -0.000060 -0.000267 0.007878 -0.000862 6 N -0.000871 0.000119 0.000043 0.000123 -0.000862 -0.004640 7 H -0.000006 -0.000008 -0.000010 -0.000014 0.000007 0.000000 8 H -0.000765 0.000064 -0.000024 -0.000002 0.000035 0.000220 9 H -0.000039 0.000063 -0.000005 -0.000002 -0.000002 -0.000003 10 H -0.000003 -0.000005 0.000007 0.000070 -0.000092 0.000001 11 H 0.000004 -0.000009 -0.000003 0.000025 -0.000800 0.000128 12 Ag -0.000351 -0.000010 0.000042 0.000135 -0.004017 0.004049 13 Ag -0.002999 0.000215 -0.000032 -0.000048 0.000764 -0.000217 14 Ag 0.000406 -0.000041 0.000010 0.000023 -0.000339 0.000495 15 Ag -0.000193 0.000078 -0.000044 -0.000019 0.000379 -0.000615 16 Ag 0.000026 -0.000007 0.000001 -0.000006 0.000094 -0.000009 17 Ag 0.000081 -0.000016 -0.000002 0.000080 -0.000951 0.000178 18 Ag 0.000001 -0.000015 -0.000010 0.000035 -0.000974 0.000069 7 8 9 10 11 12 1 C -0.000006 -0.000765 -0.000039 -0.000003 0.000004 -0.000351 2 C -0.000008 0.000064 0.000063 -0.000005 -0.000009 -0.000010 3 C -0.000010 -0.000024 -0.000005 0.000007 -0.000003 0.000042 4 C -0.000014 -0.000002 -0.000002 0.000070 0.000025 0.000135 5 C 0.000007 0.000035 -0.000002 -0.000092 -0.000800 -0.004017 6 N 0.000000 0.000220 -0.000003 0.000001 0.000128 0.004049 7 H -0.000074 0.000000 0.000000 0.000002 0.000000 -0.000001 8 H 0.000000 -0.000188 -0.000002 0.000000 -0.000001 -0.000199 9 H 0.000000 -0.000002 0.000003 0.000000 0.000000 -0.000020 10 H 0.000002 0.000000 0.000000 0.000002 0.000010 0.000026 11 H 0.000000 -0.000001 0.000000 0.000010 -0.000168 0.000484 12 Ag -0.000001 -0.000199 -0.000020 0.000026 0.000484 0.024748 13 Ag 0.000000 0.001109 0.000019 0.000002 -0.000043 -0.019367 14 Ag 0.000000 -0.000140 -0.000003 -0.000001 0.000020 0.002637 15 Ag -0.000001 0.000073 0.000004 -0.000019 -0.000017 0.024175 16 Ag 0.000000 -0.000005 0.000000 0.000000 -0.000035 -0.005114 17 Ag 0.000000 -0.000019 -0.000001 -0.000014 0.000280 0.002688 18 Ag 0.000002 -0.000002 0.000000 0.000056 0.000383 0.002353 13 14 15 16 17 18 1 C -0.002999 0.000406 -0.000193 0.000026 0.000081 0.000001 2 C 0.000215 -0.000041 0.000078 -0.000007 -0.000016 -0.000015 3 C -0.000032 0.000010 -0.000044 0.000001 -0.000002 -0.000010 4 C -0.000048 0.000023 -0.000019 -0.000006 0.000080 0.000035 5 C 0.000764 -0.000339 0.000379 0.000094 -0.000951 -0.000974 6 N -0.000217 0.000495 -0.000615 -0.000009 0.000178 0.000069 7 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000002 8 H 0.001109 -0.000140 0.000073 -0.000005 -0.000019 -0.000002 9 H 0.000019 -0.000003 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 -0.000001 -0.000019 0.000000 -0.000014 0.000056 11 H -0.000043 0.000020 -0.000017 -0.000035 0.000280 0.000383 12 Ag -0.019367 0.002637 0.024175 -0.005114 0.002688 0.002353 13 Ag 0.588740 -0.050207 -0.008198 0.000629 -0.002273 -0.000248 14 Ag -0.050207 0.058691 0.054851 -0.004024 0.002772 0.000256 15 Ag -0.008198 0.054851 0.055041 -0.019800 -0.005422 -0.000644 16 Ag 0.000629 -0.004024 -0.019800 0.294955 0.008363 -0.002989 17 Ag -0.002273 0.002772 -0.005422 0.008363 0.006913 -0.000506 18 Ag -0.000248 0.000256 -0.000644 -0.002989 -0.000506 0.012387 Mulliken atomic spin densities: 1 1 C 0.001070 2 C -0.000701 3 C 0.001681 4 C -0.000873 5 C 0.000736 6 N -0.001794 7 H -0.000104 8 H 0.000154 9 H 0.000014 10 H 0.000042 11 H 0.000257 12 Ag 0.032256 13 Ag 0.507846 14 Ag 0.065407 15 Ag 0.099629 16 Ag 0.272078 17 Ag 0.012150 18 Ag 0.010153 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.091296 2 C -0.084490 3 C 0.106045 4 C -0.143998 5 C 0.069228 6 N -0.321223 7 H 0.053137 8 H 0.071975 9 H 0.060034 10 H 0.078456 11 H 0.060378 12 Ag 0.329916 13 Ag -0.091073 14 Ag 0.123991 15 Ag -0.037087 16 Ag -0.216830 17 Ag 0.092173 18 Ag -0.241929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.163271 2 C -0.024456 3 C 0.159183 4 C -0.065542 5 C 0.129606 6 N -0.321223 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.329916 13 Ag -0.091073 14 Ag 0.123991 15 Ag -0.037087 16 Ag -0.216830 17 Ag 0.092173 18 Ag -0.241929 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22190.7564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5176 Y= -1.6627 Z= 2.4412 Tot= 9.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -241.0601 YY= -182.6271 ZZ= -161.5935 XY= -13.2499 XZ= 17.7772 YZ= 6.8202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9665 YY= 12.4665 ZZ= 33.5000 XY= -13.2499 XZ= 17.7772 YZ= 6.8202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2639.9615 YYY= -136.3500 ZZZ= 1309.8432 XYY= -757.6823 XXY= -154.7371 XXZ= 582.8379 XZZ= -727.7518 YZZ= -50.3711 YYZ= 479.7852 XYZ= 33.2768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-28165.6196 YYYY= -1969.6993 ZZZZ=-11582.7070 XXXY= -1604.3355 XXXZ= 6301.6292 YYYX= -772.3490 YYYZ= -513.6791 ZZZX= 5410.5550 ZZZY= -418.3065 XXYY= -4697.9200 XXZZ= -6418.4904 YYZZ= -2421.7612 XXYZ= 22.8558 YYXZ= 1913.9742 ZZXY= -276.1267 N-N= 1.766120633133D+03 E-N=-6.298812483129D+03 KE= 6.246130443650D+02 Exact polarizability: 643.980 -4.341 362.915 97.865 118.091 425.325 Approx polarizability:1171.581 -59.766 687.830 179.622 234.246 739.901 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00187 2.09899 0.74897 0.70015 2 C(13) 0.00015 0.17321 0.06181 0.05778 3 C(13) 0.00024 0.27491 0.09809 0.09170 4 C(13) -0.00018 -0.20481 -0.07308 -0.06832 5 C(13) 0.00263 2.96004 1.05622 0.98736 6 N(14) -0.00378 -1.22195 -0.43602 -0.40760 7 H(1) -0.00003 -0.11502 -0.04104 -0.03837 8 H(1) 0.00006 0.24783 0.08843 0.08267 9 H(1) 0.00000 -0.00304 -0.00108 -0.00101 10 H(1) 0.00000 0.00479 0.00171 0.00160 11 H(1) -0.00004 -0.16592 -0.05921 -0.05535 12 Ag(107 0.00000 0.00013 0.00005 0.00004 13 Ag(107 0.00005 -0.00997 -0.00356 -0.00333 14 Ag(107 0.00000 -0.00023 -0.00008 -0.00008 15 Ag(107 0.00001 -0.00103 -0.00037 -0.00034 16 Ag(107 0.00003 -0.00484 -0.00173 -0.00161 17 Ag(107 0.00000 -0.00008 -0.00003 -0.00003 18 Ag(107 0.00000 -0.00003 -0.00001 -0.00001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000564 -0.001142 0.001706 2 Atom -0.000162 -0.000983 0.001144 3 Atom -0.000944 0.001136 -0.000193 4 Atom -0.000147 -0.001028 0.001175 5 Atom 0.000878 -0.000937 0.000059 6 Atom 0.002570 -0.000922 -0.001649 7 Atom -0.000258 -0.000262 0.000520 8 Atom -0.000795 -0.001361 0.002157 9 Atom -0.000217 -0.000435 0.000652 10 Atom -0.000203 -0.000313 0.000516 11 Atom -0.000146 -0.000848 0.000994 12 Atom 0.012529 -0.011897 -0.000632 13 Atom -0.014970 0.001351 0.013619 14 Atom 0.007223 -0.012553 0.005329 15 Atom 0.001950 -0.008278 0.006328 16 Atom -0.008441 0.006325 0.002115 17 Atom 0.000611 0.003679 -0.004289 18 Atom -0.000417 -0.000270 0.000687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001068 0.001641 -0.000780 2 Atom 0.000250 -0.000392 0.000561 3 Atom -0.000577 0.000041 -0.000296 4 Atom 0.000400 -0.000085 0.000676 5 Atom -0.001787 -0.001468 0.001018 6 Atom 0.000976 0.000622 -0.000202 7 Atom -0.000048 -0.000096 0.000139 8 Atom 0.000305 0.000044 -0.000123 9 Atom -0.000014 -0.000225 0.000023 10 Atom 0.000006 -0.000021 0.000283 11 Atom 0.000562 -0.000249 0.000740 12 Atom -0.005564 -0.006909 0.003648 13 Atom 0.002300 -0.001543 0.002067 14 Atom 0.000582 0.018041 0.000939 15 Atom -0.001088 0.003286 0.001510 16 Atom 0.001530 -0.003339 0.005038 17 Atom -0.006564 -0.001778 0.002882 18 Atom 0.001928 0.001744 0.001604 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.271 -0.097 -0.090 0.6936 0.7027 -0.1582 1 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 -0.5384 0.6517 0.5343 Bcc 0.0029 0.392 0.140 0.131 0.4786 -0.2854 0.8304 Baa -0.0012 -0.165 -0.059 -0.055 -0.3111 0.9122 -0.2667 2 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9262 0.3539 0.1301 Bcc 0.0014 0.182 0.065 0.061 -0.2130 0.2066 0.9550 Baa -0.0011 -0.147 -0.052 -0.049 0.9661 0.2552 0.0392 3 C(13) Bbb -0.0002 -0.033 -0.012 -0.011 -0.0856 0.1737 0.9811 Bcc 0.0013 0.180 0.064 0.060 -0.2435 0.9512 -0.1896 Baa -0.0014 -0.182 -0.065 -0.061 -0.3194 0.9129 -0.2543 4 C(13) Bbb 0.0000 -0.001 0.000 0.000 0.9474 0.3024 -0.1046 Bcc 0.0014 0.183 0.065 0.061 0.0186 0.2743 0.9615 Baa -0.0020 -0.274 -0.098 -0.091 0.4924 0.8670 -0.0760 5 C(13) Bbb -0.0010 -0.134 -0.048 -0.045 0.4799 -0.1977 0.8548 Bcc 0.0030 0.408 0.146 0.136 0.7261 -0.4574 -0.5134 Baa -0.0019 -0.073 -0.026 -0.024 -0.2121 0.4008 0.8913 6 N(14) Bbb -0.0010 -0.039 -0.014 -0.013 -0.1653 0.8842 -0.4370 Bcc 0.0029 0.112 0.040 0.037 0.9632 0.2400 0.1212 Baa -0.0003 -0.166 -0.059 -0.055 0.6154 0.7859 -0.0601 7 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 0.7782 -0.5937 0.2048 Bcc 0.0006 0.297 0.106 0.099 -0.1253 0.1728 0.9770 Baa -0.0015 -0.800 -0.285 -0.267 -0.3997 0.9160 0.0357 8 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 0.9166 0.3998 0.0033 Bcc 0.0022 1.153 0.411 0.385 0.0113 -0.0341 0.9994 Baa -0.0004 -0.233 -0.083 -0.078 0.0548 0.9984 -0.0100 9 H(1) Bbb -0.0003 -0.145 -0.052 -0.048 0.9700 -0.0509 0.2375 Bcc 0.0007 0.378 0.135 0.126 -0.2367 0.0227 0.9713 Baa -0.0004 -0.214 -0.076 -0.071 -0.0583 0.9536 -0.2953 10 H(1) Bbb -0.0002 -0.108 -0.039 -0.036 0.9980 0.0623 0.0040 Bcc 0.0006 0.322 0.115 0.107 -0.0222 0.2945 0.9554 Baa -0.0014 -0.750 -0.268 -0.250 -0.4373 0.8457 -0.3060 11 H(1) Bbb 0.0002 0.080 0.029 0.027 0.8985 0.4254 -0.1084 Bcc 0.0013 0.670 0.239 0.224 -0.0385 0.3224 0.9458 Baa -0.0135 0.293 0.105 0.098 0.1565 0.9691 -0.1905 12 Ag(107 Bbb -0.0035 0.075 0.027 0.025 0.4256 0.1079 0.8985 Bcc 0.0170 -0.368 -0.131 -0.123 0.8913 -0.2217 -0.3956 Baa -0.0154 0.334 0.119 0.111 0.9877 -0.1433 0.0627 13 Ag(107 Bbb 0.0014 -0.030 -0.011 -0.010 0.1511 0.9776 -0.1463 Bcc 0.0140 -0.304 -0.108 -0.101 -0.0404 0.1540 0.9873 Baa -0.0127 0.275 0.098 0.092 0.1885 0.9527 -0.2386 14 Ag(107 Bbb -0.0117 0.254 0.091 0.085 -0.6625 0.3027 0.6852 Bcc 0.0244 -0.529 -0.189 -0.176 0.7249 0.0289 0.6882 Baa -0.0086 0.187 0.067 0.062 0.1413 0.9814 -0.1301 15 Ag(107 Bbb 0.0005 -0.011 -0.004 -0.004 0.8756 -0.1852 -0.4462 Bcc 0.0081 -0.176 -0.063 -0.059 0.4620 0.0509 0.8854 Baa -0.0100 0.216 0.077 0.072 0.9231 -0.1901 0.3344 16 Ag(107 Bbb 0.0003 -0.006 -0.002 -0.002 -0.3831 -0.5314 0.7555 Bcc 0.0097 -0.210 -0.075 -0.070 -0.0341 0.8255 0.5633 Baa -0.0053 0.115 0.041 0.038 -0.2484 -0.4556 0.8548 17 Ag(107 Bbb -0.0044 0.095 0.034 0.032 0.7612 0.4540 0.4631 Bcc 0.0097 -0.210 -0.075 -0.070 -0.5991 0.7657 0.2340 Baa -0.0023 0.050 0.018 0.017 0.7558 -0.6481 -0.0937 18 Ag(107 Bbb -0.0013 0.027 0.010 0.009 -0.3625 -0.5333 0.7643 Bcc 0.0035 -0.077 -0.027 -0.026 0.5453 0.5437 0.6380 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 17:38:29 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.35108234D+00-6.54152396D-01 9.60444502D-01 Polarizability= 6.43980462D+02-4.34136716D+00 3.62914859D+02 9.78649002D+01 1.18091208D+02 4.25325153D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254422 -0.000144280 -0.000220333 2 6 -0.000093331 -0.000051657 0.000294458 3 6 -0.000174689 -0.000135578 0.000055364 4 6 0.000158557 -0.000123149 -0.000488652 5 6 0.000065828 0.000118875 0.000375849 6 7 0.000425647 0.000002551 -0.000420360 7 1 -0.000189361 0.000003394 -0.000080523 8 1 -0.000076136 0.000047596 0.000236452 9 1 0.000039155 0.000116050 -0.000101944 10 1 -0.000066137 0.000081690 0.000068409 11 1 -0.000237312 -0.000037148 0.000007335 12 47 -0.000257735 0.000144569 0.000481282 13 47 0.000421739 -0.000069292 -0.000143956 14 47 -0.000453596 0.000132634 -0.000006617 15 47 -0.000276985 0.000081187 -0.000130539 16 47 0.000381525 -0.000090370 0.000126922 17 47 0.000420151 -0.000180546 -0.000076385 18 47 0.000167101 0.000103474 0.000023238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488652 RMS 0.000217566 Leave Link 716 at Sun May 18 17:38:30 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun May 18 17:38:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 17:38:34 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 17:38:57 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1761.1761517334 hartrees. Leave Link 303 at Sun May 18 17:38:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 17:39:00 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83729944144 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83729944144 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 6.26D-04 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 GapD= 0.034 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.80D-04 MaxDP=3.09D-02 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 E= -1268.83769685233 Delta-E= -0.000397410891 Rises=F Damp=T DIIS: error= 5.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83769685233 IErMin= 2 ErrMin= 5.99D-04 ErrMax= 5.99D-04 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03 Coeff-Com: -0.308D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.306D+00 0.131D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=9.04D-03 DE=-3.97D-04 OVMax= 5.72D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 1.00D+00 2.02D+00 E= -1268.83844373863 Delta-E= -0.000746886296 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83844373863 IErMin= 3 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 9.87D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.669D-01 0.494D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.668D-01 0.493D+00 0.574D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.61D-05 MaxDP=3.46D-03 DE=-7.47D-04 OVMax= 6.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.97D-05 CP: 1.00D+00 1.73D+00 1.07D+00 E= -1268.83850085706 Delta-E= -0.000057118427 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83850085706 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 9.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.803D-01-0.397D-01 0.139D+00 0.820D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.802D-01-0.397D-01 0.139D+00 0.820D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=8.37D-04 DE=-5.71D-05 OVMax= 2.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 1.72D+00 1.12D+00 1.12D+00 E= -1268.83850331584 Delta-E= -0.000002458788 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83850331584 IErMin= 5 ErrMin= 8.94D-05 ErrMax= 8.94D-05 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 7.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-01-0.122D+00 0.631D-02 0.544D+00 0.490D+00 Coeff: 0.820D-01-0.122D+00 0.631D-02 0.544D+00 0.490D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.39D-04 DE=-2.46D-06 OVMax= 9.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 1.00D+00 1.70D+00 1.16D+00 1.23D+00 9.40D-01 E= -1268.83850561519 Delta-E= -0.000002299350 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83850561519 IErMin= 6 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 6.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01-0.732D-01-0.173D-01 0.150D+00 0.243D+00 0.653D+00 Coeff: 0.442D-01-0.732D-01-0.173D-01 0.150D+00 0.243D+00 0.653D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=3.35D-04 DE=-2.30D-06 OVMax= 6.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 1.69D+00 1.18D+00 1.27D+00 1.04D+00 CP: 1.14D+00 E= -1268.83850594423 Delta-E= -0.000000329042 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83850594423 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 5.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.306D-01-0.101D-01 0.342D-02 0.571D-01 0.382D+00 Coeff-Com: 0.580D+00 Coeff: 0.185D-01-0.306D-01-0.101D-01 0.342D-02 0.571D-01 0.382D+00 Coeff: 0.580D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=1.40D-04 DE=-3.29D-07 OVMax= 4.73D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.69D+00 1.18D+00 1.28D+00 1.11D+00 CP: 1.30D+00 1.12D+00 E= -1268.83850602949 Delta-E= -0.000000085253 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83850602949 IErMin= 8 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04 0.580D-03 0.387D-03-0.495D-01-0.502D-01 0.274D-01 Coeff-Com: 0.379D+00 0.692D+00 Coeff: -0.485D-04 0.580D-03 0.387D-03-0.495D-01-0.502D-01 0.274D-01 Coeff: 0.379D+00 0.692D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.54D-04 DE=-8.53D-08 OVMax= 3.75D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.73D-07 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.14D+00 CP: 1.43D+00 1.39D+00 1.19D+00 E= -1268.83850606585 Delta-E= -0.000000036358 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83850606585 IErMin= 9 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.385D-02 0.260D-02-0.161D-01-0.299D-01-0.657D-01 Coeff-Com: 0.499D-01 0.307D+00 0.750D+00 Coeff: -0.195D-02 0.385D-02 0.260D-02-0.161D-01-0.299D-01-0.657D-01 Coeff: 0.499D-01 0.307D+00 0.750D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=7.51D-05 DE=-3.64D-08 OVMax= 2.00D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.17D+00 CP: 1.48D+00 1.51D+00 1.42D+00 1.25D+00 E= -1268.83850607253 Delta-E= -0.000000006683 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83850607253 IErMin=10 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-03 0.147D-02 0.148D-02 0.358D-02-0.241D-02-0.394D-01 Coeff-Com: -0.693D-01-0.303D-01 0.414D+00 0.722D+00 Coeff: -0.637D-03 0.147D-02 0.148D-02 0.358D-02-0.241D-02-0.394D-01 Coeff: -0.693D-01-0.303D-01 0.414D+00 0.722D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=3.65D-05 DE=-6.68D-09 OVMax= 1.12D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.17D+00 CP: 1.51D+00 1.58D+00 1.57D+00 1.45D+00 1.06D+00 E= -1268.83850607401 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83850607401 IErMin=11 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.612D-03-0.429D-04 0.564D-02 0.557D-02-0.263D-02 Coeff-Com: -0.326D-01-0.876D-01-0.368D-01 0.312D+00 0.837D+00 Coeff: 0.392D-03-0.612D-03-0.429D-04 0.564D-02 0.557D-02-0.263D-02 Coeff: -0.326D-01-0.876D-01-0.368D-01 0.312D+00 0.837D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.40D-05 DE=-1.49D-09 OVMax= 4.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.50D-08 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.18D+00 CP: 1.52D+00 1.61D+00 1.63D+00 1.59D+00 1.30D+00 CP: 9.78D-01 E= -1268.83850607446 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83850607446 IErMin=12 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.511D-03-0.183D-03 0.236D-02 0.293D-02 0.376D-02 Coeff-Com: -0.798D-02-0.408D-01-0.595D-01 0.703D-01 0.402D+00 0.627D+00 Coeff: 0.301D-03-0.511D-03-0.183D-03 0.236D-02 0.293D-02 0.376D-02 Coeff: -0.798D-02-0.408D-01-0.595D-01 0.703D-01 0.402D+00 0.627D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=3.73D-06 DE=-4.51D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.18D+00 CP: 1.52D+00 1.62D+00 1.64D+00 1.61D+00 1.33D+00 CP: 1.07D+00 1.05D+00 E= -1268.83850607508 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83850607508 IErMin=13 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.112D-03-0.794D-04-0.104D-03 0.113D-03 0.229D-02 Coeff-Com: 0.271D-02-0.550D-03-0.206D-01-0.425D-01 0.364D-02 0.322D+00 Coeff-Com: 0.733D+00 Coeff: 0.561D-04-0.112D-03-0.794D-04-0.104D-03 0.113D-03 0.229D-02 Coeff: 0.271D-02-0.550D-03-0.206D-01-0.425D-01 0.364D-02 0.322D+00 Coeff: 0.733D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.43D-06 DE=-6.11D-10 OVMax= 4.42D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.69D+00 1.19D+00 1.30D+00 1.18D+00 CP: 1.53D+00 1.62D+00 1.65D+00 1.62D+00 1.35D+00 CP: 1.10D+00 1.17D+00 9.33D-01 E= -1268.83850607530 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83850607530 IErMin=14 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 7.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-05 0.104D-04-0.127D-04-0.346D-03-0.284D-03 0.698D-03 Coeff-Com: 0.230D-02 0.510D-02-0.287D-02-0.268D-01-0.488D-01 0.751D-01 Coeff-Com: 0.364D+00 0.632D+00 Coeff: -0.961D-05 0.104D-04-0.127D-04-0.346D-03-0.284D-03 0.698D-03 Coeff: 0.230D-02 0.510D-02-0.287D-02-0.268D-01-0.488D-01 0.751D-01 Coeff: 0.364D+00 0.632D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=4.97D-07 DE=-2.22D-10 OVMax= 1.13D-06 SCF Done: E(UB+HF-LYP) = -1268.83850608 A.U. after 14 cycles Convg = 0.9286D-08 -V/T = 3.0314 S**2 = 0.7590 KE= 6.246254933166D+02 PE=-6.293880923390D+03 EE= 2.639240772265D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Sun May 18 18:03:32 2008, MaxMem= 62914560 cpu: 1466.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.68275280D-01 **** Warning!!: The smallest beta delta epsilon is 0.40571864D-01 Leave Link 801 at Sun May 18 18:03:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 18:04:09 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/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 Sun May 18 18:04:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 18:49:30 2008, MaxMem= 62914560 cpu: 2709.8 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 9.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.701379D+03 2 0.206702D+02 0.361956D+03 3 0.135355D+03 0.127551D+03 0.447041D+03 Isotropic polarizability for W= 0.000000 503.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 19:36:42 2008, MaxMem= 62914560 cpu: 2821.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38859 -10.26524 -10.25572 -10.24447 -10.23715 Alpha occ. eigenvalues -- -10.23049 -3.60279 -3.60013 -3.58505 -3.58292 Alpha occ. eigenvalues -- -3.57739 -3.56511 -3.54595 -2.24365 -2.24187 Alpha occ. eigenvalues -- -2.23995 -2.23954 -2.23888 -2.23591 -2.22470 Alpha occ. eigenvalues -- -2.22370 -2.22347 -2.22167 -2.22101 -2.21895 Alpha occ. eigenvalues -- -2.21764 -2.21571 -2.21400 -2.20566 -2.20318 Alpha occ. eigenvalues -- -2.20138 -2.18662 -2.18331 -2.18272 -0.98427 Alpha occ. eigenvalues -- -0.83586 -0.79649 -0.66395 -0.65921 -0.56051 Alpha occ. eigenvalues -- -0.51395 -0.49793 -0.46289 -0.44679 -0.43157 Alpha occ. eigenvalues -- -0.39589 -0.37393 -0.36475 -0.35167 -0.34657 Alpha occ. eigenvalues -- -0.34523 -0.33990 -0.33603 -0.33089 -0.32948 Alpha occ. eigenvalues -- -0.32818 -0.32496 -0.32433 -0.31928 -0.31711 Alpha occ. eigenvalues -- -0.31212 -0.31079 -0.30965 -0.30819 -0.30723 Alpha occ. eigenvalues -- -0.30632 -0.30500 -0.30331 -0.30064 -0.30031 Alpha occ. eigenvalues -- -0.29569 -0.29432 -0.29316 -0.29271 -0.29023 Alpha occ. eigenvalues -- -0.28731 -0.28585 -0.28296 -0.27245 -0.27018 Alpha occ. eigenvalues -- -0.27002 -0.26451 -0.26258 -0.25883 -0.23839 Alpha occ. eigenvalues -- -0.20645 -0.15463 -0.14261 Alpha virt. eigenvalues -- -0.07433 -0.06675 -0.05191 -0.04468 -0.04429 Alpha virt. eigenvalues -- -0.03123 -0.01335 0.00020 0.00683 0.01147 Alpha virt. eigenvalues -- 0.01700 0.02502 0.03168 0.03512 0.04160 Alpha virt. eigenvalues -- 0.04502 0.05010 0.05672 0.06513 0.06798 Alpha virt. eigenvalues -- 0.07508 0.07803 0.07878 0.08263 0.09249 Alpha virt. eigenvalues -- 0.09605 0.10132 0.10330 0.10580 0.11582 Alpha virt. eigenvalues -- 0.11920 0.12367 0.13157 0.13271 0.13672 Alpha virt. eigenvalues -- 0.14273 0.14393 0.15091 0.15338 0.16365 Alpha virt. eigenvalues -- 0.16968 0.17131 0.18402 0.19104 0.20128 Alpha virt. eigenvalues -- 0.20823 0.21777 0.22670 0.23891 0.24340 Alpha virt. eigenvalues -- 0.24901 0.25219 0.26685 0.29404 0.30266 Alpha virt. eigenvalues -- 0.31077 0.32483 0.34068 0.34981 0.36170 Alpha virt. eigenvalues -- 0.36732 0.37754 0.38815 0.39667 0.41300 Alpha virt. eigenvalues -- 0.42243 0.43767 0.44808 0.46052 0.48688 Alpha virt. eigenvalues -- 0.51382 0.53407 0.53535 0.54784 0.55264 Alpha virt. eigenvalues -- 0.56157 0.57547 0.58208 0.59811 0.60481 Alpha virt. eigenvalues -- 0.61150 0.62353 0.63166 0.64004 0.64110 Alpha virt. eigenvalues -- 0.64955 0.65929 0.66534 0.68206 0.69502 Alpha virt. eigenvalues -- 0.70416 0.70909 0.72080 0.72616 0.73150 Alpha virt. eigenvalues -- 0.76103 0.76844 0.78402 0.79456 0.81212 Alpha virt. eigenvalues -- 0.82329 0.83890 0.85280 0.85827 0.87750 Alpha virt. eigenvalues -- 0.87843 0.90669 0.92472 0.95845 0.97279 Alpha virt. eigenvalues -- 1.03619 1.04261 1.06609 1.09141 1.09927 Alpha virt. eigenvalues -- 1.12046 1.12443 1.15780 1.19446 1.23911 Alpha virt. eigenvalues -- 1.28446 1.40312 1.45439 1.54641 1.69773 Alpha virt. eigenvalues -- 1.81048 1.83099 2.00308 2.23402 2.96660 Beta occ. eigenvalues -- -14.38865 -10.26520 -10.25564 -10.24444 -10.23715 Beta occ. eigenvalues -- -10.23050 -3.60246 -3.59972 -3.58431 -3.58290 Beta occ. eigenvalues -- -3.57695 -3.56501 -3.54587 -2.24319 -2.24137 Beta occ. eigenvalues -- -2.23989 -2.23889 -2.23852 -2.23581 -2.22439 Beta occ. eigenvalues -- -2.22357 -2.22286 -2.22119 -2.22103 -2.21905 Beta occ. eigenvalues -- -2.21738 -2.21546 -2.21379 -2.20545 -2.20306 Beta occ. eigenvalues -- -2.20139 -2.18655 -2.18327 -2.18268 -0.98429 Beta occ. eigenvalues -- -0.83585 -0.79642 -0.66391 -0.65916 -0.56045 Beta occ. eigenvalues -- -0.51393 -0.49787 -0.46281 -0.44679 -0.43155 Beta occ. eigenvalues -- -0.39585 -0.37370 -0.36279 -0.34999 -0.34608 Beta occ. eigenvalues -- -0.34361 -0.33875 -0.33492 -0.33009 -0.32874 Beta occ. eigenvalues -- -0.32725 -0.32443 -0.32361 -0.31860 -0.31636 Beta occ. eigenvalues -- -0.31126 -0.30977 -0.30799 -0.30745 -0.30602 Beta occ. eigenvalues -- -0.30490 -0.30329 -0.30191 -0.29991 -0.29896 Beta occ. eigenvalues -- -0.29491 -0.29414 -0.29276 -0.29173 -0.28939 Beta occ. eigenvalues -- -0.28706 -0.28570 -0.28214 -0.27167 -0.26988 Beta occ. eigenvalues -- -0.26969 -0.26430 -0.26227 -0.25836 -0.23252 Beta occ. eigenvalues -- -0.19942 -0.14759 Beta virt. eigenvalues -- -0.10702 -0.07120 -0.06648 -0.04739 -0.04432 Beta virt. eigenvalues -- -0.03760 -0.02854 -0.00977 0.00370 0.01146 Beta virt. eigenvalues -- 0.01348 0.01894 0.02636 0.03436 0.03621 Beta virt. eigenvalues -- 0.04267 0.04797 0.05090 0.05791 0.06608 Beta virt. eigenvalues -- 0.06843 0.07561 0.07866 0.07965 0.08379 Beta virt. eigenvalues -- 0.09388 0.09654 0.10233 0.10469 0.10756 Beta virt. eigenvalues -- 0.11650 0.11987 0.12451 0.13248 0.13396 Beta virt. eigenvalues -- 0.13894 0.14423 0.14571 0.15230 0.15474 Beta virt. eigenvalues -- 0.16464 0.17073 0.17281 0.18484 0.19457 Beta virt. eigenvalues -- 0.20195 0.20965 0.21888 0.22913 0.24057 Beta virt. eigenvalues -- 0.24439 0.24984 0.25339 0.26780 0.29469 Beta virt. eigenvalues -- 0.30368 0.31103 0.32672 0.34138 0.35017 Beta virt. eigenvalues -- 0.36186 0.36785 0.37764 0.38833 0.39708 Beta virt. eigenvalues -- 0.41300 0.42256 0.43812 0.44817 0.46140 Beta virt. eigenvalues -- 0.48724 0.51710 0.53659 0.53824 0.54990 Beta virt. eigenvalues -- 0.55366 0.56431 0.57861 0.58437 0.60001 Beta virt. eigenvalues -- 0.60667 0.61386 0.62463 0.63255 0.64195 Beta virt. eigenvalues -- 0.64446 0.65158 0.66169 0.66715 0.68432 Beta virt. eigenvalues -- 0.69570 0.70715 0.71027 0.72262 0.72822 Beta virt. eigenvalues -- 0.73376 0.76520 0.77055 0.78591 0.79614 Beta virt. eigenvalues -- 0.81349 0.82534 0.84021 0.85399 0.86021 Beta virt. eigenvalues -- 0.87979 0.88115 0.90801 0.92629 0.95990 Beta virt. eigenvalues -- 0.97480 1.03796 1.04308 1.06849 1.09165 Beta virt. eigenvalues -- 1.09929 1.12072 1.12553 1.15781 1.19436 Beta virt. eigenvalues -- 1.23994 1.28457 1.40312 1.45572 1.54799 Beta virt. eigenvalues -- 1.69792 1.81203 1.83176 2.00401 2.23499 Beta virt. eigenvalues -- 2.96702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248265 0.460440 -0.071160 -0.021192 -0.184315 0.434033 2 C 0.460440 5.080397 0.518822 -0.052270 -0.021634 -0.049257 3 C -0.071160 0.518822 5.018414 0.514138 -0.067196 -0.033472 4 C -0.021192 -0.052270 0.514138 5.053567 0.454078 -0.044418 5 C -0.184315 -0.021634 -0.067196 0.454078 5.290515 0.409873 6 N 0.434033 -0.049257 -0.033472 -0.044418 0.409873 6.451010 7 H 0.003934 -0.027226 0.325700 -0.023093 0.004428 -0.000162 8 H 0.328469 -0.042979 0.004708 -0.000830 0.005205 -0.023938 9 H -0.018279 0.315196 -0.017564 0.003584 0.000655 0.003544 10 H 0.000696 0.003892 -0.023190 0.319914 -0.018654 0.003498 11 H 0.004017 -0.000659 0.005210 -0.033979 0.318680 -0.024122 12 Ag -0.007262 -0.001377 -0.003843 0.001296 -0.015691 0.089950 13 Ag -0.001984 0.001317 -0.000205 0.000479 -0.002991 0.004121 14 Ag 0.000288 -0.000100 -0.000111 -0.000236 0.000718 -0.005369 15 Ag -0.003315 0.000498 0.000390 0.000765 0.005663 0.005081 16 Ag 0.000049 0.000038 -0.000048 -0.000040 -0.000078 0.000346 17 Ag 0.000157 -0.000320 -0.000147 -0.000473 -0.012961 -0.002109 18 Ag -0.000573 0.000279 0.000508 0.003680 -0.019327 0.000540 7 8 9 10 11 12 1 C 0.003934 0.328469 -0.018279 0.000696 0.004017 -0.007262 2 C -0.027226 -0.042979 0.315196 0.003892 -0.000659 -0.001377 3 C 0.325700 0.004708 -0.017564 -0.023190 0.005210 -0.003843 4 C -0.023093 -0.000830 0.003584 0.319914 -0.033979 0.001296 5 C 0.004428 0.005205 0.000655 -0.018654 0.318680 -0.015691 6 N -0.000162 -0.023938 0.003544 0.003498 -0.024122 0.089950 7 H 0.474161 -0.000069 -0.001517 -0.001651 -0.000055 0.000746 8 H -0.000069 0.475592 0.001244 0.000002 -0.000090 0.011884 9 H -0.001517 0.001244 0.478859 -0.000086 0.000002 0.001855 10 H -0.001651 0.000002 -0.000086 0.453834 0.000616 -0.000137 11 H -0.000055 -0.000090 0.000002 0.000616 0.421068 0.003475 12 Ag 0.000746 0.011884 0.001855 -0.000137 0.003475 18.468245 13 Ag 0.000012 -0.003313 -0.000313 0.000021 0.000245 0.065051 14 Ag 0.000011 -0.000769 0.000015 0.000009 0.000209 0.087080 15 Ag -0.000090 0.000283 0.000129 -0.000013 -0.003589 0.050728 16 Ag 0.000004 -0.000026 -0.000001 0.000087 -0.000049 0.010190 17 Ag -0.000077 0.000108 0.000010 0.002329 0.012796 0.017250 18 Ag 0.000104 0.000055 -0.000054 0.004382 0.015046 0.003328 13 14 15 16 17 18 1 C -0.001984 0.000288 -0.003315 0.000049 0.000157 -0.000573 2 C 0.001317 -0.000100 0.000498 0.000038 -0.000320 0.000279 3 C -0.000205 -0.000111 0.000390 -0.000048 -0.000147 0.000508 4 C 0.000479 -0.000236 0.000765 -0.000040 -0.000473 0.003680 5 C -0.002991 0.000718 0.005663 -0.000078 -0.012961 -0.019327 6 N 0.004121 -0.005369 0.005081 0.000346 -0.002109 0.000540 7 H 0.000012 0.000011 -0.000090 0.000004 -0.000077 0.000104 8 H -0.003313 -0.000769 0.000283 -0.000026 0.000108 0.000055 9 H -0.000313 0.000015 0.000129 -0.000001 0.000010 -0.000054 10 H 0.000021 0.000009 -0.000013 0.000087 0.002329 0.004382 11 H 0.000245 0.000209 -0.003589 -0.000049 0.012796 0.015046 12 Ag 0.065051 0.087080 0.050728 0.010190 0.017250 0.003328 13 Ag 19.000297 0.076678 0.038980 0.001771 -0.002871 0.000164 14 Ag 0.076678 18.638812 0.114518 -0.001960 0.010526 -0.000199 15 Ag 0.038980 0.114518 18.686741 0.119122 0.025138 0.011615 16 Ag 0.001771 -0.001960 0.119122 18.804062 0.090927 -0.004896 17 Ag -0.002871 0.010526 0.025138 0.090927 18.670723 0.226398 18 Ag 0.000164 -0.000199 0.011615 -0.004896 0.226398 18.957344 Mulliken atomic charges: 1 1 C -0.172269 2 C -0.185057 3 C -0.170954 4 C -0.174970 5 C -0.146968 6 N -0.219148 7 H 0.244842 8 H 0.244464 9 H 0.232720 10 H 0.254449 11 H 0.281178 12 Ag 0.217232 13 Ag -0.177458 14 Ag 0.079881 15 Ag -0.052643 16 Ag -0.019499 17 Ag -0.037405 18 Ag -0.198393 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072194 2 C 0.047663 3 C 0.073888 4 C 0.079479 5 C 0.134210 6 N -0.219148 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.217232 13 Ag -0.177458 14 Ag 0.079881 15 Ag -0.052643 16 Ag -0.019499 17 Ag -0.037405 18 Ag -0.198393 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006210 -0.001253 0.000022 -0.000018 0.000070 -0.000929 2 C -0.001253 0.000688 -0.000429 0.000059 -0.000007 0.000086 3 C 0.000022 -0.000429 0.001939 0.000027 -0.000063 0.000063 4 C -0.000018 0.000059 0.000027 -0.000927 -0.000359 0.000133 5 C 0.000070 -0.000007 -0.000063 -0.000359 0.009966 -0.000931 6 N -0.000929 0.000086 0.000063 0.000133 -0.000931 -0.003639 7 H -0.000006 -0.000008 0.000003 -0.000037 0.000011 0.000000 8 H -0.000675 0.000116 -0.000019 0.000001 0.000020 0.000196 9 H -0.000021 0.000055 -0.000004 -0.000001 -0.000002 -0.000005 10 H -0.000006 -0.000009 -0.000005 0.000031 -0.000132 0.000006 11 H -0.000006 -0.000015 0.000006 0.000084 -0.001415 0.000153 12 Ag 0.000330 -0.000020 0.000045 0.000148 -0.004218 0.003035 13 Ag -0.002890 0.000248 -0.000026 -0.000039 0.000474 0.000269 14 Ag 0.000429 -0.000047 0.000012 0.000018 -0.000355 0.000109 15 Ag -0.000322 0.000090 -0.000039 0.000015 0.000282 -0.000215 16 Ag 0.000006 0.000005 -0.000010 -0.000021 0.000392 -0.000019 17 Ag 0.000111 -0.000017 -0.000023 0.000081 -0.000671 0.000108 18 Ag -0.000004 -0.000033 0.000028 0.000121 -0.002416 0.000114 7 8 9 10 11 12 1 C -0.000006 -0.000675 -0.000021 -0.000006 -0.000006 0.000330 2 C -0.000008 0.000116 0.000055 -0.000009 -0.000015 -0.000020 3 C 0.000003 -0.000019 -0.000004 -0.000005 0.000006 0.000045 4 C -0.000037 0.000001 -0.000001 0.000031 0.000084 0.000148 5 C 0.000011 0.000020 -0.000002 -0.000132 -0.001415 -0.004218 6 N 0.000000 0.000196 -0.000005 0.000006 0.000153 0.003035 7 H -0.000062 0.000000 0.000000 0.000004 0.000000 -0.000002 8 H 0.000000 -0.000166 -0.000006 0.000000 -0.000001 -0.000317 9 H 0.000000 -0.000006 -0.000002 0.000000 0.000000 -0.000021 10 H 0.000004 0.000000 0.000000 0.000034 0.000019 0.000027 11 H 0.000000 -0.000001 0.000000 0.000019 -0.000054 0.000725 12 Ag -0.000002 -0.000317 -0.000021 0.000027 0.000725 0.032376 13 Ag 0.000000 0.001092 0.000017 0.000002 -0.000035 -0.025277 14 Ag 0.000000 -0.000132 -0.000002 0.000001 0.000051 0.014795 15 Ag -0.000001 0.000084 0.000003 -0.000016 0.000006 0.016626 16 Ag 0.000000 0.000001 0.000000 -0.000004 -0.000121 -0.007304 17 Ag -0.000002 -0.000020 -0.000001 -0.000048 0.000180 0.003224 18 Ag 0.000006 -0.000005 0.000000 0.000187 0.001039 0.003170 13 14 15 16 17 18 1 C -0.002890 0.000429 -0.000322 0.000006 0.000111 -0.000004 2 C 0.000248 -0.000047 0.000090 0.000005 -0.000017 -0.000033 3 C -0.000026 0.000012 -0.000039 -0.000010 -0.000023 0.000028 4 C -0.000039 0.000018 0.000015 -0.000021 0.000081 0.000121 5 C 0.000474 -0.000355 0.000282 0.000392 -0.000671 -0.002416 6 N 0.000269 0.000109 -0.000215 -0.000019 0.000108 0.000114 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.000006 8 H 0.001092 -0.000132 0.000084 0.000001 -0.000020 -0.000005 9 H 0.000017 -0.000002 0.000003 0.000000 -0.000001 0.000000 10 H 0.000002 0.000001 -0.000016 -0.000004 -0.000048 0.000187 11 H -0.000035 0.000051 0.000006 -0.000121 0.000180 0.001039 12 Ag -0.025277 0.014795 0.016626 -0.007304 0.003224 0.003170 13 Ag 0.566254 -0.051533 0.000313 0.000597 -0.001505 -0.000125 14 Ag -0.051533 0.089154 0.038758 -0.008863 0.002917 0.000605 15 Ag 0.000313 0.038758 -0.002460 -0.016816 -0.005802 0.000348 16 Ag 0.000597 -0.008863 -0.016816 0.325135 0.008731 -0.005971 17 Ag -0.001505 0.002917 -0.005802 0.008731 -0.007988 -0.000706 18 Ag -0.000125 0.000605 0.000348 -0.005971 -0.000706 0.066017 Mulliken atomic spin densities: 1 1 C 0.001048 2 C -0.000490 3 C 0.001526 4 C -0.000685 5 C 0.000644 6 N -0.001466 7 H -0.000095 8 H 0.000168 9 H 0.000009 10 H 0.000092 11 H 0.000618 12 Ag 0.037339 13 Ag 0.487838 14 Ag 0.085919 15 Ag 0.030854 16 Ag 0.295737 17 Ag -0.001431 18 Ag 0.062376 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.088533 2 C -0.075877 3 C 0.094959 4 C -0.136723 5 C 0.063067 6 N -0.305084 7 H 0.048388 8 H 0.068054 9 H 0.045943 10 H 0.085432 11 H 0.054072 12 Ag 0.312940 13 Ag -0.248253 14 Ag 0.159372 15 Ag -0.164301 16 Ag 0.002300 17 Ag 0.056583 18 Ag -0.149404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156587 2 C -0.029933 3 C 0.143346 4 C -0.051291 5 C 0.117140 6 N -0.305084 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.312940 13 Ag -0.248253 14 Ag 0.159372 15 Ag -0.164301 16 Ag 0.002300 17 Ag 0.056583 18 Ag -0.149404 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22157.2062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1055 Y= -1.5936 Z= 3.5403 Tot= 4.4165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.5133 YY= -179.1028 ZZ= -170.5385 XY= -13.1674 XZ= 1.2450 YZ= 8.5906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4618 YY= 0.9487 ZZ= 9.5131 XY= -13.1674 XZ= 1.2450 YZ= 8.5906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2197.3606 YYY= -131.2899 ZZZ= 1367.0147 XYY= -719.0371 XXY= -158.9304 XXZ= 456.9778 XZZ= -661.1706 YZZ= -57.1885 YYZ= 476.0985 XYZ= 50.2843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-24343.5083 YYYY= -1912.6292 ZZZZ=-11957.8404 XXXY= -1674.5781 XXXZ= 5153.8394 YYYX= -734.6649 YYYZ= -502.6217 ZZZX= 5130.4585 ZZZY= -389.2784 XXYY= -4380.3725 XXZZ= -5938.8143 YYZZ= -2415.7247 XXYZ= 176.8600 YYXZ= 1840.6375 ZZXY= -342.8329 N-N= 1.761176151733D+03 E-N=-6.293880930314D+03 KE= 6.246254933166D+02 Exact polarizability: 701.379 20.670 361.956 135.355 127.551 447.041 Approx polarizability:1349.699 13.200 695.611 293.387 271.073 812.993 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00159 1.78254 0.63605 0.59459 2 C(13) 0.00023 0.26096 0.09312 0.08705 3 C(13) 0.00022 0.24665 0.08801 0.08227 4 C(13) -0.00024 -0.27273 -0.09732 -0.09097 5 C(13) 0.00337 3.78785 1.35160 1.26349 6 N(14) -0.00312 -1.00896 -0.36002 -0.33655 7 H(1) -0.00002 -0.10373 -0.03701 -0.03460 8 H(1) 0.00006 0.28132 0.10038 0.09384 9 H(1) 0.00000 -0.00668 -0.00238 -0.00223 10 H(1) 0.00000 0.02042 0.00729 0.00681 11 H(1) -0.00008 -0.34622 -0.12354 -0.11549 12 Ag(107 0.00000 -0.00004 -0.00001 -0.00001 13 Ag(107 0.00004 -0.00813 -0.00290 -0.00271 14 Ag(107 0.00000 -0.00079 -0.00028 -0.00026 15 Ag(107 0.00000 0.00006 0.00002 0.00002 16 Ag(107 0.00003 -0.00579 -0.00207 -0.00193 17 Ag(107 0.00000 0.00016 0.00006 0.00005 18 Ag(107 0.00000 -0.00079 -0.00028 -0.00026 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000213 -0.001157 0.001370 2 Atom -0.000091 -0.000868 0.000959 3 Atom -0.000840 0.001034 -0.000194 4 Atom -0.000047 -0.001014 0.001061 5 Atom 0.002147 -0.001783 -0.000364 6 Atom 0.002260 -0.001222 -0.001038 7 Atom -0.000216 -0.000264 0.000480 8 Atom -0.000664 -0.001261 0.001925 9 Atom -0.000176 -0.000421 0.000597 10 Atom -0.000106 -0.000378 0.000484 11 Atom 0.000233 -0.000860 0.000628 12 Atom 0.009169 -0.009393 0.000224 13 Atom -0.015281 0.003582 0.011699 14 Atom 0.000881 -0.010354 0.009473 15 Atom 0.006462 -0.008686 0.002224 16 Atom -0.006917 0.006561 0.000356 17 Atom -0.001275 0.005134 -0.003859 18 Atom -0.000694 -0.000323 0.001017 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000889 0.001586 -0.000586 2 Atom 0.000165 -0.000397 0.000552 3 Atom -0.000484 0.000005 -0.000306 4 Atom 0.000526 -0.000059 0.000694 5 Atom -0.001799 -0.001994 0.001000 6 Atom 0.000870 0.000566 -0.000329 7 Atom -0.000025 -0.000121 0.000116 8 Atom 0.000270 0.000266 -0.000104 9 Atom 0.000003 -0.000200 0.000014 10 Atom 0.000111 -0.000165 0.000196 11 Atom 0.001028 -0.000463 0.000513 12 Atom -0.004902 -0.009667 0.003648 13 Atom 0.002961 -0.001364 0.001164 14 Atom 0.002181 0.017844 0.001654 15 Atom -0.002312 0.004698 0.000615 16 Atom -0.001052 -0.003050 0.004918 17 Atom -0.006120 -0.002072 0.004260 18 Atom 0.002725 0.002072 0.002278 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.234 -0.084 -0.078 0.6212 0.7645 -0.1724 1 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 -0.5735 0.5934 0.5649 Bcc 0.0026 0.349 0.125 0.117 0.5341 -0.2521 0.8070 Baa -0.0011 -0.147 -0.052 -0.049 -0.2681 0.9161 -0.2980 2 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 0.9280 0.3286 0.1754 Bcc 0.0012 0.162 0.058 0.054 -0.2587 0.2296 0.9383 Baa -0.0010 -0.129 -0.046 -0.043 0.9644 0.2479 0.0920 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 -0.1390 0.1795 0.9739 Bcc 0.0012 0.163 0.058 0.054 -0.2249 0.9520 -0.2075 Baa -0.0014 -0.191 -0.068 -0.064 -0.3545 0.8983 -0.2596 4 C(13) Bbb 0.0001 0.019 0.007 0.006 0.9318 0.3161 -0.1787 Bcc 0.0013 0.172 0.061 0.057 0.0785 0.3052 0.9490 Baa -0.0025 -0.338 -0.121 -0.113 0.2917 0.9418 -0.1672 5 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.4852 0.0050 0.8744 Bcc 0.0040 0.534 0.191 0.178 0.8243 -0.3362 -0.4555 Baa -0.0017 -0.067 -0.024 -0.022 -0.2508 0.7832 0.5690 6 N(14) Bbb -0.0008 -0.030 -0.011 -0.010 0.0161 -0.5843 0.8114 Bcc 0.0025 0.098 0.035 0.033 0.9679 0.2127 0.1339 Baa -0.0003 -0.151 -0.054 -0.050 0.1324 0.9828 -0.1285 7 H(1) Bbb -0.0002 -0.126 -0.045 -0.042 0.9772 -0.1078 0.1828 Bcc 0.0005 0.277 0.099 0.092 -0.1659 0.1498 0.9747 Baa -0.0014 -0.734 -0.262 -0.245 -0.3730 0.9259 0.0592 8 H(1) Bbb -0.0006 -0.308 -0.110 -0.103 0.9226 0.3769 -0.0825 Bcc 0.0020 1.043 0.372 0.348 0.0988 -0.0239 0.9948 Baa -0.0004 -0.225 -0.080 -0.075 -0.0264 0.9995 -0.0193 9 H(1) Bbb -0.0002 -0.120 -0.043 -0.040 0.9712 0.0303 0.2365 Bcc 0.0006 0.345 0.123 0.115 -0.2370 0.0125 0.9714 Baa -0.0005 -0.255 -0.091 -0.085 -0.3754 0.8936 -0.2461 10 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 0.9027 0.4127 0.1216 Bcc 0.0006 0.297 0.106 0.099 -0.2102 0.1765 0.9616 Baa -0.0017 -0.896 -0.320 -0.299 -0.5068 0.8143 -0.2830 11 H(1) Bbb 0.0007 0.380 0.135 0.127 0.4643 0.5344 0.7062 Bcc 0.0010 0.516 0.184 0.172 0.7263 0.2265 -0.6490 Baa -0.0108 0.235 0.084 0.079 0.1440 0.9704 -0.1940 12 Ag(107 Bbb -0.0059 0.128 0.046 0.043 0.5565 0.0827 0.8267 Bcc 0.0168 -0.364 -0.130 -0.121 0.8183 -0.2270 -0.5281 Baa -0.0158 0.343 0.122 0.114 0.9865 -0.1539 0.0554 13 Ag(107 Bbb 0.0039 -0.085 -0.030 -0.028 0.1595 0.9800 -0.1187 Bcc 0.0119 -0.258 -0.092 -0.086 -0.0360 0.1259 0.9914 Baa -0.0133 0.290 0.103 0.097 0.7733 -0.2390 -0.5873 14 Ag(107 Bbb -0.0104 0.225 0.080 0.075 0.1414 0.9679 -0.2076 Bcc 0.0237 -0.515 -0.184 -0.172 0.6181 0.0775 0.7823 Baa -0.0092 0.200 0.071 0.067 0.1822 0.9750 -0.1274 15 Ag(107 Bbb -0.0004 0.010 0.003 0.003 -0.5032 0.2038 0.8398 Bcc 0.0096 -0.209 -0.075 -0.070 0.8447 -0.0889 0.5277 Baa -0.0081 0.175 0.062 0.058 0.9275 -0.0575 0.3695 16 Ag(107 Bbb -0.0016 0.034 0.012 0.011 -0.3440 -0.5185 0.7828 Bcc 0.0096 -0.209 -0.075 -0.070 -0.1465 0.8531 0.5007 Baa -0.0057 0.123 0.044 0.041 -0.3021 -0.4930 0.8159 17 Ag(107 Bbb -0.0047 0.103 0.037 0.034 0.8213 0.2999 0.4853 Bcc 0.0104 -0.226 -0.081 -0.075 -0.4839 0.8167 0.3143 Baa -0.0032 0.070 0.025 0.023 0.7244 -0.6892 0.0163 18 Ag(107 Bbb -0.0015 0.033 0.012 0.011 -0.4472 -0.4518 0.7719 Bcc 0.0048 -0.103 -0.037 -0.034 0.5247 0.5664 0.6355 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 19:36:45 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-8.28349979D-01-6.26951822D-01 1.39284247D+00 Polarizability= 7.01379299D+02 2.06702228D+01 3.61955914D+02 1.35355145D+02 1.27551393D+02 4.47040529D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262578 0.000137387 0.000192322 2 6 0.000100129 0.000065671 -0.000271237 3 6 0.000152099 0.000124979 -0.000041903 4 6 -0.000136577 0.000113485 0.000470488 5 6 -0.000095802 -0.000127990 -0.000342662 6 7 -0.000421329 0.000006911 0.000419114 7 1 0.000183789 -0.000014882 0.000084485 8 1 0.000067963 -0.000035975 -0.000254348 9 1 -0.000068991 -0.000125806 0.000104912 10 1 0.000067259 -0.000092039 -0.000038738 11 1 0.000230951 0.000020326 -0.000025553 12 47 0.000309030 -0.000179750 -0.000540087 13 47 -0.000677356 0.000104869 0.000126877 14 47 0.000529101 -0.000122021 0.000061606 15 47 -0.000041687 0.000019291 0.000042088 16 47 -0.000053872 0.000076962 -0.000040932 17 47 -0.000342401 0.000049733 -0.000002059 18 47 -0.000064885 -0.000021152 0.000055625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677356 RMS 0.000217751 Leave Link 716 at Sun May 18 19:36:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun May 18 19:36:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 19:36:50 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 19:37:13 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1763.7966976055 hartrees. Leave Link 303 at Sun May 18 19:37:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 19:37:16 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84253259426 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84253259426 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 4.62D-04 BMatP= 4.62D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 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=3.70D-04 MaxDP=1.67D-02 OVMax= 5.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -1268.84281053326 Delta-E= -0.000277939002 Rises=F Damp=T DIIS: error= 2.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84281053326 IErMin= 2 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 4.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.780D-01 0.922D+00 Coeff: 0.206D+00 0.794D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=4.08D-03 DE=-2.78D-04 OVMax= 2.46D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 9.59D-01 E= -1268.84315209000 Delta-E= -0.000341556746 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84315209000 IErMin= 3 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.102D+00 0.394D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.102D+00 0.393D+00 0.505D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=1.31D-03 DE=-3.42D-04 OVMax= 2.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 8.96D-01 9.39D-01 E= -1268.84317460793 Delta-E= -0.000022517924 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84317460793 IErMin= 4 ErrMin= 6.59D-05 ErrMax= 6.59D-05 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 6.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-01-0.113D-01 0.142D+00 0.829D+00 Coeff: 0.405D-01-0.113D-01 0.142D+00 0.829D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=8.46D-04 DE=-2.25D-05 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 8.67D-01 1.01D+00 9.70D-01 E= -1268.84317628473 Delta-E= -0.000001676805 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84317628473 IErMin= 5 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.457D-01 0.224D-01 0.467D+00 0.541D+00 Coeff: 0.157D-01-0.457D-01 0.224D-01 0.467D+00 0.541D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.98D-04 DE=-1.68D-06 OVMax= 4.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.34D-06 CP: 1.00D+00 8.62D-01 1.03D+00 1.06D+00 9.40D-01 E= -1268.84317674132 Delta-E= -0.000000456585 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84317674132 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.231D-01-0.653D-02 0.152D+00 0.306D+00 0.567D+00 Coeff: 0.509D-02-0.231D-01-0.653D-02 0.152D+00 0.306D+00 0.567D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.37D-04 DE=-4.57D-07 OVMax= 3.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 8.63D-01 1.03D+00 1.08D+00 9.72D-01 CP: 9.40D-01 E= -1268.84317681403 Delta-E= -0.000000072710 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84317681403 IErMin= 7 ErrMin= 9.15D-06 ErrMax= 9.15D-06 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.594D-02-0.812D-02 0.174D-02 0.873D-01 0.350D+00 Coeff-Com: 0.574D+00 Coeff: 0.475D-03-0.594D-02-0.812D-02 0.174D-02 0.873D-01 0.350D+00 Coeff: 0.574D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=6.76D-05 DE=-7.27D-08 OVMax= 2.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.20D-07 CP: 1.00D+00 8.63D-01 1.03D+00 1.09D+00 1.00D+00 CP: 1.06D+00 1.23D+00 E= -1268.84317683682 Delta-E= -0.000000022791 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84317683682 IErMin= 8 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.427D-02-0.203D-02-0.540D-01-0.596D-01 0.859D-02 Coeff-Com: 0.351D+00 0.753D+00 Coeff: -0.146D-02 0.427D-02-0.203D-02-0.540D-01-0.596D-01 0.859D-02 Coeff: 0.351D+00 0.753D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=6.38D-05 DE=-2.28D-08 OVMax= 2.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.05D+00 CP: 1.19D+00 1.50D+00 1.13D+00 E= -1268.84317684607 Delta-E= -0.000000009255 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84317684607 IErMin= 9 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D-01 BMatC= 9.62D-10 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-03 0.345D-02 0.483D-03-0.266D-01-0.452D-01-0.618D-01 Coeff-Com: 0.611D-01 0.350D+00 0.719D+00 Coeff: -0.827D-03 0.345D-02 0.483D-03-0.266D-01-0.452D-01-0.618D-01 Coeff: 0.611D-01 0.350D+00 0.719D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=3.58D-05 DE=-9.26D-09 OVMax= 7.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.06D+00 CP: 1.24D+00 1.63D+00 1.27D+00 1.21D+00 E= -1268.84317684743 Delta-E= -0.000000001352 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84317684743 IErMin=10 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 9.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.989D-03 0.586D-03-0.271D-02-0.101D-01-0.318D-01 Coeff-Com: -0.384D-01 0.319D-01 0.401D+00 0.649D+00 Coeff: -0.132D-03 0.989D-03 0.586D-03-0.271D-02-0.101D-01-0.318D-01 Coeff: -0.384D-01 0.319D-01 0.401D+00 0.649D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=9.25D-06 DE=-1.35D-09 OVMax= 3.52D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.28D-08 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.06D+00 CP: 1.25D+00 1.68D+00 1.36D+00 1.27D+00 9.22D-01 E= -1268.84317684747 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84317684747 IErMin=11 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-04-0.140D-03 0.216D-03 0.332D-02 0.244D-02-0.661D-02 Coeff-Com: -0.281D-01-0.423D-01 0.644D-01 0.340D+00 0.667D+00 Coeff: 0.823D-04-0.140D-03 0.216D-03 0.332D-02 0.244D-02-0.661D-02 Coeff: -0.281D-01-0.423D-01 0.644D-01 0.340D+00 0.667D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=4.13D-06 DE=-3.96D-11 OVMax= 9.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.06D+00 CP: 1.26D+00 1.70D+00 1.37D+00 1.33D+00 1.03D+00 CP: 8.43D-01 E= -1268.84317684596 Delta-E= 0.000000001508 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.84317684747 IErMin=12 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.175D-03 0.305D-04 0.187D-02 0.217D-02 0.261D-03 Coeff-Com: -0.929D-02-0.258D-01-0.162D-01 0.100D+00 0.348D+00 0.599D+00 Coeff: 0.504D-04-0.175D-03 0.305D-04 0.187D-02 0.217D-02 0.261D-03 Coeff: -0.929D-02-0.258D-01-0.162D-01 0.100D+00 0.348D+00 0.599D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.13D-06 DE= 1.51D-09 OVMax= 3.04D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.06D+00 CP: 1.26D+00 1.70D+00 1.38D+00 1.35D+00 1.05D+00 CP: 8.82D-01 1.04D+00 E= -1268.84317684602 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.84317684747 IErMin=13 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 6.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-05-0.440D-04-0.354D-04 0.128D-03 0.470D-03 0.180D-02 Coeff-Com: 0.216D-02-0.178D-02-0.190D-01-0.402D-01-0.187D-01 0.274D+00 Coeff-Com: 0.801D+00 Coeff: 0.492D-05-0.440D-04-0.354D-04 0.128D-03 0.470D-03 0.180D-02 Coeff: 0.216D-02-0.178D-02-0.190D-01-0.402D-01-0.187D-01 0.274D+00 Coeff: 0.801D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=7.14D-07 DE=-5.82D-11 OVMax= 1.62D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.68D-09 CP: 1.00D+00 8.64D-01 1.03D+00 1.10D+00 1.06D+00 CP: 1.26D+00 1.70D+00 1.38D+00 1.35D+00 1.07D+00 CP: 9.25D-01 1.22D+00 1.03D+00 E= -1268.84317684698 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1268.84317684747 IErMin=14 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-05 0.485D-05-0.140D-04-0.212D-03-0.105D-03 0.621D-03 Coeff-Com: 0.204D-02 0.275D-02-0.578D-02-0.298D-01-0.540D-01 0.183D-01 Coeff-Com: 0.343D+00 0.723D+00 Coeff: -0.468D-05 0.485D-05-0.140D-04-0.212D-03-0.105D-03 0.621D-03 Coeff: 0.204D-02 0.275D-02-0.578D-02-0.298D-01-0.540D-01 0.183D-01 Coeff: 0.343D+00 0.723D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=3.35D-07 DE=-9.68D-10 OVMax= 7.20D-07 SCF Done: E(UB+HF-LYP) = -1268.84317685 A.U. after 14 cycles Convg = 0.4528D-08 -V/T = 3.0314 S**2 = 0.7582 KE= 6.246182558468D+02 PE=-6.296442379364D+03 EE= 2.639184249064D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Leave Link 502 at Sun May 18 20:01:25 2008, MaxMem= 62914560 cpu: 1443.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.69766258D-01 **** Warning!!: The smallest beta delta epsilon is 0.46789745D-01 Leave Link 801 at Sun May 18 20:01:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 20:02:01 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/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 Sun May 18 20:02:03 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 20:47:23 2008, MaxMem= 62914560 cpu: 2710.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.653562D+03 2 0.720446D+01 0.360699D+03 3 0.108935D+03 0.119432D+03 0.430737D+03 Isotropic polarizability for W= 0.000000 481.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 21:33:55 2008, MaxMem= 62914560 cpu: 2782.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40027 -10.27540 -10.26822 -10.25533 -10.24658 Alpha occ. eigenvalues -- -10.24274 -3.61710 -3.61507 -3.60039 -3.59998 Alpha occ. eigenvalues -- -3.59349 -3.58502 -3.56478 -2.25817 -2.25631 Alpha occ. eigenvalues -- -2.25439 -2.25415 -2.25379 -2.25081 -2.24060 Alpha occ. eigenvalues -- -2.24009 -2.23893 -2.23815 -2.23710 -2.23604 Alpha occ. eigenvalues -- -2.23379 -2.23184 -2.23001 -2.22534 -2.22316 Alpha occ. eigenvalues -- -2.22143 -2.20544 -2.20197 -2.20139 -0.99568 Alpha occ. eigenvalues -- -0.84678 -0.80757 -0.67506 -0.67018 -0.57149 Alpha occ. eigenvalues -- -0.52497 -0.50874 -0.47392 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eigenvalues -- 0.79743 0.80915 0.82582 0.83938 0.84436 Beta virt. eigenvalues -- 0.86288 0.86675 0.89142 0.90897 0.94346 Beta virt. eigenvalues -- 0.96002 1.02256 1.03298 1.05411 1.08007 Beta virt. eigenvalues -- 1.08930 1.10731 1.11101 1.14878 1.18314 Beta virt. eigenvalues -- 1.22582 1.27099 1.39145 1.44441 1.53607 Beta virt. eigenvalues -- 1.68528 1.79306 1.81380 1.98709 2.21692 Beta virt. eigenvalues -- 2.95237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240307 0.463024 -0.070478 -0.021390 -0.182813 0.432254 2 C 0.463024 5.065868 0.519382 -0.051786 -0.021583 -0.048413 3 C -0.070478 0.519382 5.018351 0.513325 -0.067712 -0.033540 4 C -0.021390 -0.051786 0.513325 5.057895 0.455980 -0.044857 5 C -0.182813 -0.021583 -0.067712 0.455980 5.287009 0.409312 6 N 0.432254 -0.048413 -0.033540 -0.044857 0.409312 6.453696 7 H 0.004022 -0.026014 0.325967 -0.024397 0.004366 -0.000164 8 H 0.329804 -0.040921 0.004805 -0.000758 0.004957 -0.024574 9 H -0.018053 0.317774 -0.018189 0.003514 0.000687 0.003466 10 H 0.000664 0.003867 -0.023313 0.318908 -0.018644 0.003543 11 H 0.004019 -0.000682 0.005192 -0.034504 0.319946 -0.024443 12 Ag -0.006505 -0.001078 -0.003858 0.001276 -0.016658 0.092508 13 Ag -0.001834 0.001140 -0.000192 0.000459 -0.002698 0.003454 14 Ag 0.000334 -0.000109 -0.000112 -0.000233 0.000679 -0.005362 15 Ag -0.003192 0.000519 0.000367 0.000873 0.005677 0.005180 16 Ag 0.000034 0.000033 -0.000043 -0.000038 -0.000235 0.000339 17 Ag 0.000229 -0.000317 -0.000089 -0.000598 -0.012776 -0.002007 18 Ag -0.000447 0.000294 0.000404 0.003676 -0.016690 0.000510 7 8 9 10 11 12 1 C 0.004022 0.329804 -0.018053 0.000664 0.004019 -0.006505 2 C -0.026014 -0.040921 0.317774 0.003867 -0.000682 -0.001078 3 C 0.325967 0.004805 -0.018189 -0.023313 0.005192 -0.003858 4 C -0.024397 -0.000758 0.003514 0.318908 -0.034504 0.001276 5 C 0.004366 0.004957 0.000687 -0.018644 0.319946 -0.016658 6 N -0.000164 -0.024574 0.003466 0.003543 -0.024443 0.092508 7 H 0.473428 -0.000067 -0.001575 -0.001643 -0.000057 0.000754 8 H -0.000067 0.469044 0.001037 0.000002 -0.000093 0.010724 9 H -0.001575 0.001037 0.467962 -0.000085 0.000002 0.001720 10 H -0.001643 0.000002 -0.000085 0.460786 0.000621 -0.000150 11 H -0.000057 -0.000093 0.000002 0.000621 0.427172 0.003798 12 Ag 0.000754 0.010724 0.001720 -0.000150 0.003798 18.457759 13 Ag 0.000009 -0.003144 -0.000277 0.000024 0.000289 0.063137 14 Ag 0.000010 -0.000772 0.000015 0.000010 0.000234 0.085844 15 Ag -0.000084 0.000256 0.000122 0.000015 -0.003752 0.050033 16 Ag 0.000004 -0.000025 -0.000001 0.000096 0.000024 0.010133 17 Ag -0.000083 0.000083 0.000009 0.002447 0.012528 0.019834 18 Ag 0.000087 0.000044 -0.000058 0.004336 0.013508 0.005673 13 14 15 16 17 18 1 C -0.001834 0.000334 -0.003192 0.000034 0.000229 -0.000447 2 C 0.001140 -0.000109 0.000519 0.000033 -0.000317 0.000294 3 C -0.000192 -0.000112 0.000367 -0.000043 -0.000089 0.000404 4 C 0.000459 -0.000233 0.000873 -0.000038 -0.000598 0.003676 5 C -0.002698 0.000679 0.005677 -0.000235 -0.012776 -0.016690 6 N 0.003454 -0.005362 0.005180 0.000339 -0.002007 0.000510 7 H 0.000009 0.000010 -0.000084 0.000004 -0.000083 0.000087 8 H -0.003144 -0.000772 0.000256 -0.000025 0.000083 0.000044 9 H -0.000277 0.000015 0.000122 -0.000001 0.000009 -0.000058 10 H 0.000024 0.000010 0.000015 0.000096 0.002447 0.004336 11 H 0.000289 0.000234 -0.003752 0.000024 0.012528 0.013508 12 Ag 0.063137 0.085844 0.050033 0.010133 0.019834 0.005673 13 Ag 18.970080 0.071844 0.032717 0.001924 -0.003318 0.000198 14 Ag 0.071844 18.625018 0.113175 -0.002557 0.010907 0.000097 15 Ag 0.032717 0.113175 18.691259 0.117202 0.029284 0.013695 16 Ag 0.001924 -0.002557 0.117202 18.802460 0.101994 -0.001684 17 Ag -0.003318 0.010907 0.029284 0.101994 18.688280 0.227408 18 Ag 0.000198 0.000097 0.013695 -0.001684 0.227408 18.977733 Mulliken atomic charges: 1 1 C -0.169979 2 C -0.180997 3 C -0.170268 4 C -0.177346 5 C -0.148803 6 N -0.220902 7 H 0.245438 8 H 0.249598 9 H 0.241931 10 H 0.248517 11 H 0.276198 12 Ag 0.225055 13 Ag -0.133810 14 Ag 0.100978 15 Ag -0.053346 16 Ag -0.029660 17 Ag -0.073817 18 Ag -0.228784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079618 2 C 0.060934 3 C 0.075170 4 C 0.071171 5 C 0.127394 6 N -0.220902 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.225055 13 Ag -0.133810 14 Ag 0.100978 15 Ag -0.053346 16 Ag -0.029660 17 Ag -0.073817 18 Ag -0.228784 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006779 -0.001128 0.000039 -0.000010 -0.000037 -0.000936 2 C -0.001128 0.000478 -0.000436 0.000036 0.000020 0.000102 3 C 0.000039 -0.000436 0.002094 0.000092 -0.000070 0.000053 4 C -0.000010 0.000036 0.000092 -0.001128 -0.000228 0.000121 5 C -0.000037 0.000020 -0.000070 -0.000228 0.008281 -0.000898 6 N -0.000936 0.000102 0.000053 0.000121 -0.000898 -0.004294 7 H -0.000007 -0.000010 -0.000005 -0.000023 0.000009 0.000000 8 H -0.000769 0.000085 -0.000025 0.000000 0.000030 0.000217 9 H -0.000033 0.000061 -0.000007 -0.000001 -0.000003 -0.000004 10 H -0.000004 -0.000007 0.000001 0.000058 -0.000102 0.000003 11 H 0.000001 -0.000011 0.000001 0.000040 -0.000956 0.000134 12 Ag -0.000073 -0.000021 0.000045 0.000126 -0.004120 0.003736 13 Ag -0.003033 0.000221 -0.000032 -0.000041 0.000667 0.000016 14 Ag 0.000438 -0.000044 0.000012 0.000019 -0.000361 0.000310 15 Ag -0.000258 0.000084 -0.000043 0.000000 0.000318 -0.000431 16 Ag 0.000011 0.000000 -0.000006 -0.000013 0.000279 -0.000022 17 Ag 0.000087 -0.000015 -0.000011 0.000074 -0.000738 0.000149 18 Ag -0.000005 -0.000019 0.000000 0.000045 -0.001405 0.000085 7 8 9 10 11 12 1 C -0.000007 -0.000769 -0.000033 -0.000004 0.000001 -0.000073 2 C -0.000010 0.000085 0.000061 -0.000007 -0.000011 -0.000021 3 C -0.000005 -0.000025 -0.000007 0.000001 0.000001 0.000045 4 C -0.000023 0.000000 -0.000001 0.000058 0.000040 0.000126 5 C 0.000009 0.000030 -0.000003 -0.000102 -0.000956 -0.004120 6 N 0.000000 0.000217 -0.000004 0.000003 0.000134 0.003736 7 H -0.000073 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000156 -0.000003 0.000000 -0.000001 -0.000237 9 H 0.000000 -0.000003 0.000002 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000010 0.000012 0.000027 11 H 0.000000 -0.000001 0.000000 0.000012 -0.000122 0.000558 12 Ag -0.000001 -0.000237 -0.000020 0.000027 0.000558 0.029712 13 Ag -0.000001 0.001122 0.000019 0.000001 -0.000046 -0.023273 14 Ag 0.000000 -0.000140 -0.000002 0.000000 0.000034 0.009766 15 Ag -0.000001 0.000081 0.000004 -0.000016 -0.000003 0.021542 16 Ag 0.000000 -0.000001 0.000000 -0.000003 -0.000079 -0.006644 17 Ag -0.000001 -0.000018 -0.000001 -0.000026 0.000199 0.002370 18 Ag 0.000004 -0.000002 0.000000 0.000103 0.000588 0.002514 13 14 15 16 17 18 1 C -0.003033 0.000438 -0.000258 0.000011 0.000087 -0.000005 2 C 0.000221 -0.000044 0.000084 0.000000 -0.000015 -0.000019 3 C -0.000032 0.000012 -0.000043 -0.000006 -0.000011 0.000000 4 C -0.000041 0.000019 0.000000 -0.000013 0.000074 0.000045 5 C 0.000667 -0.000361 0.000318 0.000279 -0.000738 -0.001405 6 N 0.000016 0.000310 -0.000431 -0.000022 0.000149 0.000085 7 H -0.000001 0.000000 -0.000001 0.000000 -0.000001 0.000004 8 H 0.001122 -0.000140 0.000081 -0.000001 -0.000018 -0.000002 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000001 0.000000 -0.000016 -0.000003 -0.000026 0.000103 11 H -0.000046 0.000034 -0.000003 -0.000079 0.000199 0.000588 12 Ag -0.023273 0.009766 0.021542 -0.006644 0.002370 0.002514 13 Ag 0.593929 -0.055429 -0.003650 0.000920 -0.001860 -0.000229 14 Ag -0.055429 0.079282 0.049392 -0.006689 0.002579 0.000350 15 Ag -0.003650 0.049392 0.026369 -0.018861 -0.006385 -0.000279 16 Ag 0.000920 -0.006689 -0.018861 0.289331 0.011936 -0.003666 17 Ag -0.001860 0.002579 -0.006385 0.011936 0.002172 -0.001395 18 Ag -0.000229 0.000350 -0.000279 -0.003666 -0.001395 0.034174 Mulliken atomic spin densities: 1 1 C 0.001062 2 C -0.000606 3 C 0.001702 4 C -0.000835 5 C 0.000686 6 N -0.001659 7 H -0.000106 8 H 0.000182 9 H 0.000011 10 H 0.000059 11 H 0.000350 12 Ag 0.036005 13 Ag 0.509300 14 Ag 0.079516 15 Ag 0.067861 16 Ag 0.266493 17 Ag 0.009115 18 Ag 0.030862 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.089343 2 C -0.083028 3 C 0.101822 4 C -0.142558 5 C 0.067226 6 N -0.315996 7 H 0.049318 8 H 0.071391 9 H 0.054702 10 H 0.079920 11 H 0.061953 12 Ag 0.328960 13 Ag -0.160996 14 Ag 0.135609 15 Ag -0.078976 16 Ag -0.090345 17 Ag 0.099950 18 Ag -0.268293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160733 2 C -0.028326 3 C 0.151140 4 C -0.062639 5 C 0.129179 6 N -0.315996 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.328960 13 Ag -0.160996 14 Ag 0.135609 15 Ag -0.078976 16 Ag -0.090345 17 Ag 0.099950 18 Ag -0.268293 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22173.2557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4140 Y= -3.3907 Z= 2.3669 Tot= 6.8126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -215.4295 YY= -183.0563 ZZ= -163.2559 XY= -22.9544 XZ= 6.0089 YZ= 11.5446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1823 YY= 4.1909 ZZ= 23.9913 XY= -22.9544 XZ= 6.0089 YZ= 11.5446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2408.0900 YYY= -154.9976 ZZZ= 1322.3054 XYY= -752.3043 XXY= -224.0634 XXZ= 493.2612 XZZ= -679.6355 YZZ= -71.7008 YYZ= 474.3180 XYZ= 60.1910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26100.5899 YYYY= -1997.9966 ZZZZ=-11680.7205 XXXY= -2130.3030 XXXZ= 5515.8469 YYYX= -888.6846 YYYZ= -477.4565 ZZZX= 5191.5038 ZZZY= -320.7173 XXYY= -4627.3342 XXZZ= -6067.3903 YYZZ= -2401.3057 XXYZ= 228.0917 YYXZ= 1855.3414 ZZXY= -386.1659 N-N= 1.763796697606D+03 E-N=-6.296442382693D+03 KE= 6.246182558468D+02 Exact polarizability: 653.562 7.204 360.699 108.935 119.432 430.737 Approx polarizability:1200.581 -36.387 677.672 204.688 235.664 750.947 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00179 2.01717 0.71978 0.67286 2 C(13) 0.00018 0.20156 0.07192 0.06723 3 C(13) 0.00025 0.27563 0.09835 0.09194 4 C(13) -0.00022 -0.24284 -0.08665 -0.08100 5 C(13) 0.00272 3.05744 1.09097 1.01985 6 N(14) -0.00358 -1.15798 -0.41320 -0.38626 7 H(1) -0.00003 -0.11672 -0.04165 -0.03893 8 H(1) 0.00006 0.24648 0.08795 0.08222 9 H(1) 0.00000 -0.00549 -0.00196 -0.00183 10 H(1) 0.00000 0.01091 0.00389 0.00364 11 H(1) -0.00005 -0.21876 -0.07806 -0.07297 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00932 -0.00333 -0.00311 14 Ag(107 0.00000 -0.00057 -0.00020 -0.00019 15 Ag(107 0.00000 -0.00049 -0.00017 -0.00016 16 Ag(107 0.00003 -0.00514 -0.00183 -0.00171 17 Ag(107 0.00000 -0.00004 -0.00001 -0.00001 18 Ag(107 0.00000 -0.00030 -0.00011 -0.00010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000456 -0.001134 0.001590 2 Atom -0.000142 -0.000919 0.001061 3 Atom -0.000934 0.001161 -0.000228 4 Atom -0.000101 -0.001008 0.001109 5 Atom 0.001206 -0.001112 -0.000094 6 Atom 0.002455 -0.001036 -0.001419 7 Atom -0.000249 -0.000265 0.000514 8 Atom -0.000763 -0.001324 0.002087 9 Atom -0.000207 -0.000434 0.000641 10 Atom -0.000161 -0.000333 0.000494 11 Atom -0.000068 -0.000795 0.000863 12 Atom 0.010961 -0.010933 -0.000028 13 Atom -0.015877 0.002824 0.013053 14 Atom 0.004035 -0.011685 0.007650 15 Atom 0.004599 -0.008868 0.004269 16 Atom -0.007960 0.006790 0.001170 17 Atom -0.000576 0.004705 -0.004129 18 Atom -0.000257 -0.000480 0.000737 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001046 0.001658 -0.000764 2 Atom 0.000196 -0.000392 0.000578 3 Atom -0.000598 0.000049 -0.000320 4 Atom 0.000467 -0.000064 0.000696 5 Atom -0.001839 -0.001499 0.001007 6 Atom 0.000953 0.000602 -0.000286 7 Atom -0.000040 -0.000101 0.000129 8 Atom 0.000288 0.000161 -0.000147 9 Atom -0.000007 -0.000212 0.000015 10 Atom 0.000052 -0.000064 0.000243 11 Atom 0.000704 -0.000235 0.000663 12 Atom -0.005490 -0.008644 0.003673 13 Atom 0.002317 -0.001431 0.001624 14 Atom 0.001499 0.018753 0.001232 15 Atom -0.001790 0.004181 0.000710 16 Atom 0.000177 -0.003336 0.005650 17 Atom -0.006732 -0.002419 0.003600 18 Atom 0.002108 0.001789 0.001447 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.262 -0.094 -0.087 0.6804 0.7142 -0.1643 1 C(13) Bbb -0.0009 -0.122 -0.044 -0.041 -0.5373 0.6386 0.5510 Bcc 0.0029 0.385 0.137 0.128 0.4984 -0.2866 0.8182 Baa -0.0012 -0.156 -0.056 -0.052 -0.2859 0.9139 -0.2881 2 C(13) Bbb -0.0001 -0.018 -0.006 -0.006 0.9308 0.3364 0.1432 Bcc 0.0013 0.174 0.062 0.058 -0.2278 0.2272 0.9468 Baa -0.0011 -0.147 -0.052 -0.049 0.9643 0.2616 0.0416 3 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 -0.0906 0.1783 0.9798 Bcc 0.0014 0.186 0.066 0.062 -0.2489 0.9485 -0.1957 Baa -0.0014 -0.186 -0.066 -0.062 -0.3413 0.9031 -0.2608 4 C(13) Bbb 0.0001 0.009 0.003 0.003 0.9384 0.3114 -0.1496 Bcc 0.0013 0.177 0.063 0.059 0.0539 0.2958 0.9537 Baa -0.0021 -0.288 -0.103 -0.096 0.4361 0.8920 -0.1189 5 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.4795 -0.1185 0.8695 Bcc 0.0032 0.430 0.153 0.143 0.7615 -0.4362 -0.4794 Baa -0.0018 -0.070 -0.025 -0.023 -0.2391 0.5784 0.7799 6 N(14) Bbb -0.0009 -0.036 -0.013 -0.012 -0.1105 0.7818 -0.6136 Bcc 0.0028 0.107 0.038 0.036 0.9647 0.2329 0.1230 Baa -0.0003 -0.160 -0.057 -0.053 0.5290 0.8458 -0.0689 7 H(1) Bbb -0.0002 -0.133 -0.047 -0.044 0.8383 -0.5083 0.1971 Bcc 0.0005 0.293 0.104 0.098 -0.1317 0.1620 0.9780 Baa -0.0015 -0.777 -0.277 -0.259 -0.3941 0.9174 0.0560 8 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 0.9176 0.3962 -0.0328 Bcc 0.0021 1.121 0.400 0.374 0.0523 -0.0384 0.9979 Baa -0.0004 -0.232 -0.083 -0.077 0.0236 0.9997 -0.0091 9 H(1) Bbb -0.0003 -0.137 -0.049 -0.046 0.9730 -0.0208 0.2298 Bcc 0.0007 0.369 0.132 0.123 -0.2296 0.0142 0.9732 Baa -0.0004 -0.223 -0.079 -0.074 -0.2559 0.9295 -0.2655 10 H(1) Bbb -0.0001 -0.078 -0.028 -0.026 0.9644 0.2645 -0.0033 Bcc 0.0006 0.301 0.107 0.100 -0.0672 0.2569 0.9641 Baa -0.0014 -0.764 -0.273 -0.255 -0.4780 0.8296 -0.2886 11 H(1) Bbb 0.0003 0.179 0.064 0.060 0.8783 0.4470 -0.1698 Bcc 0.0011 0.584 0.209 0.195 0.0119 0.3347 0.9423 Baa -0.0125 0.271 0.097 0.091 0.1637 0.9713 -0.1724 12 Ag(107 Bbb -0.0047 0.103 0.037 0.034 0.4997 0.0691 0.8635 Bcc 0.0172 -0.374 -0.134 -0.125 0.8506 -0.2275 -0.4740 Baa -0.0162 0.353 0.126 0.118 0.9906 -0.1251 0.0553 13 Ag(107 Bbb 0.0029 -0.063 -0.022 -0.021 0.1317 0.9816 -0.1385 Bcc 0.0133 -0.290 -0.103 -0.097 -0.0370 0.1445 0.9888 Baa -0.0131 0.283 0.101 0.095 0.7302 -0.2153 -0.6484 14 Ag(107 Bbb -0.0117 0.254 0.091 0.085 0.1250 0.9751 -0.1830 Bcc 0.0248 -0.538 -0.192 -0.179 0.6717 0.0526 0.7390 Baa -0.0092 0.200 0.071 0.067 0.1576 0.9824 -0.1005 15 Ag(107 Bbb 0.0006 -0.012 -0.004 -0.004 -0.6685 0.1810 0.7213 Bcc 0.0087 -0.188 -0.067 -0.063 0.7268 -0.0465 0.6853 Baa -0.0093 0.202 0.072 0.067 0.9197 -0.1389 0.3673 16 Ag(107 Bbb -0.0011 0.024 0.009 0.008 -0.3822 -0.5316 0.7559 Bcc 0.0104 -0.226 -0.081 -0.076 -0.0902 0.8355 0.5420 Baa -0.0054 0.117 0.042 0.039 0.0622 -0.2976 0.9527 17 Ag(107 Bbb -0.0052 0.112 0.040 0.037 0.8394 0.5320 0.1113 Bcc 0.0106 -0.229 -0.082 -0.077 -0.5400 0.7927 0.2829 Baa -0.0025 0.054 0.019 0.018 0.7201 -0.6879 -0.0905 18 Ag(107 Bbb -0.0011 0.024 0.008 0.008 -0.3843 -0.5040 0.7735 Bcc 0.0036 -0.078 -0.028 -0.026 0.5778 0.5222 0.6273 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 21:33:59 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.13004397D+00-1.33402035D+00 9.31217573D-01 Polarizability= 6.53561515D+02 7.20445934D+00 3.60699104D+02 1.08934651D+02 1.19431565D+02 4.30736982D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093302 -0.000017910 -0.000200375 2 6 -0.000117521 0.000226580 0.000170064 3 6 -0.000125824 0.000072139 -0.000147468 4 6 -0.000036457 0.000128541 -0.000099490 5 6 0.000043627 -0.000044116 0.000071495 6 7 0.000012251 0.000220982 0.000044655 7 1 0.000030441 -0.000254159 0.000069607 8 1 0.000077188 -0.000164601 0.000104257 9 1 0.000113149 -0.000257722 -0.000009087 10 1 0.000129899 -0.000174917 0.000016311 11 1 -0.000026607 -0.000078629 0.000048235 12 47 0.000011295 -0.000101656 -0.000130354 13 47 -0.000032247 0.000079087 0.000031348 14 47 -0.000072605 -0.000099656 -0.000101376 15 47 0.000168118 0.000227727 0.000227524 16 47 -0.000091188 0.000273365 0.000252191 17 47 0.000075725 -0.000683488 -0.000697569 18 47 -0.000065941 0.000648432 0.000350031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697569 RMS 0.000209534 Leave Link 716 at Sun May 18 21:33:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun May 18 21:34:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 21:34:04 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 21:34:27 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1763.5000872607 hartrees. Leave Link 303 at Sun May 18 21:34:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 21:34:30 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84006710917 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84006710917 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 4.63D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 GapD= 0.037 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.81D-04 MaxDP=1.92D-02 OVMax= 6.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.53D-05 CP: 1.00D+00 E= -1268.84028844105 Delta-E= -0.000221331879 Rises=F Damp=T DIIS: error= 4.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84028844105 IErMin= 2 ErrMin= 4.44D-04 ErrMax= 4.44D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 4.63D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.534D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D+00 0.153D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.12D-03 DE=-2.21D-04 OVMax= 2.86D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 1.86D+00 E= -1268.84068680218 Delta-E= -0.000398361138 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84068680218 IErMin= 3 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 7.43D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.270D+00 0.770D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D+00 0.768D+00 0.502D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=1.11D-03 DE=-3.98D-04 OVMax= 1.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 1.73D+00 9.15D-01 E= -1268.84071132815 Delta-E= -0.000024525966 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84071132815 IErMin= 4 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 7.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-01-0.156D-01 0.128D+00 0.841D+00 Coeff: 0.465D-01-0.156D-01 0.128D+00 0.841D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=6.39D-04 DE=-2.45D-05 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.69D+00 9.69D-01 9.62D-01 E= -1268.84071279673 Delta-E= -0.000001468580 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84071279673 IErMin= 5 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-01-0.870D-01 0.172D-01 0.483D+00 0.529D+00 Coeff: 0.578D-01-0.870D-01 0.172D-01 0.483D+00 0.529D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=2.08D-04 DE=-1.47D-06 OVMax= 4.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 1.68D+00 9.85D-01 1.04D+00 9.04D-01 E= -1268.84071332584 Delta-E= -0.000000529113 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84071332584 IErMin= 6 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01-0.447D-01-0.687D-02 0.152D+00 0.288D+00 0.584D+00 Coeff: 0.271D-01-0.447D-01-0.687D-02 0.152D+00 0.288D+00 0.584D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.31D-04 DE=-5.29D-07 OVMax= 3.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.68D+00 9.88D-01 1.07D+00 9.41D-01 CP: 9.92D-01 E= -1268.84071340662 Delta-E= -0.000000080779 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84071340662 IErMin= 7 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-02-0.128D-01-0.622D-02 0.310D-02 0.780D-01 0.335D+00 Coeff-Com: 0.596D+00 Coeff: 0.723D-02-0.128D-01-0.622D-02 0.310D-02 0.780D-01 0.335D+00 Coeff: 0.596D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=7.58D-05 DE=-8.08D-08 OVMax= 3.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.47D-07 CP: 1.00D+00 1.68D+00 9.91D-01 1.07D+00 9.83D-01 CP: 1.12D+00 1.25D+00 E= -1268.84071343173 Delta-E= -0.000000025104 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84071343173 IErMin= 8 ErrMin= 5.16D-06 ErrMax= 5.16D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.921D-02-0.970D-03-0.648D-01-0.713D-01-0.217D-01 Coeff-Com: 0.426D+00 0.730D+00 Coeff: -0.598D-02 0.921D-02-0.970D-03-0.648D-01-0.713D-01-0.217D-01 Coeff: 0.426D+00 0.730D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=7.49D-05 DE=-2.51D-08 OVMax= 2.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 1.68D+00 9.92D-01 1.08D+00 1.04D+00 CP: 1.29D+00 1.57D+00 1.15D+00 E= -1268.84071344395 Delta-E= -0.000000012224 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84071344395 IErMin= 9 ErrMin= 8.49D-07 ErrMax= 8.49D-07 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-02 0.657D-02 0.678D-03-0.265D-01-0.429D-01-0.719D-01 Coeff-Com: 0.680D-01 0.286D+00 0.784D+00 Coeff: -0.403D-02 0.657D-02 0.678D-03-0.265D-01-0.429D-01-0.719D-01 Coeff: 0.680D-01 0.286D+00 0.784D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=4.10D-05 DE=-1.22D-08 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.05D+00 CP: 1.35D+00 1.73D+00 1.29D+00 1.24D+00 E= -1268.84071344559 Delta-E= -0.000000001636 Rises=F Damp=F DIIS: error= 8.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84071344559 IErMin=10 ErrMin= 8.29D-07 ErrMax= 8.29D-07 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.218D-02 0.676D-03-0.237D-02-0.107D-01-0.398D-01 Coeff-Com: -0.470D-01 0.229D-01 0.501D+00 0.574D+00 Coeff: -0.124D-02 0.218D-02 0.676D-03-0.237D-02-0.107D-01-0.398D-01 Coeff: -0.470D-01 0.229D-01 0.501D+00 0.574D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.06D-05 DE=-1.64D-09 OVMax= 4.98D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.33D-08 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.06D+00 CP: 1.36D+00 1.78D+00 1.39D+00 1.31D+00 8.32D-01 E= -1268.84071344589 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84071344589 IErMin=11 ErrMin= 3.12D-07 ErrMax= 3.12D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.212D-03 0.235D-03 0.365D-02 0.231D-02-0.791D-02 Coeff-Com: -0.329D-01-0.371D-01 0.102D+00 0.274D+00 0.695D+00 Coeff: 0.181D-03-0.212D-03 0.235D-03 0.365D-02 0.231D-02-0.791D-02 Coeff: -0.329D-01-0.371D-01 0.102D+00 0.274D+00 0.695D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=4.44D-06 DE=-3.09D-10 OVMax= 1.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.06D+00 CP: 1.37D+00 1.80D+00 1.40D+00 1.36D+00 9.19D-01 CP: 9.09D-01 E= -1268.84071344642 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84071344642 IErMin=12 ErrMin= 8.44D-08 ErrMax= 8.44D-08 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.378D-03 0.280D-04 0.207D-02 0.222D-02 0.703D-03 Coeff-Com: -0.102D-01-0.221D-01-0.149D-01 0.702D-01 0.358D+00 0.614D+00 Coeff: 0.243D-03-0.378D-03 0.280D-04 0.207D-02 0.222D-02 0.703D-03 Coeff: -0.102D-01-0.221D-01-0.149D-01 0.702D-01 0.358D+00 0.614D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=1.13D-06 DE=-5.24D-10 OVMax= 4.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.06D+00 CP: 1.37D+00 1.81D+00 1.41D+00 1.38D+00 9.34D-01 CP: 9.59D-01 1.02D+00 E= -1268.84071344712 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84071344712 IErMin=13 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.114D-03-0.369D-04 0.214D-03 0.465D-03 0.176D-02 Coeff-Com: 0.189D-02-0.179D-02-0.241D-01-0.257D-01-0.541D-02 0.276D+00 Coeff-Com: 0.776D+00 Coeff: 0.661D-04-0.114D-03-0.369D-04 0.214D-03 0.465D-03 0.176D-02 Coeff: 0.189D-02-0.179D-02-0.241D-01-0.257D-01-0.541D-02 0.276D+00 Coeff: 0.776D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.18D-07 DE=-6.98D-10 OVMax= 2.10D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.06D+00 CP: 1.37D+00 1.81D+00 1.41D+00 1.39D+00 9.51D-01 CP: 9.88D-01 1.14D+00 9.36D-01 E= -1268.84071344610 Delta-E= 0.000000001020 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.84071344712 IErMin=14 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-05-0.595D-05-0.119D-04-0.163D-03-0.487D-04 0.561D-03 Coeff-Com: 0.194D-02 0.185D-02-0.864D-02-0.187D-01-0.417D-01 0.256D-01 Coeff-Com: 0.345D+00 0.695D+00 Coeff: 0.166D-05-0.595D-05-0.119D-04-0.163D-03-0.487D-04 0.561D-03 Coeff: 0.194D-02 0.185D-02-0.864D-02-0.187D-01-0.417D-01 0.256D-01 Coeff: 0.345D+00 0.695D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=1.35D-07 DE= 1.02D-09 OVMax= 5.26D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.97D-09 CP: 1.00D+00 1.68D+00 9.92D-01 1.09D+00 1.06D+00 CP: 1.37D+00 1.81D+00 1.41D+00 1.39D+00 9.50D-01 CP: 9.98D-01 1.17D+00 1.07D+00 8.54D-01 E= -1268.84071344642 Delta-E= -0.000000000325 Rises=F Damp=F DIIS: error= 9.34D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1268.84071344712 IErMin=15 ErrMin= 9.34D-09 ErrMax= 9.34D-09 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 1.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-05 0.924D-05-0.129D-05-0.954D-04-0.738D-04 0.503D-04 Coeff-Com: 0.648D-03 0.108D-02-0.702D-03-0.482D-02-0.204D-01-0.197D-01 Coeff-Com: 0.655D-01 0.317D+00 0.661D+00 Coeff: -0.594D-05 0.924D-05-0.129D-05-0.954D-04-0.738D-04 0.503D-04 Coeff: 0.648D-03 0.108D-02-0.702D-03-0.482D-02-0.204D-01-0.197D-01 Coeff: 0.655D-01 0.317D+00 0.661D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.62D-10 MaxDP=3.25D-08 DE=-3.25D-10 OVMax= 8.37D-08 SCF Done: E(UB+HF-LYP) = -1268.84071345 A.U. after 15 cycles Convg = 0.9617D-09 -V/T = 3.0314 S**2 = 0.7592 KE= 6.246190417421D+02 PE=-6.296262962378D+03 EE= 2.639303119929D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Leave Link 502 at Sun May 18 22:00:00 2008, MaxMem= 62914560 cpu: 1524.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.68163544D-01 **** Warning!!: The smallest beta delta epsilon is 0.41787565D-01 Leave Link 801 at Sun May 18 22:00:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 22:00:37 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/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 Sun May 18 22:00:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 18 22:45:57 2008, MaxMem= 62914560 cpu: 2709.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 9.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.678472D+03 2 0.605645D+01 0.364116D+03 3 0.118315D+03 0.124725D+03 0.437966D+03 Isotropic polarizability for W= 0.000000 493.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 18 23:33:08 2008, MaxMem= 62914560 cpu: 2820.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39765 -10.27333 -10.26471 -10.25187 -10.24427 Alpha occ. eigenvalues -- -10.23884 -3.61564 -3.61417 -3.59899 -3.59871 Alpha occ. eigenvalues -- -3.59254 -3.58009 -3.56041 -2.25698 -2.25484 Alpha occ. eigenvalues -- -2.25332 -2.25273 -2.25270 -2.24994 -2.23938 Alpha occ. eigenvalues -- -2.23871 -2.23751 -2.23680 -2.23569 -2.23478 Alpha occ. eigenvalues -- -2.23277 -2.23067 -2.22901 -2.22060 -2.21813 Alpha occ. eigenvalues -- -2.21632 -2.20107 -2.19784 -2.19725 -0.99290 Alpha occ. eigenvalues -- -0.84359 -0.80471 -0.67215 -0.66709 -0.56853 Alpha occ. eigenvalues -- -0.52204 -0.50577 -0.47106 -0.45491 -0.44008 Alpha occ. eigenvalues -- -0.40400 -0.38535 -0.37881 -0.36630 -0.35966 Alpha occ. eigenvalues -- -0.35891 -0.35411 -0.35009 -0.34428 -0.34325 Alpha occ. eigenvalues -- -0.34229 -0.33836 -0.33667 -0.33373 -0.33148 Alpha occ. eigenvalues -- -0.32710 -0.32550 -0.32383 -0.32225 -0.32145 Alpha occ. eigenvalues -- -0.31967 -0.31901 -0.31721 -0.31523 -0.31350 Alpha occ. eigenvalues -- -0.31074 -0.30810 -0.30744 -0.30535 -0.30248 Alpha occ. eigenvalues -- -0.30203 -0.30080 -0.29790 -0.28552 -0.28469 Alpha occ. eigenvalues -- -0.28427 -0.27908 -0.27717 -0.27349 -0.25256 Alpha occ. eigenvalues -- -0.22178 -0.16823 -0.15709 Alpha virt. eigenvalues -- -0.08892 -0.07510 -0.06764 -0.05766 -0.05286 Alpha virt. eigenvalues -- -0.04436 -0.02758 -0.01160 -0.00805 -0.00318 Alpha virt. eigenvalues -- 0.00225 0.01177 0.01776 0.02231 0.02786 Alpha virt. eigenvalues -- 0.03226 0.03871 0.04538 0.04841 0.05335 Alpha virt. eigenvalues -- 0.05640 0.05935 0.06336 0.06798 0.07812 Alpha virt. eigenvalues -- 0.08259 0.08783 0.08991 0.09414 0.10033 Alpha virt. eigenvalues -- 0.10443 0.10690 0.11576 0.12187 0.12538 Alpha virt. eigenvalues -- 0.12870 0.13122 0.13575 0.14037 0.14923 Alpha virt. eigenvalues -- 0.15453 0.16142 0.17035 0.17513 0.19051 Alpha virt. eigenvalues -- 0.19431 0.20609 0.21273 0.22886 0.23446 Alpha virt. eigenvalues -- 0.23741 0.24272 0.25525 0.28207 0.29126 Alpha virt. eigenvalues -- 0.30230 0.31132 0.32896 0.33993 0.35376 Alpha virt. eigenvalues -- 0.35705 0.36971 0.37918 0.38693 0.40485 Alpha virt. eigenvalues -- 0.41367 0.42881 0.43946 0.44856 0.47775 Alpha virt. eigenvalues -- 0.49945 0.52025 0.52229 0.53492 0.54156 Alpha virt. eigenvalues -- 0.54888 0.56152 0.57011 0.58438 0.59151 Alpha virt. eigenvalues -- 0.59906 0.61170 0.62217 0.62726 0.62815 Alpha virt. eigenvalues -- 0.63636 0.64629 0.65258 0.66742 0.68445 Alpha virt. eigenvalues -- 0.69122 0.69758 0.70798 0.71215 0.71728 Alpha virt. eigenvalues -- 0.74682 0.75402 0.77055 0.78189 0.79836 Alpha virt. eigenvalues -- 0.81004 0.82556 0.83988 0.84331 0.86312 Alpha virt. eigenvalues -- 0.86524 0.89250 0.90953 0.94348 0.95948 Alpha virt. eigenvalues -- 1.02259 1.03567 1.05342 1.08274 1.09141 Alpha virt. eigenvalues -- 1.10981 1.11273 1.15072 1.18659 1.22764 Alpha virt. eigenvalues -- 1.27473 1.39437 1.44572 1.53556 1.68700 Alpha virt. eigenvalues -- 1.79322 1.81629 1.98751 2.21991 2.95328 Beta occ. eigenvalues -- -14.39772 -10.27328 -10.26463 -10.25185 -10.24428 Beta occ. eigenvalues -- -10.23885 -3.61528 -3.61377 -3.59862 -3.59822 Beta occ. eigenvalues -- -3.59211 -3.57994 -3.56036 -2.25650 -2.25427 Beta occ. eigenvalues -- -2.25269 -2.25260 -2.25236 -2.24986 -2.23924 Beta occ. eigenvalues -- -2.23839 -2.23687 -2.23675 -2.23522 -2.23484 Beta occ. eigenvalues -- -2.23253 -2.23040 -2.22878 -2.22036 -2.21794 Beta occ. eigenvalues -- -2.21630 -2.20101 -2.19782 -2.19723 -0.99293 Beta occ. eigenvalues -- -0.84359 -0.80464 -0.67211 -0.66704 -0.56848 Beta occ. eigenvalues -- -0.52201 -0.50572 -0.47099 -0.45493 -0.44006 Beta occ. eigenvalues -- -0.40397 -0.38513 -0.37674 -0.36460 -0.35915 Beta occ. eigenvalues -- -0.35719 -0.35292 -0.34892 -0.34339 -0.34247 Beta occ. eigenvalues -- -0.34122 -0.33777 -0.33615 -0.33313 -0.33078 Beta occ. eigenvalues -- -0.32623 -0.32454 -0.32195 -0.32102 -0.32027 Beta occ. eigenvalues -- -0.31830 -0.31741 -0.31573 -0.31463 -0.31210 Beta occ. eigenvalues -- -0.30991 -0.30768 -0.30642 -0.30444 -0.30231 Beta occ. eigenvalues -- -0.30182 -0.30061 -0.29707 -0.28497 -0.28453 Beta occ. eigenvalues -- -0.28378 -0.27895 -0.27687 -0.27309 -0.24641 Beta occ. eigenvalues -- -0.21490 -0.16244 Beta virt. eigenvalues -- -0.12065 -0.08548 -0.07480 -0.06308 -0.05287 Beta virt. eigenvalues -- -0.05095 -0.04173 -0.02430 -0.00700 -0.00345 Beta virt. eigenvalues -- -0.00064 0.00406 0.01268 0.02082 0.02315 Beta virt. eigenvalues -- 0.02887 0.03407 0.03932 0.04632 0.04924 Beta virt. eigenvalues -- 0.05391 0.05844 0.06042 0.06356 0.06870 Beta virt. eigenvalues -- 0.07943 0.08400 0.08865 0.09090 0.09558 Beta virt. eigenvalues -- 0.10075 0.10521 0.10818 0.11726 0.12337 Beta virt. eigenvalues -- 0.12635 0.12982 0.13324 0.13751 0.14179 Beta virt. eigenvalues -- 0.15076 0.15626 0.16179 0.17105 0.17906 Beta virt. eigenvalues -- 0.19091 0.19561 0.20731 0.21526 0.23078 Beta virt. eigenvalues -- 0.23553 0.23857 0.24343 0.25614 0.28324 Beta virt. eigenvalues -- 0.29220 0.30251 0.31308 0.32978 0.34025 Beta virt. eigenvalues -- 0.35398 0.35739 0.36980 0.37937 0.38736 Beta virt. eigenvalues -- 0.40484 0.41383 0.42927 0.43955 0.44952 Beta virt. eigenvalues -- 0.47808 0.50277 0.52299 0.52517 0.53731 Beta virt. eigenvalues -- 0.54268 0.55154 0.56477 0.57218 0.58643 Beta virt. eigenvalues -- 0.59363 0.60134 0.61305 0.62286 0.62879 Beta virt. eigenvalues -- 0.63145 0.63842 0.64849 0.65429 0.66951 Beta virt. eigenvalues -- 0.68515 0.69399 0.69887 0.70969 0.71427 Beta virt. eigenvalues -- 0.71924 0.75111 0.75619 0.77251 0.78335 Beta virt. eigenvalues -- 0.79968 0.81225 0.82691 0.84101 0.84525 Beta virt. eigenvalues -- 0.86510 0.86823 0.89385 0.91115 0.94502 Beta virt. eigenvalues -- 0.96157 1.02455 1.03607 1.05589 1.08298 Beta virt. eigenvalues -- 1.09149 1.11061 1.11340 1.15070 1.18651 Beta virt. eigenvalues -- 1.22841 1.27483 1.39437 1.44707 1.53711 Beta virt. eigenvalues -- 1.68720 1.79474 1.81703 1.98844 2.22083 Beta virt. eigenvalues -- 2.95367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245331 0.462429 -0.070747 -0.021639 -0.183305 0.432663 2 C 0.462429 5.071159 0.519204 -0.051725 -0.021714 -0.048892 3 C -0.070747 0.519204 5.014227 0.514321 -0.067236 -0.033371 4 C -0.021639 -0.051725 0.514321 5.051888 0.455488 -0.044410 5 C -0.183305 -0.021714 -0.067236 0.455488 5.287556 0.409285 6 N 0.432663 -0.048892 -0.033371 -0.044410 0.409285 6.452718 7 H 0.003974 -0.026710 0.326492 -0.023615 0.004392 -0.000161 8 H 0.328683 -0.041799 0.004748 -0.000772 0.005026 -0.024426 9 H -0.018586 0.316623 -0.017506 0.003559 0.000673 0.003504 10 H 0.000689 0.003895 -0.022754 0.319853 -0.019208 0.003512 11 H 0.004007 -0.000660 0.005205 -0.034004 0.319320 -0.024366 12 Ag -0.006897 -0.001366 -0.003822 0.001540 -0.015563 0.093276 13 Ag -0.001856 0.001303 -0.000213 0.000445 -0.002806 0.003964 14 Ag 0.000322 -0.000104 -0.000114 -0.000246 0.000711 -0.005419 15 Ag -0.003241 0.000513 0.000376 0.000715 0.005548 0.004811 16 Ag 0.000045 0.000034 -0.000033 -0.000011 -0.000313 0.000348 17 Ag 0.000206 -0.000317 -0.000142 -0.000529 -0.012921 -0.002097 18 Ag -0.000503 0.000276 0.000414 0.003807 -0.018266 0.000514 7 8 9 10 11 12 1 C 0.003974 0.328683 -0.018586 0.000689 0.004007 -0.006897 2 C -0.026710 -0.041799 0.316623 0.003895 -0.000660 -0.001366 3 C 0.326492 0.004748 -0.017506 -0.022754 0.005205 -0.003822 4 C -0.023615 -0.000772 0.003559 0.319853 -0.034004 0.001540 5 C 0.004392 0.005026 0.000673 -0.019208 0.319320 -0.015563 6 N -0.000161 -0.024426 0.003504 0.003512 -0.024366 0.093276 7 H 0.470074 -0.000068 -0.001571 -0.001689 -0.000055 0.000739 8 H -0.000068 0.475247 0.001139 0.000002 -0.000094 0.011646 9 H -0.001571 0.001139 0.472814 -0.000085 0.000002 0.001764 10 H -0.001689 0.000002 -0.000085 0.456189 0.000591 -0.000231 11 H -0.000055 -0.000094 0.000002 0.000591 0.425115 0.003323 12 Ag 0.000739 0.011646 0.001764 -0.000231 0.003323 18.461352 13 Ag 0.000012 -0.003478 -0.000289 0.000018 0.000256 0.064550 14 Ag 0.000010 -0.000807 0.000016 0.000012 0.000233 0.082215 15 Ag -0.000090 0.000312 0.000126 0.000010 -0.003524 0.052225 16 Ag 0.000005 -0.000026 -0.000001 0.000100 0.000018 0.012524 17 Ag -0.000078 0.000105 0.000008 0.002483 0.012795 0.018634 18 Ag 0.000087 0.000054 -0.000055 0.004118 0.014238 0.002268 13 14 15 16 17 18 1 C -0.001856 0.000322 -0.003241 0.000045 0.000206 -0.000503 2 C 0.001303 -0.000104 0.000513 0.000034 -0.000317 0.000276 3 C -0.000213 -0.000114 0.000376 -0.000033 -0.000142 0.000414 4 C 0.000445 -0.000246 0.000715 -0.000011 -0.000529 0.003807 5 C -0.002806 0.000711 0.005548 -0.000313 -0.012921 -0.018266 6 N 0.003964 -0.005419 0.004811 0.000348 -0.002097 0.000514 7 H 0.000012 0.000010 -0.000090 0.000005 -0.000078 0.000087 8 H -0.003478 -0.000807 0.000312 -0.000026 0.000105 0.000054 9 H -0.000289 0.000016 0.000126 -0.000001 0.000008 -0.000055 10 H 0.000018 0.000012 0.000010 0.000100 0.002483 0.004118 11 H 0.000256 0.000233 -0.003524 0.000018 0.012795 0.014238 12 Ag 0.064550 0.082215 0.052225 0.012524 0.018634 0.002268 13 Ag 18.962691 0.072973 0.032576 0.001890 -0.003420 0.000099 14 Ag 0.072973 18.631148 0.115260 -0.000877 0.011218 -0.000070 15 Ag 0.032576 0.115260 18.708133 0.118165 0.025823 0.012824 16 Ag 0.001890 -0.000877 0.118165 18.859859 0.090336 -0.002681 17 Ag -0.003420 0.011218 0.025823 0.090336 18.681158 0.229708 18 Ag 0.000099 -0.000070 0.012824 -0.002681 0.229708 18.932045 Mulliken atomic charges: 1 1 C -0.171574 2 C -0.182148 3 C -0.169048 4 C -0.174663 5 C -0.146669 6 N -0.221454 7 H 0.248253 8 H 0.244507 9 H 0.237864 10 H 0.252494 11 H 0.277600 12 Ag 0.221822 13 Ag -0.128713 14 Ag 0.093521 15 Ag -0.070563 16 Ag -0.079382 17 Ag -0.052970 18 Ag -0.178876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072933 2 C 0.055717 3 C 0.079204 4 C 0.077831 5 C 0.130931 6 N -0.221454 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.221822 13 Ag -0.128713 14 Ag 0.093521 15 Ag -0.070563 16 Ag -0.079382 17 Ag -0.052970 18 Ag -0.178876 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006607 -0.001240 0.000029 -0.000007 0.000016 -0.000905 2 C -0.001240 0.000499 -0.000355 0.000034 0.000000 0.000105 3 C 0.000029 -0.000355 0.001844 0.000088 -0.000052 0.000052 4 C -0.000007 0.000034 0.000088 -0.001053 -0.000337 0.000130 5 C 0.000016 0.000000 -0.000052 -0.000337 0.009206 -0.000880 6 N -0.000905 0.000105 0.000052 0.000130 -0.000880 -0.004116 7 H -0.000005 -0.000007 -0.000005 -0.000022 0.000008 0.000000 8 H -0.000713 0.000094 -0.000021 -0.000001 0.000026 0.000208 9 H -0.000027 0.000057 -0.000003 -0.000001 -0.000002 -0.000004 10 H -0.000005 -0.000007 0.000000 0.000054 -0.000114 0.000004 11 H -0.000002 -0.000012 0.000000 0.000057 -0.001178 0.000146 12 Ag 0.000008 -0.000010 0.000046 0.000145 -0.004238 0.003471 13 Ag -0.002971 0.000245 -0.000031 -0.000045 0.000634 0.000049 14 Ag 0.000424 -0.000045 0.000011 0.000020 -0.000346 0.000299 15 Ag -0.000257 0.000088 -0.000043 -0.000002 0.000429 -0.000416 16 Ag 0.000017 -0.000003 -0.000003 -0.000012 0.000189 -0.000009 17 Ag 0.000106 -0.000023 -0.000008 0.000082 -0.001034 0.000140 18 Ag 0.000002 -0.000025 0.000003 0.000083 -0.001651 0.000091 7 8 9 10 11 12 1 C -0.000005 -0.000713 -0.000027 -0.000005 -0.000002 0.000008 2 C -0.000007 0.000094 0.000057 -0.000007 -0.000012 -0.000010 3 C -0.000005 -0.000021 -0.000003 0.000000 0.000000 0.000046 4 C -0.000022 -0.000001 -0.000001 0.000054 0.000057 0.000145 5 C 0.000008 0.000026 -0.000002 -0.000114 -0.001178 -0.004238 6 N 0.000000 0.000208 -0.000004 0.000004 0.000146 0.003471 7 H -0.000066 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000190 -0.000004 0.000000 -0.000001 -0.000272 9 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000021 10 H 0.000003 0.000000 0.000000 0.000020 0.000016 0.000029 11 H 0.000000 -0.000001 0.000000 0.000016 -0.000106 0.000655 12 Ag -0.000001 -0.000272 -0.000021 0.000029 0.000655 0.028504 13 Ag 0.000000 0.001120 0.000018 0.000002 -0.000044 -0.023287 14 Ag 0.000000 -0.000139 -0.000002 0.000000 0.000036 0.008838 15 Ag -0.000001 0.000076 0.000003 -0.000022 -0.000034 0.020351 16 Ag 0.000000 -0.000002 0.000000 0.000000 -0.000063 -0.006246 17 Ag -0.000001 -0.000022 -0.000001 -0.000023 0.000328 0.003758 18 Ag 0.000003 -0.000004 0.000000 0.000107 0.000681 0.003014 13 14 15 16 17 18 1 C -0.002971 0.000424 -0.000257 0.000017 0.000106 0.000002 2 C 0.000245 -0.000045 0.000088 -0.000003 -0.000023 -0.000025 3 C -0.000031 0.000011 -0.000043 -0.000003 -0.000008 0.000003 4 C -0.000045 0.000020 -0.000002 -0.000012 0.000082 0.000083 5 C 0.000634 -0.000346 0.000429 0.000189 -0.001034 -0.001651 6 N 0.000049 0.000299 -0.000416 -0.000009 0.000140 0.000091 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001120 -0.000139 0.000076 -0.000002 -0.000022 -0.000004 9 H 0.000018 -0.000002 0.000003 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000022 0.000000 -0.000023 0.000107 11 H -0.000044 0.000036 -0.000034 -0.000063 0.000328 0.000681 12 Ag -0.023287 0.008838 0.020351 -0.006246 0.003758 0.003014 13 Ag 0.577928 -0.052621 -0.004331 0.000848 -0.002126 -0.000190 14 Ag -0.052621 0.073538 0.047187 -0.006410 0.003259 0.000421 15 Ag -0.004331 0.047187 0.023277 -0.019798 -0.005185 -0.000478 16 Ag 0.000848 -0.006410 -0.019798 0.325919 0.006367 -0.004414 17 Ag -0.002126 0.003259 -0.005185 0.006367 0.000522 0.000356 18 Ag -0.000190 0.000421 -0.000478 -0.004414 0.000356 0.032979 Mulliken atomic spin densities: 1 1 C 0.001077 2 C -0.000605 3 C 0.001552 4 C -0.000786 5 C 0.000676 6 N -0.001637 7 H -0.000096 8 H 0.000155 9 H 0.000012 10 H 0.000063 11 H 0.000479 12 Ag 0.034744 13 Ag 0.495198 14 Ag 0.074469 15 Ag 0.060844 16 Ag 0.296380 17 Ag 0.006496 18 Ag 0.030979 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.090967 2 C -0.079292 3 C 0.100326 4 C -0.139149 5 C 0.063957 6 N -0.311673 7 H 0.052205 8 H 0.068158 9 H 0.051039 10 H 0.084434 11 H 0.056758 12 Ag 0.318898 13 Ag -0.167111 14 Ag 0.138337 15 Ag -0.109931 16 Ag -0.136102 17 Ag 0.051581 18 Ag -0.133405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159125 2 C -0.028252 3 C 0.152531 4 C -0.054714 5 C 0.120715 6 N -0.311673 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.318898 13 Ag -0.167111 14 Ag 0.138337 15 Ag -0.109931 16 Ag -0.136102 17 Ag 0.051581 18 Ag -0.133405 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22174.9501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3499 Y= 0.0829 Z= 3.5371 Tot= 6.4140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -216.5016 YY= -179.1022 ZZ= -168.4169 XY= -3.8126 XZ= 13.2898 YZ= 3.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4947 YY= 8.9047 ZZ= 19.5900 XY= -3.8126 XZ= 13.2898 YZ= 3.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2429.5028 YYY= -114.0271 ZZZ= 1351.7210 XYY= -727.3470 XXY= -92.0396 XXZ= 546.2312 XZZ= -710.6368 YZZ= -35.4963 YYZ= 482.0326 XYZ= 23.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26376.5103 YYYY= -1895.1687 ZZZZ=-11842.1333 XXXY= -1167.2363 XXXZ= 5933.7442 YYYX= -627.1781 YYYZ= -539.4389 ZZZX= 5356.3509 ZZZY= -489.3485 XXYY= -4468.5407 XXZZ= -6288.5781 YYZZ= -2438.0258 XXYZ= -29.9552 YYXZ= 1903.5039 ZZXY= -230.8969 N-N= 1.763500087261D+03 E-N=-6.296262965375D+03 KE= 6.246190417421D+02 Exact polarizability: 678.472 6.056 364.116 118.315 124.725 437.966 Approx polarizability:1282.357 -22.690 702.699 246.919 262.351 788.159 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00173 1.94291 0.69328 0.64809 2 C(13) 0.00020 0.22938 0.08185 0.07651 3 C(13) 0.00023 0.25470 0.09088 0.08496 4 C(13) -0.00022 -0.24845 -0.08865 -0.08287 5 C(13) 0.00313 3.51399 1.25388 1.17214 6 N(14) -0.00343 -1.10732 -0.39512 -0.36936 7 H(1) -0.00002 -0.10617 -0.03788 -0.03542 8 H(1) 0.00006 0.28062 0.10013 0.09361 9 H(1) 0.00000 -0.00395 -0.00141 -0.00132 10 H(1) 0.00000 0.01339 0.00478 0.00447 11 H(1) -0.00006 -0.27006 -0.09636 -0.09008 12 Ag(107 0.00000 0.00005 0.00002 0.00002 13 Ag(107 0.00005 -0.00896 -0.00320 -0.00299 14 Ag(107 0.00000 -0.00048 -0.00017 -0.00016 15 Ag(107 0.00000 -0.00045 -0.00016 -0.00015 16 Ag(107 0.00003 -0.00542 -0.00193 -0.00181 17 Ag(107 0.00000 0.00005 0.00002 0.00002 18 Ag(107 0.00000 -0.00034 -0.00012 -0.00011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000376 -0.001165 0.001541 2 Atom -0.000130 -0.000945 0.001074 3 Atom -0.000874 0.001042 -0.000168 4 Atom -0.000110 -0.001032 0.001141 5 Atom 0.001601 -0.001457 -0.000144 6 Atom 0.002393 -0.001066 -0.001327 7 Atom -0.000235 -0.000261 0.000496 8 Atom -0.000723 -0.001316 0.002039 9 Atom -0.000195 -0.000427 0.000622 10 Atom -0.000169 -0.000339 0.000508 11 Atom 0.000066 -0.000902 0.000836 12 Atom 0.011063 -0.010589 -0.000474 13 Atom -0.015173 0.002436 0.012736 14 Atom 0.004099 -0.011454 0.007356 15 Atom 0.004017 -0.008420 0.004403 16 Atom -0.007933 0.006429 0.001504 17 Atom 0.000025 0.004094 -0.004119 18 Atom -0.000718 -0.000252 0.000970 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000951 0.001609 -0.000642 2 Atom 0.000225 -0.000399 0.000549 3 Atom -0.000495 0.000013 -0.000283 4 Atom 0.000437 -0.000074 0.000672 5 Atom -0.001774 -0.001850 0.000997 6 Atom 0.000922 0.000546 -0.000207 7 Atom -0.000038 -0.000108 0.000130 8 Atom 0.000290 0.000155 -0.000083 9 Atom -0.000008 -0.000213 0.000024 10 Atom 0.000044 -0.000087 0.000251 11 Atom 0.000784 -0.000432 0.000627 12 Atom -0.005204 -0.008397 0.003767 13 Atom 0.003106 -0.001487 0.001640 14 Atom 0.001354 0.017929 0.001233 15 Atom -0.001518 0.003986 0.001388 16 Atom 0.000470 -0.003259 0.004468 17 Atom -0.006083 -0.001520 0.003402 18 Atom 0.002551 0.002075 0.002171 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.250 -0.089 -0.083 0.6556 0.7354 -0.1713 1 C(13) Bbb -0.0009 -0.116 -0.042 -0.039 -0.5609 0.6262 0.5415 Bcc 0.0027 0.367 0.131 0.122 0.5055 -0.2589 0.8231 Baa -0.0012 -0.159 -0.057 -0.053 -0.2990 0.9137 -0.2751 2 C(13) Bbb -0.0001 -0.015 -0.005 -0.005 0.9254 0.3480 0.1500 Bcc 0.0013 0.174 0.062 0.058 -0.2328 0.2098 0.9496 Baa -0.0010 -0.134 -0.048 -0.045 0.9673 0.2441 0.0685 3 C(13) Bbb -0.0002 -0.029 -0.011 -0.010 -0.1134 0.1752 0.9780 Bcc 0.0012 0.163 0.058 0.055 -0.2267 0.9538 -0.1971 Baa -0.0014 -0.185 -0.066 -0.062 -0.3290 0.9100 -0.2524 4 C(13) Bbb 0.0000 0.006 0.002 0.002 0.9437 0.3067 -0.1242 Bcc 0.0013 0.179 0.064 0.060 0.0356 0.2790 0.9596 Baa -0.0023 -0.307 -0.109 -0.102 0.3683 0.9230 -0.1113 5 C(13) Bbb -0.0013 -0.175 -0.063 -0.059 0.4936 -0.0927 0.8647 Bcc 0.0036 0.482 0.172 0.161 0.7878 -0.3734 -0.4897 Baa -0.0017 -0.065 -0.023 -0.022 -0.2407 0.6194 0.7473 6 N(14) Bbb -0.0010 -0.039 -0.014 -0.013 -0.0984 0.7504 -0.6537 Bcc 0.0027 0.103 0.037 0.034 0.9656 0.2309 0.1197 Baa -0.0003 -0.156 -0.056 -0.052 0.4269 0.8998 -0.0901 7 H(1) Bbb -0.0002 -0.129 -0.046 -0.043 0.8926 -0.4033 0.2014 Bcc 0.0005 0.285 0.102 0.095 -0.1449 0.1664 0.9754 Baa -0.0014 -0.768 -0.274 -0.256 -0.3822 0.9232 0.0391 8 H(1) Bbb -0.0006 -0.325 -0.116 -0.109 0.9225 0.3837 -0.0419 Bcc 0.0020 1.093 0.390 0.365 0.0537 -0.0200 0.9984 Baa -0.0004 -0.228 -0.081 -0.076 0.0142 0.9997 -0.0201 9 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 0.9712 -0.0090 0.2383 Bcc 0.0007 0.360 0.129 0.120 -0.2380 0.0229 0.9710 Baa -0.0004 -0.227 -0.081 -0.076 -0.2529 0.9282 -0.2731 10 H(1) Bbb -0.0002 -0.085 -0.030 -0.028 0.9627 0.2694 0.0241 Bcc 0.0006 0.311 0.111 0.104 -0.0960 0.2568 0.9617 Baa -0.0016 -0.842 -0.300 -0.281 -0.4737 0.8281 -0.2997 11 H(1) Bbb 0.0005 0.264 0.094 0.088 0.8453 0.5231 0.1091 Bcc 0.0011 0.577 0.206 0.193 -0.2471 0.2017 0.9478 Baa -0.0122 0.264 0.094 0.088 0.1405 0.9674 -0.2107 12 Ag(107 Bbb -0.0048 0.104 0.037 0.035 0.4944 0.1158 0.8615 Bcc 0.0170 -0.368 -0.131 -0.123 0.8578 -0.2253 -0.4620 Baa -0.0158 0.343 0.122 0.114 0.9831 -0.1728 0.0611 13 Ag(107 Bbb 0.0028 -0.060 -0.022 -0.020 0.1796 0.9746 -0.1338 Bcc 0.0130 -0.283 -0.101 -0.094 -0.0365 0.1425 0.9891 Baa -0.0123 0.267 0.095 0.089 0.7285 -0.2145 -0.6506 14 Ag(107 Bbb -0.0115 0.250 0.089 0.083 0.1245 0.9754 -0.1821 Bcc 0.0238 -0.517 -0.184 -0.172 0.6736 0.0516 0.7372 Baa -0.0089 0.193 0.069 0.064 0.1612 0.9754 -0.1503 15 Ag(107 Bbb 0.0007 -0.015 -0.005 -0.005 0.7054 -0.2203 -0.6737 Bcc 0.0082 -0.178 -0.063 -0.059 0.6903 -0.0026 0.7236 Baa -0.0092 0.199 0.071 0.066 0.9332 -0.1246 0.3370 16 Ag(107 Bbb 0.0000 0.000 0.000 0.000 -0.3510 -0.5174 0.7805 Bcc 0.0092 -0.199 -0.071 -0.066 -0.0771 0.8466 0.5265 Baa -0.0055 0.120 0.043 0.040 -0.2985 -0.4796 0.8252 17 Ag(107 Bbb -0.0039 0.085 0.030 0.028 0.7782 0.3783 0.5013 Bcc 0.0095 -0.205 -0.073 -0.068 -0.5526 0.7918 0.2603 Baa -0.0030 0.066 0.024 0.022 0.7500 -0.6607 -0.0302 18 Ag(107 Bbb -0.0015 0.033 0.012 0.011 -0.4058 -0.4957 0.7679 Bcc 0.0046 -0.099 -0.035 -0.033 0.5223 0.5637 0.6399 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 18 23:33:12 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.10481557D+00 3.26245372D-02 1.39161067D+00 Polarizability= 6.78472252D+02 6.05644823D+00 3.64115544D+02 1.18314814D+02 1.24724915D+02 4.37965793D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095079 0.000013956 0.000191454 2 6 0.000121083 -0.000232933 -0.000165370 3 6 0.000115999 -0.000078894 0.000149209 4 6 0.000042422 -0.000131338 0.000095614 5 6 -0.000054676 0.000043277 -0.000059026 6 7 -0.000000643 -0.000216599 -0.000043935 7 1 -0.000032623 0.000242747 -0.000067494 8 1 -0.000081425 0.000168236 -0.000113767 9 1 -0.000119295 0.000253130 0.000003425 10 1 -0.000133144 0.000165365 -0.000001309 11 1 0.000015100 0.000065539 -0.000050046 12 47 -0.000014891 0.000112245 0.000137105 13 47 0.000017453 -0.000048326 -0.000038765 14 47 0.000088617 0.000088236 0.000079021 15 47 -0.000208317 -0.000202207 -0.000225122 16 47 0.000137146 -0.000359279 -0.000225142 17 47 -0.000071127 0.000566991 0.000622365 18 47 0.000083242 -0.000450146 -0.000288216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622365 RMS 0.000188071 Leave Link 716 at Sun May 18 23:33:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun May 18 23:33:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 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 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 18 23:33:17 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Sun May 18 23:33:40 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1762.0808388765 hartrees. Leave Link 303 at Sun May 18 23:33:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Sun May 18 23:33:43 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83910987309 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83910987309 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 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=3.98D-04 MaxDP=1.47D-02 OVMax= 6.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -1268.83946613455 Delta-E= -0.000356261456 Rises=F Damp=T DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83946613455 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.172D+00 0.828D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.172D+00 0.828D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=4.48D-03 DE=-3.56D-04 OVMax= 2.48D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 1.00D+00 1.20D+00 E= -1268.83985563600 Delta-E= -0.000389501456 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83985563600 IErMin= 3 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.562D-01 0.392D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.561D-01 0.391D+00 0.553D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=1.39D-03 DE=-3.90D-04 OVMax= 2.26D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.62D-05 CP: 1.00D+00 1.11D+00 1.01D+00 E= -1268.83987759190 Delta-E= -0.000021955894 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83987759190 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 8.34D-06 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.294D-01 0.571D-01 0.237D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.293D-01 0.571D-01 0.236D+00 0.677D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=5.83D-04 DE=-2.20D-05 OVMax= 1.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.11D+00 1.03D+00 8.77D-01 E= -1268.83987918545 Delta-E= -0.000001593555 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83987918545 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 8.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.146D-01-0.132D-01 0.846D-01 0.470D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.311D+00 0.689D+00 Coeff: 0.146D-01-0.131D-01 0.845D-01 0.469D+00 0.445D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=3.21D-04 DE=-1.59D-06 OVMax= 4.60D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.11D+00 1.06D+00 9.46D-01 8.30D-01 E= -1268.83988057840 Delta-E= -0.000001392948 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83988057840 IErMin= 6 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-02-0.195D-01 0.546D-02 0.155D+00 0.225D+00 0.628D+00 Coeff: 0.628D-02-0.195D-01 0.546D-02 0.155D+00 0.225D+00 0.628D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.29D-04 DE=-1.39D-06 OVMax= 4.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.11D+00 1.06D+00 9.85D-01 8.85D-01 CP: 1.01D+00 E= -1268.83988068257 Delta-E= -0.000000104170 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83988068257 IErMin= 7 ErrMin= 8.86D-06 ErrMax= 8.86D-06 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.927D-02-0.885D-02 0.114D-01 0.515D-01 0.329D+00 Coeff-Com: 0.624D+00 Coeff: 0.211D-02-0.927D-02-0.885D-02 0.114D-01 0.515D-01 0.329D+00 Coeff: 0.624D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=7.31D-05 DE=-1.04D-07 OVMax= 2.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.11D+00 1.07D+00 9.92D-01 9.10D-01 CP: 1.12D+00 1.15D+00 E= -1268.83988070993 Delta-E= -0.000000027363 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83988070993 IErMin= 8 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-05-0.109D-02-0.470D-02-0.287D-01-0.237D-01 0.995D-02 Coeff-Com: 0.343D+00 0.706D+00 Coeff: 0.995D-05-0.109D-02-0.470D-02-0.287D-01-0.237D-01 0.995D-02 Coeff: 0.343D+00 0.706D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.20D-05 DE=-2.74D-08 OVMax= 1.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.39D-01 CP: 1.21D+00 1.36D+00 1.08D+00 E= -1268.83988071916 Delta-E= -0.000000009231 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83988071916 IErMin= 9 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.174D-02-0.103D-03-0.185D-01-0.246D-01-0.768D-01 Coeff-Com: 0.356D-01 0.338D+00 0.745D+00 Coeff: -0.488D-03 0.174D-02-0.103D-03-0.185D-01-0.246D-01-0.768D-01 Coeff: 0.356D-01 0.338D+00 0.745D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=2.78D-05 DE=-9.23D-09 OVMax= 1.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.54D-01 CP: 1.25D+00 1.49D+00 1.25D+00 1.21D+00 E= -1268.83988072049 Delta-E= -0.000000001322 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83988072049 IErMin=10 ErrMin= 6.39D-07 ErrMax= 6.39D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.893D-03 0.632D-03-0.296D-02-0.595D-02-0.311D-01 Coeff-Com: -0.404D-01 0.233D-01 0.359D+00 0.697D+00 Coeff: -0.195D-03 0.893D-03 0.632D-03-0.296D-02-0.595D-02-0.311D-01 Coeff: -0.404D-01 0.233D-01 0.359D+00 0.697D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.09D-05 DE=-1.32D-09 OVMax= 4.50D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.55D-01 CP: 1.26D+00 1.54D+00 1.32D+00 1.29D+00 1.02D+00 E= -1268.83988072090 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83988072090 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-05 0.848D-04 0.335D-03 0.207D-02 0.143D-02 0.433D-03 Coeff-Com: -0.244D-01-0.539D-01-0.646D-02 0.345D+00 0.735D+00 Coeff: -0.191D-05 0.848D-04 0.335D-03 0.207D-02 0.143D-02 0.433D-03 Coeff: -0.244D-01-0.539D-01-0.646D-02 0.345D+00 0.735D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=6.30D-06 DE=-4.15D-10 OVMax= 1.49D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.57D-01 CP: 1.27D+00 1.55D+00 1.34D+00 1.39D+00 1.18D+00 CP: 8.84D-01 E= -1268.83988072011 Delta-E= 0.000000000794 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.83988072090 IErMin=12 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.756D-04 0.955D-04 0.160D-02 0.167D-02 0.492D-02 Coeff-Com: -0.874D-02-0.351D-01-0.561D-01 0.102D+00 0.393D+00 0.596D+00 Coeff: 0.257D-04-0.756D-04 0.955D-04 0.160D-02 0.167D-02 0.492D-02 Coeff: -0.874D-02-0.351D-01-0.561D-01 0.102D+00 0.393D+00 0.596D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=1.57D-06 DE= 7.94D-10 OVMax= 4.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.57D-01 CP: 1.27D+00 1.56D+00 1.35D+00 1.41D+00 1.23D+00 CP: 9.55D-01 1.00D+00 E= -1268.83988072037 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.83988072090 IErMin=13 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.722D-04-0.659D-04 0.152D-03 0.468D-03 0.238D-02 Coeff-Com: 0.347D-02 0.533D-03-0.233D-01-0.656D-01-0.612D-01 0.273D+00 Coeff-Com: 0.870D+00 Coeff: 0.156D-04-0.722D-04-0.659D-04 0.152D-03 0.468D-03 0.238D-02 Coeff: 0.347D-02 0.533D-03-0.233D-01-0.656D-01-0.612D-01 0.273D+00 Coeff: 0.870D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=8.40D-07 DE=-2.65D-10 OVMax= 2.43D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.00D+00 9.57D-01 CP: 1.27D+00 1.56D+00 1.35D+00 1.42D+00 1.26D+00 CP: 9.96D-01 1.24D+00 1.05D+00 E= -1268.83988072075 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1268.83988072090 IErMin=14 ErrMin= 6.53D-08 ErrMax= 6.53D-08 EMaxC= 1.00D-01 BMatC= 9.21D-13 BMatP= 3.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.125D-04-0.486D-04-0.364D-03-0.243D-03-0.310D-03 Coeff-Com: 0.398D-02 0.930D-02 0.345D-02-0.583D-01-0.123D+00-0.197D-01 Coeff-Com: 0.419D+00 0.767D+00 Coeff: 0.132D-05-0.125D-04-0.486D-04-0.364D-03-0.243D-03-0.310D-03 Coeff: 0.398D-02 0.930D-02 0.345D-02-0.583D-01-0.123D+00-0.197D-01 Coeff: 0.419D+00 0.767D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.56D-09 MaxDP=4.02D-07 DE=-3.73D-10 OVMax= 7.11D-07 SCF Done: E(UB+HF-LYP) = -1268.83988072 A.U. after 14 cycles Convg = 0.8557D-08 -V/T = 3.0314 S**2 = 0.7583 KE= 6.246257849359D+02 PE=-6.294757371097D+03 EE= 2.639210866564D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Leave Link 502 at Sun May 18 23:57:53 2008, MaxMem= 62914560 cpu: 1445.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.70485603D-01 **** Warning!!: The smallest beta delta epsilon is 0.47469172D-01 Leave Link 801 at Sun May 18 23:57:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun May 18 23:58:30 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/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 Sun May 18 23:58:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon May 19 00:43:57 2008, MaxMem= 62914560 cpu: 2711.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.648322D+03 2 0.255760D+01 0.359084D+03 3 0.103680D+03 0.118808D+03 0.428455D+03 Isotropic polarizability for W= 0.000000 478.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon May 19 01:30:37 2008, MaxMem= 62914560 cpu: 2790.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39511 -10.27181 -10.26343 -10.25337 -10.24453 Alpha occ. eigenvalues -- -10.23943 -3.60572 -3.60213 -3.58809 -3.58786 Alpha occ. eigenvalues -- -3.58163 -3.57321 -3.55291 -2.24630 -2.24483 Alpha occ. eigenvalues -- -2.24279 -2.24179 -2.24115 -2.23790 -2.22868 Alpha occ. eigenvalues -- -2.22759 -2.22644 -2.22627 -2.22459 -2.22416 Alpha occ. eigenvalues -- -2.22191 -2.21991 -2.21809 -2.21352 -2.21135 Alpha occ. eigenvalues -- -2.20962 -2.19356 -2.19012 -2.18953 -0.99130 Alpha occ. eigenvalues -- -0.84410 -0.80397 -0.67153 -0.66727 -0.56830 Alpha occ. eigenvalues -- -0.52162 -0.50586 -0.47045 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-- 0.08795 0.09466 0.09686 0.10020 0.10634 Beta virt. eigenvalues -- 0.10964 0.11128 0.11770 0.12452 0.12890 Beta virt. eigenvalues -- 0.13351 0.13853 0.14361 0.14438 0.15143 Beta virt. eigenvalues -- 0.16051 0.16378 0.16739 0.17691 0.18902 Beta virt. eigenvalues -- 0.19484 0.20153 0.21136 0.22463 0.23436 Beta virt. eigenvalues -- 0.23808 0.24293 0.24947 0.26252 0.28985 Beta virt. eigenvalues -- 0.29663 0.30416 0.32030 0.33410 0.34353 Beta virt. eigenvalues -- 0.35485 0.36002 0.36830 0.38165 0.39063 Beta virt. eigenvalues -- 0.40608 0.41530 0.42997 0.44074 0.45459 Beta virt. eigenvalues -- 0.48009 0.51256 0.53206 0.53531 0.54485 Beta virt. eigenvalues -- 0.54666 0.55882 0.57300 0.57912 0.59489 Beta virt. eigenvalues -- 0.60116 0.60784 0.61777 0.62471 0.63527 Beta virt. eigenvalues -- 0.64014 0.64489 0.65685 0.66106 0.67758 Beta virt. eigenvalues -- 0.68859 0.70178 0.70474 0.71705 0.72271 Beta virt. eigenvalues -- 0.72820 0.76204 0.76507 0.78055 0.79089 Beta virt. eigenvalues -- 0.80883 0.82023 0.83646 0.85060 0.85550 Beta virt. eigenvalues -- 0.87371 0.87911 0.90289 0.92020 0.95536 Beta virt. eigenvalues -- 0.97072 1.03159 1.03562 1.06483 1.08351 Beta virt. eigenvalues -- 1.09191 1.11248 1.12032 1.15060 1.18553 Beta virt. eigenvalues -- 1.23398 1.27650 1.39594 1.45136 1.54454 Beta virt. eigenvalues -- 1.69092 1.80378 1.82627 2.00022 2.22960 Beta virt. eigenvalues -- 2.96304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243707 0.459850 -0.071172 -0.020868 -0.184268 0.434856 2 C 0.459850 5.077736 0.519319 -0.052818 -0.021034 -0.048992 3 C -0.071172 0.519319 5.026375 0.512712 -0.067894 -0.033758 4 C -0.020868 -0.052818 0.512712 5.062892 0.453804 -0.044681 5 C -0.184268 -0.021034 -0.067894 0.453804 5.289086 0.410438 6 N 0.434856 -0.048992 -0.033758 -0.044681 0.410438 6.450716 7 H 0.003985 -0.026446 0.324234 -0.023912 0.004391 -0.000169 8 H 0.329661 -0.042553 0.004752 -0.000826 0.005206 -0.023993 9 H -0.017303 0.316035 -0.018562 0.003526 0.000669 0.003509 10 H 0.000670 0.003861 -0.024204 0.318455 -0.017673 0.003536 11 H 0.004113 -0.000704 0.005207 -0.034673 0.318987 -0.023933 12 Ag -0.006668 -0.001343 -0.003770 0.001625 -0.016482 0.086740 13 Ag -0.002328 0.001350 -0.000220 0.000457 -0.002732 0.003859 14 Ag 0.000345 -0.000115 -0.000111 -0.000249 0.000627 -0.005437 15 Ag -0.003103 0.000542 0.000368 0.000718 0.005579 0.005231 16 Ag 0.000035 0.000037 -0.000042 -0.000015 -0.000225 0.000365 17 Ag 0.000224 -0.000324 -0.000109 -0.000697 -0.013461 -0.001965 18 Ag -0.000488 0.000280 0.000496 0.003376 -0.018025 0.000579 7 8 9 10 11 12 1 C 0.003985 0.329661 -0.017303 0.000670 0.004113 -0.006668 2 C -0.026446 -0.042553 0.316035 0.003861 -0.000704 -0.001343 3 C 0.324234 0.004752 -0.018562 -0.024204 0.005207 -0.003770 4 C -0.023912 -0.000826 0.003526 0.318455 -0.034673 0.001625 5 C 0.004391 0.005206 0.000669 -0.017673 0.318987 -0.016482 6 N -0.000169 -0.023993 0.003509 0.003536 -0.023933 0.086740 7 H 0.482360 -0.000069 -0.001489 -0.001560 -0.000057 0.000773 8 H -0.000069 0.468652 0.001172 0.000002 -0.000088 0.011259 9 H -0.001489 0.001172 0.475483 -0.000086 0.000002 0.001821 10 H -0.001560 0.000002 -0.000086 0.460587 0.000680 -0.000137 11 H -0.000057 -0.000088 0.000002 0.000680 0.420964 0.003628 12 Ag 0.000773 0.011259 0.001821 -0.000137 0.003628 18.460371 13 Ag 0.000011 -0.003003 -0.000300 0.000024 0.000230 0.066666 14 Ag 0.000011 -0.000773 0.000013 0.000011 0.000263 0.089501 15 Ag -0.000087 0.000191 0.000126 -0.000011 -0.003473 0.052849 16 Ag 0.000005 -0.000025 -0.000001 0.000101 0.000000 0.010440 17 Ag -0.000072 0.000098 0.000010 0.002700 0.013009 0.020089 18 Ag 0.000111 0.000046 -0.000057 0.004562 0.014264 0.005058 13 14 15 16 17 18 1 C -0.002328 0.000345 -0.003103 0.000035 0.000224 -0.000488 2 C 0.001350 -0.000115 0.000542 0.000037 -0.000324 0.000280 3 C -0.000220 -0.000111 0.000368 -0.000042 -0.000109 0.000496 4 C 0.000457 -0.000249 0.000718 -0.000015 -0.000697 0.003376 5 C -0.002732 0.000627 0.005579 -0.000225 -0.013461 -0.018025 6 N 0.003859 -0.005437 0.005231 0.000365 -0.001965 0.000579 7 H 0.000011 0.000011 -0.000087 0.000005 -0.000072 0.000111 8 H -0.003003 -0.000773 0.000191 -0.000025 0.000098 0.000046 9 H -0.000300 0.000013 0.000126 -0.000001 0.000010 -0.000057 10 H 0.000024 0.000011 -0.000011 0.000101 0.002700 0.004562 11 H 0.000230 0.000263 -0.003473 0.000000 0.013009 0.014264 12 Ag 0.066666 0.089501 0.052849 0.010440 0.020089 0.005058 13 Ag 18.953277 0.070845 0.029947 0.001923 -0.003485 0.000133 14 Ag 0.070845 18.603326 0.111101 -0.002317 0.010830 0.000197 15 Ag 0.029947 0.111101 18.693430 0.115185 0.030395 0.014593 16 Ag 0.001923 -0.002317 0.115185 18.821793 0.104455 -0.001085 17 Ag -0.003485 0.010830 0.030395 0.104455 18.690430 0.229253 18 Ag 0.000133 0.000197 0.014593 -0.001085 0.229253 18.965473 Mulliken atomic charges: 1 1 C -0.171249 2 C -0.184681 3 C -0.173621 4 C -0.178827 5 C -0.146994 6 N -0.216901 7 H 0.237981 8 H 0.250291 9 H 0.235433 10 H 0.248482 11 H 0.281581 12 Ag 0.217579 13 Ag -0.116653 14 Ag 0.121933 15 Ag -0.053580 16 Ag -0.050629 17 Ag -0.081380 18 Ag -0.218764 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079042 2 C 0.050752 3 C 0.064360 4 C 0.069655 5 C 0.134587 6 N -0.216901 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.217579 13 Ag -0.116653 14 Ag 0.121933 15 Ag -0.053580 16 Ag -0.050629 17 Ag -0.081380 18 Ag -0.218764 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.007951 -0.001377 0.000040 -0.000007 0.000009 -0.001117 2 C -0.001377 0.000590 -0.000545 0.000032 0.000034 0.000123 3 C 0.000040 -0.000545 0.002687 0.000068 -0.000120 0.000064 4 C -0.000007 0.000032 0.000068 -0.001347 -0.000257 0.000128 5 C 0.000009 0.000034 -0.000120 -0.000257 0.009032 -0.000983 6 N -0.001117 0.000123 0.000064 0.000128 -0.000983 -0.004378 7 H -0.000006 -0.000010 -0.000006 -0.000023 0.000008 -0.000001 8 H -0.000976 0.000137 -0.000028 -0.000001 0.000029 0.000242 9 H -0.000046 0.000073 -0.000005 -0.000001 -0.000003 -0.000004 10 H -0.000004 -0.000007 0.000004 0.000064 -0.000113 0.000003 11 H 0.000000 -0.000013 0.000002 0.000049 -0.001079 0.000146 12 Ag -0.000080 -0.000026 0.000056 0.000152 -0.004350 0.004018 13 Ag -0.003457 0.000296 -0.000040 -0.000055 0.000735 0.000037 14 Ag 0.000485 -0.000056 0.000014 0.000025 -0.000373 0.000366 15 Ag -0.000245 0.000086 -0.000042 -0.000010 0.000251 -0.000486 16 Ag 0.000013 0.000001 -0.000007 -0.000012 0.000287 -0.000025 17 Ag 0.000082 -0.000014 -0.000012 0.000091 -0.000792 0.000149 18 Ag 0.000003 -0.000025 -0.000002 0.000070 -0.001382 0.000085 7 8 9 10 11 12 1 C -0.000006 -0.000976 -0.000046 -0.000004 0.000000 -0.000080 2 C -0.000010 0.000137 0.000073 -0.000007 -0.000013 -0.000026 3 C -0.000006 -0.000028 -0.000005 0.000004 0.000002 0.000056 4 C -0.000023 -0.000001 -0.000001 0.000064 0.000049 0.000152 5 C 0.000008 0.000029 -0.000003 -0.000113 -0.001079 -0.004350 6 N -0.000001 0.000242 -0.000004 0.000003 0.000146 0.004018 7 H -0.000101 0.000000 0.000000 0.000003 0.000000 -0.000001 8 H 0.000000 -0.000126 -0.000002 0.000000 -0.000001 -0.000257 9 H 0.000000 -0.000002 0.000004 0.000000 0.000000 -0.000023 10 H 0.000003 0.000000 0.000000 0.000023 0.000015 0.000030 11 H 0.000000 -0.000001 0.000000 0.000015 -0.000088 0.000632 12 Ag -0.000001 -0.000257 -0.000023 0.000030 0.000632 0.029219 13 Ag -0.000001 0.001339 0.000024 0.000001 -0.000060 -0.022750 14 Ag 0.000000 -0.000166 -0.000003 0.000000 0.000037 0.008086 15 Ag -0.000001 0.000083 0.000004 -0.000016 0.000000 0.024337 16 Ag 0.000000 -0.000001 0.000000 -0.000003 -0.000082 -0.006660 17 Ag -0.000001 -0.000019 -0.000001 -0.000028 0.000248 0.002573 18 Ag 0.000004 -0.000003 0.000000 0.000100 0.000591 0.002566 13 14 15 16 17 18 1 C -0.003457 0.000485 -0.000245 0.000013 0.000082 0.000003 2 C 0.000296 -0.000056 0.000086 0.000001 -0.000014 -0.000025 3 C -0.000040 0.000014 -0.000042 -0.000007 -0.000012 -0.000002 4 C -0.000055 0.000025 -0.000010 -0.000012 0.000091 0.000070 5 C 0.000735 -0.000373 0.000251 0.000287 -0.000792 -0.001382 6 N 0.000037 0.000366 -0.000486 -0.000025 0.000149 0.000085 7 H -0.000001 0.000000 -0.000001 0.000000 -0.000001 0.000004 8 H 0.001339 -0.000166 0.000083 -0.000001 -0.000019 -0.000003 9 H 0.000024 -0.000003 0.000004 0.000000 -0.000001 0.000000 10 H 0.000001 0.000000 -0.000016 -0.000003 -0.000028 0.000100 11 H -0.000060 0.000037 0.000000 -0.000082 0.000248 0.000591 12 Ag -0.022750 0.008086 0.024337 -0.006660 0.002573 0.002566 13 Ag 0.591872 -0.053693 -0.005042 0.000940 -0.001968 -0.000252 14 Ag -0.053693 0.070244 0.050281 -0.005724 0.002626 0.000298 15 Ag -0.005042 0.050281 0.036121 -0.019832 -0.006355 -0.000355 16 Ag 0.000940 -0.005724 -0.019832 0.292451 0.010937 -0.003542 17 Ag -0.001968 0.002626 -0.006355 0.010937 0.003968 -0.001330 18 Ag -0.000252 0.000298 -0.000355 -0.003542 -0.001330 0.026050 Mulliken atomic spin densities: 1 1 C 0.001267 2 C -0.000701 3 C 0.002128 4 C -0.001035 5 C 0.000934 6 N -0.001632 7 H -0.000136 8 H 0.000249 9 H 0.000016 10 H 0.000071 11 H 0.000397 12 Ag 0.037523 13 Ag 0.507926 14 Ag 0.072445 15 Ag 0.078779 16 Ag 0.268740 17 Ag 0.010154 18 Ag 0.022875 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.084981 2 C -0.083749 3 C 0.096690 4 C -0.141728 5 C 0.066405 6 N -0.304520 7 H 0.041255 8 H 0.071208 9 H 0.047516 10 H 0.080205 11 H 0.068825 12 Ag 0.312858 13 Ag -0.137000 14 Ag 0.153453 15 Ag -0.062439 16 Ag -0.134104 17 Ag 0.100862 18 Ag -0.260719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156189 2 C -0.036233 3 C 0.137945 4 C -0.061523 5 C 0.135230 6 N -0.304520 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.312858 13 Ag -0.137000 14 Ag 0.153453 15 Ag -0.062439 16 Ag -0.134104 17 Ag 0.100862 18 Ag -0.260719 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22169.9182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9008 Y= -2.2350 Z= 0.8763 Tot= 6.3704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -219.7307 YY= -182.2337 ZZ= -155.2883 XY= -16.9031 XZ= 3.2360 YZ= 7.9119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9798 YY= 3.5172 ZZ= 30.4626 XY= -16.9031 XZ= 3.2360 YZ= 7.9119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2448.4299 YYY= -141.9099 ZZZ= 1262.7422 XYY= -748.3156 XXY= -181.4339 XXZ= 481.9906 XZZ= -664.1917 YZZ= -59.9275 YYZ= 472.5208 XYZ= 43.0379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26460.8540 YYYY= -1968.7391 ZZZZ=-11296.6511 XXXY= -1813.1017 XXXZ= 5485.4536 YYYX= -805.5474 YYYZ= -507.6628 ZZZX= 5069.4783 ZZZY= -370.8453 XXYY= -4605.5794 XXZZ= -5997.4989 YYZZ= -2396.5128 XXYZ= 107.7471 YYXZ= 1852.9347 ZZXY= -340.2005 N-N= 1.762080838877D+03 E-N=-6.294757377075D+03 KE= 6.246257849359D+02 Exact polarizability: 648.322 2.558 359.084 103.680 118.808 428.455 Approx polarizability:1186.501 -45.381 676.736 192.221 233.782 745.312 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00207 2.32364 0.82913 0.77508 2 C(13) 0.00019 0.20941 0.07472 0.06985 3 C(13) 0.00030 0.34222 0.12211 0.11415 4 C(13) -0.00025 -0.28652 -0.10224 -0.09557 5 C(13) 0.00285 3.20047 1.14201 1.06756 6 N(14) -0.00364 -1.17723 -0.42007 -0.39268 7 H(1) -0.00003 -0.14796 -0.05279 -0.04935 8 H(1) 0.00005 0.21828 0.07789 0.07281 9 H(1) 0.00000 -0.00017 -0.00006 -0.00006 10 H(1) 0.00001 0.02245 0.00801 0.00749 11 H(1) -0.00006 -0.26076 -0.09305 -0.08698 12 Ag(107 0.00000 0.00008 0.00003 0.00003 13 Ag(107 0.00005 -0.00948 -0.00338 -0.00316 14 Ag(107 0.00000 -0.00046 -0.00017 -0.00015 15 Ag(107 0.00000 -0.00070 -0.00025 -0.00023 16 Ag(107 0.00003 -0.00504 -0.00180 -0.00168 17 Ag(107 0.00000 -0.00006 -0.00002 -0.00002 18 Ag(107 0.00000 -0.00020 -0.00007 -0.00007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000462 -0.001162 0.001624 2 Atom -0.000133 -0.000984 0.001118 3 Atom -0.001122 0.001533 -0.000411 4 Atom -0.000058 -0.001202 0.001261 5 Atom 0.001257 -0.000953 -0.000303 6 Atom 0.002461 -0.001309 -0.001152 7 Atom -0.000281 -0.000269 0.000550 8 Atom -0.000804 -0.001367 0.002171 9 Atom -0.000212 -0.000446 0.000658 10 Atom -0.000182 -0.000328 0.000510 11 Atom -0.000119 -0.000807 0.000926 12 Atom 0.011583 -0.010974 -0.000609 13 Atom -0.015588 0.002158 0.013430 14 Atom 0.004774 -0.012276 0.007502 15 Atom 0.004143 -0.008718 0.004575 16 Atom -0.008430 0.006817 0.001613 17 Atom -0.000213 0.004578 -0.004365 18 Atom -0.000284 -0.000445 0.000729 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001215 0.001837 -0.000875 2 Atom 0.000219 -0.000442 0.000676 3 Atom -0.000783 0.000083 -0.000415 4 Atom 0.000531 -0.000050 0.000700 5 Atom -0.002244 -0.001481 0.001109 6 Atom 0.001099 0.000612 -0.000303 7 Atom -0.000052 -0.000104 0.000141 8 Atom 0.000331 0.000174 -0.000095 9 Atom -0.000009 -0.000219 0.000024 10 Atom 0.000039 -0.000056 0.000262 11 Atom 0.000698 -0.000265 0.000677 12 Atom -0.005418 -0.008155 0.003688 13 Atom 0.002737 -0.001924 0.001886 14 Atom 0.001203 0.019048 0.001066 15 Atom -0.001583 0.003368 0.001096 16 Atom 0.000599 -0.003035 0.005297 17 Atom -0.006727 -0.002123 0.003253 18 Atom 0.002041 0.001760 0.001526 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -0.288 -0.103 -0.096 0.6940 0.6982 -0.1759 1 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 -0.5052 0.6462 0.5720 Bcc 0.0031 0.421 0.150 0.140 0.5130 -0.3081 0.8012 Baa -0.0013 -0.172 -0.062 -0.058 -0.2906 0.9058 -0.3084 2 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9274 0.3460 0.1422 Bcc 0.0014 0.188 0.067 0.063 -0.2355 0.2447 0.9406 Baa -0.0013 -0.179 -0.064 -0.060 0.9630 0.2675 0.0330 3 C(13) Bbb -0.0005 -0.066 -0.023 -0.022 -0.0809 0.1701 0.9821 Bcc 0.0018 0.245 0.087 0.082 -0.2571 0.9484 -0.1854 Baa -0.0016 -0.211 -0.075 -0.070 -0.3291 0.9153 -0.2321 4 C(13) Bbb 0.0001 0.016 0.006 0.005 0.9423 0.3023 -0.1440 Bcc 0.0015 0.195 0.069 0.065 0.0616 0.2661 0.9620 Baa -0.0024 -0.318 -0.113 -0.106 0.4891 0.8648 -0.1134 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.4295 -0.1257 0.8942 Bcc 0.0035 0.475 0.169 0.158 0.7591 -0.4861 -0.4330 Baa -0.0019 -0.073 -0.026 -0.024 -0.2759 0.7915 0.5453 6 N(14) Bbb -0.0009 -0.036 -0.013 -0.012 0.0320 -0.5594 0.8283 Bcc 0.0028 0.109 0.039 0.036 0.9607 0.2459 0.1290 Baa -0.0003 -0.175 -0.062 -0.058 0.7164 0.6972 -0.0269 7 H(1) Bbb -0.0003 -0.139 -0.050 -0.046 -0.6860 0.6968 -0.2096 Bcc 0.0006 0.314 0.112 0.105 -0.1273 0.1686 0.9774 Baa -0.0015 -0.815 -0.291 -0.272 -0.4247 0.9043 0.0432 8 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 0.9036 0.4263 -0.0415 Bcc 0.0022 1.165 0.416 0.389 0.0559 -0.0214 0.9982 Baa -0.0004 -0.238 -0.085 -0.079 0.0223 0.9996 -0.0176 9 H(1) Bbb -0.0003 -0.141 -0.050 -0.047 0.9726 -0.0176 0.2319 Bcc 0.0007 0.379 0.135 0.126 -0.2315 0.0223 0.9726 Baa -0.0004 -0.221 -0.079 -0.074 -0.2223 0.9344 -0.2784 10 H(1) Bbb -0.0002 -0.092 -0.033 -0.031 0.9734 0.2289 -0.0088 Bcc 0.0006 0.313 0.112 0.105 -0.0555 0.2730 0.9604 Baa -0.0015 -0.777 -0.277 -0.259 -0.4875 0.8241 -0.2884 11 H(1) Bbb 0.0003 0.159 0.057 0.053 0.8728 0.4684 -0.1368 Bcc 0.0012 0.619 0.221 0.206 -0.0223 0.3184 0.9477 Baa -0.0126 0.273 0.097 0.091 0.1513 0.9689 -0.1957 12 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.4747 0.1024 0.8742 Bcc 0.0172 -0.373 -0.133 -0.124 0.8671 -0.2252 -0.4444 Baa -0.0162 0.351 0.125 0.117 0.9852 -0.1548 0.0739 13 Ag(107 Bbb 0.0024 -0.051 -0.018 -0.017 0.1638 0.9768 -0.1378 Bcc 0.0138 -0.300 -0.107 -0.100 -0.0509 0.1479 0.9877 Baa -0.0130 0.282 0.101 0.094 0.7188 -0.2299 -0.6561 14 Ag(107 Bbb -0.0123 0.267 0.095 0.089 0.1402 0.9723 -0.1871 Bcc 0.0253 -0.549 -0.196 -0.183 0.6809 0.0425 0.7311 Baa -0.0091 0.197 0.070 0.066 0.1469 0.9824 -0.1150 15 Ag(107 Bbb 0.0013 -0.029 -0.010 -0.010 0.7110 -0.1857 -0.6782 Bcc 0.0077 -0.168 -0.060 -0.056 0.6876 -0.0178 0.7258 Baa -0.0096 0.207 0.074 0.069 0.9373 -0.1379 0.3201 16 Ag(107 Bbb -0.0006 0.014 0.005 0.005 -0.3432 -0.5260 0.7782 Bcc 0.0102 -0.221 -0.079 -0.074 -0.0611 0.8392 0.5403 Baa -0.0054 0.118 0.042 0.039 -0.0857 -0.3597 0.9291 17 Ag(107 Bbb -0.0049 0.107 0.038 0.036 0.8271 0.4942 0.2676 Bcc 0.0103 -0.225 -0.080 -0.075 -0.5554 0.7915 0.2552 Baa -0.0024 0.052 0.019 0.017 0.7179 -0.6931 -0.0655 18 Ag(107 Bbb -0.0012 0.025 0.009 0.008 -0.4039 -0.4913 0.7716 Bcc 0.0036 -0.078 -0.028 -0.026 0.5670 0.5275 0.6327 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 19 01:30:40 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.32154194D+00-8.79309677D-01 3.44756770D-01 Polarizability= 6.48322166D+02 2.55759867D+00 3.59084408D+02 1.03680393D+02 1.18808211D+02 4.28455125D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291183 0.000047644 -0.000233649 2 6 0.000060048 0.000020154 0.000321231 3 6 0.000143199 -0.000093424 -0.000470338 4 6 -0.000237438 -0.000028184 0.000512556 5 6 -0.000117184 -0.000146781 -0.000392882 6 7 -0.000263453 0.000097480 0.001110000 7 1 -0.000046836 0.000078183 0.000169786 8 1 0.000046173 0.000067294 -0.000167317 9 1 -0.000163363 -0.000023299 -0.000096575 10 1 0.000186187 0.000113766 -0.000218745 11 1 0.000122119 0.000076077 -0.000028992 12 47 0.000079198 -0.000252801 -0.001434099 13 47 0.000105845 0.000032098 0.000296004 14 47 -0.000089212 0.000066437 -0.000242333 15 47 -0.000116201 0.000151355 0.000424773 16 47 0.000082191 0.000260984 0.000123312 17 47 0.000068700 -0.000749110 -0.000234473 18 47 -0.000151157 0.000282128 0.000561739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434099 RMS 0.000338535 Leave Link 716 at Mon May 19 01:30:44 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Mon May 19 01:30:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.6483924331 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 19 01:30:48 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 224193 NTot= 224209 NSgBfM= 232 232 232 232. Leave Link 302 at Mon May 19 01:31:12 2008, MaxMem= 62914560 cpu: 22.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1765.2159459897 hartrees. Leave Link 303 at Mon May 19 01:31:14 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Mon May 19 01:31:16 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 224192 words used for storage of precomputed grid. IEnd= 1216090 IEndB= 1216090 NGot= 62914560 MDV= 62564327 LenX= 62564327 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84348983033 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84348983033 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 GapD= 0.036 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.16D-04 MaxDP=1.92D-02 OVMax= 8.22D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -1268.84374866851 Delta-E= -0.000258838180 Rises=F Damp=T DIIS: error= 5.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84374866851 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: -0.569D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.566D+00 0.157D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=4.36D-03 DE=-2.59D-04 OVMax= 3.92D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 2.21D+00 E= -1268.84424095826 Delta-E= -0.000492289752 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84424095826 IErMin= 3 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: -0.304D+00 0.759D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.303D+00 0.757D+00 0.545D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=8.53D-04 DE=-4.92D-04 OVMax= 2.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.93D-05 CP: 1.00D+00 2.07D+00 9.57D-01 E= -1268.84426643855 Delta-E= -0.000025480289 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84426643855 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 8.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.247D-01 0.108D+00 0.216D+00 0.700D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.247D-01 0.108D+00 0.216D+00 0.701D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=5.03D-04 DE=-2.55D-05 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 2.07D+00 9.76D-01 8.88D-01 E= -1268.84426784585 Delta-E= -0.000001407302 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84426784585 IErMin= 5 ErrMin= 9.92D-05 ErrMax= 9.92D-05 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 7.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01-0.206D-01 0.795D-01 0.478D+00 0.439D+00 Coeff: 0.235D-01-0.206D-01 0.795D-01 0.478D+00 0.439D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=3.10D-04 DE=-1.41D-06 OVMax= 4.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 2.06D+00 1.00D+00 9.53D-01 8.19D-01 E= -1268.84426924619 Delta-E= -0.000001400333 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84426924619 IErMin= 6 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01-0.400D-01 0.581D-02 0.151D+00 0.225D+00 0.633D+00 Coeff: 0.261D-01-0.400D-01 0.581D-02 0.151D+00 0.225D+00 0.633D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.28D-04 DE=-1.40D-06 OVMax= 5.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 2.06D+00 1.00D+00 9.84D-01 8.90D-01 CP: 1.08D+00 E= -1268.84426936107 Delta-E= -0.000000114880 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84426936107 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.227D-01-0.607D-02 0.149D-01 0.645D-01 0.359D+00 Coeff-Com: 0.576D+00 Coeff: 0.141D-01-0.227D-01-0.607D-02 0.149D-01 0.645D-01 0.359D+00 Coeff: 0.576D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=8.93D-05 DE=-1.15D-07 OVMax= 2.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 2.06D+00 1.01D+00 9.90D-01 9.24D-01 CP: 1.19D+00 1.19D+00 E= -1268.84426939803 Delta-E= -0.000000036964 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84426939803 IErMin= 8 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.306D-02-0.347D-02-0.357D-01-0.308D-01-0.153D-01 Coeff-Com: 0.320D+00 0.766D+00 Coeff: 0.190D-02-0.306D-02-0.347D-02-0.357D-01-0.308D-01-0.153D-01 Coeff: 0.320D+00 0.766D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=6.86D-05 DE=-3.70D-08 OVMax= 2.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 2.06D+00 1.01D+00 9.96D-01 9.68D-01 CP: 1.32D+00 1.46D+00 1.21D+00 E= -1268.84426941157 Delta-E= -0.000000013543 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84426941157 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.302D-02 0.417D-03-0.165D-01-0.243D-01-0.850D-01 Coeff-Com: 0.103D-01 0.297D+00 0.816D+00 Coeff: -0.181D-02 0.302D-02 0.417D-03-0.165D-01-0.243D-01-0.850D-01 Coeff: 0.103D-01 0.297D+00 0.816D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=3.14D-05 DE=-1.35D-08 OVMax= 1.65D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 2.06D+00 1.01D+00 1.00D+00 9.86D-01 CP: 1.38D+00 1.63D+00 1.40D+00 1.25D+00 E= -1268.84426941448 Delta-E= -0.000000002909 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84426941448 IErMin=10 ErrMin= 4.83D-07 ErrMax= 4.83D-07 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.208D-02 0.834D-03-0.340D-02-0.829D-02-0.413D-01 Coeff-Com: -0.512D-01 0.327D-01 0.447D+00 0.622D+00 Coeff: -0.122D-02 0.208D-02 0.834D-03-0.340D-02-0.829D-02-0.413D-01 Coeff: -0.512D-01 0.327D-01 0.447D+00 0.622D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.29D-05 DE=-2.91D-09 OVMax= 5.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 2.06D+00 1.01D+00 1.00D+00 9.90D-01 CP: 1.39D+00 1.68D+00 1.49D+00 1.38D+00 1.01D+00 E= -1268.84426941443 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84426941448 IErMin=11 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-04 0.104D-03 0.363D-03 0.273D-02 0.213D-02 0.319D-02 Coeff-Com: -0.305D-01-0.588D-01-0.195D-01 0.334D+00 0.766D+00 Coeff: -0.374D-04 0.104D-03 0.363D-03 0.273D-02 0.213D-02 0.319D-02 Coeff: -0.305D-01-0.588D-01-0.195D-01 0.334D+00 0.766D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=7.76D-06 DE= 4.87D-11 OVMax= 2.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 2.06D+00 1.01D+00 1.00D+00 9.92D-01 CP: 1.40D+00 1.71D+00 1.53D+00 1.49D+00 1.22D+00 CP: 9.83D-01 E= -1268.84426941447 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1268.84426941448 IErMin=12 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 9.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.195D-03 0.648D-04 0.152D-02 0.176D-02 0.561D-02 Coeff-Com: -0.733D-02-0.271D-01-0.622D-01 0.753D-01 0.314D+00 0.699D+00 Coeff: 0.125D-03-0.195D-03 0.648D-04 0.152D-02 0.176D-02 0.561D-02 Coeff: -0.733D-02-0.271D-01-0.622D-01 0.753D-01 0.314D+00 0.699D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=2.97D-06 DE=-3.96D-11 OVMax= 7.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 2.06D+00 1.01D+00 1.00D+00 9.93D-01 CP: 1.40D+00 1.71D+00 1.54D+00 1.52D+00 1.28D+00 CP: 1.05D+00 1.13D+00 E= -1268.84426941445 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1268.84426941448 IErMin=13 ErrMin= 6.39D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D-04-0.152D-03-0.671D-04 0.174D-03 0.555D-03 0.256D-02 Coeff-Com: 0.359D-02-0.859D-03-0.270D-01-0.501D-01-0.357D-01 0.384D+00 Coeff-Com: 0.723D+00 Coeff: 0.912D-04-0.152D-03-0.671D-04 0.174D-03 0.555D-03 0.256D-02 Coeff: 0.359D-02-0.859D-03-0.270D-01-0.501D-01-0.357D-01 0.384D+00 Coeff: 0.723D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.42D-06 DE= 2.23D-11 OVMax= 4.01D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 2.06D+00 1.01D+00 1.00D+00 9.93D-01 CP: 1.41D+00 1.72D+00 1.54D+00 1.53D+00 1.31D+00 CP: 1.09D+00 1.33D+00 9.22D-01 E= -1268.84426941368 Delta-E= 0.000000000774 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -1268.84426941448 IErMin=14 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 7.74D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.361D-04-0.396D-04-0.263D-03-0.129D-03-0.419D-04 Coeff-Com: 0.358D-02 0.585D-02-0.147D-03-0.442D-01-0.816D-01 0.458D-01 Coeff-Com: 0.358D+00 0.713D+00 Coeff: 0.220D-04-0.361D-04-0.396D-04-0.263D-03-0.129D-03-0.419D-04 Coeff: 0.358D-02 0.585D-02-0.147D-03-0.442D-01-0.816D-01 0.458D-01 Coeff: 0.358D+00 0.713D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=6.57D-07 DE= 7.74D-10 OVMax= 1.07D-06 SCF Done: E(UB+HF-LYP) = -1268.84426941 A.U. after 14 cycles Convg = 0.9115D-08 -V/T = 3.0314 S**2 = 0.7591 KE= 6.246114459710D+02 PE=-6.297954049733D+03 EE= 2.639282388359D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 Leave Link 502 at Mon May 19 01:55:33 2008, MaxMem= 62914560 cpu: 1451.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.66984887D-01 **** Warning!!: The smallest beta delta epsilon is 0.41220968D-01 Leave Link 801 at Mon May 19 01:55:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon May 19 01:56:09 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/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 Mon May 19 01:56:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/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= 62914450. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon May 19 02:41:32 2008, MaxMem= 62914560 cpu: 2711.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914450 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 7.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.686054D+03 2 0.119803D+02 0.364404D+03 3 0.125479D+03 0.126027D+03 0.443038D+03 Isotropic polarizability for W= 0.000000 497.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon May 19 03:28:31 2008, MaxMem= 62914560 cpu: 2809.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40278 -10.27685 -10.26945 -10.25377 -10.24627 Alpha occ. eigenvalues -- -10.24211 -3.62704 -3.62677 -3.61131 -3.61055 Alpha occ. eigenvalues -- -3.60453 -3.59199 -3.57247 -2.26910 -2.26625 Alpha occ. eigenvalues -- -2.26573 -2.26471 -2.26396 -2.26265 -2.25126 Alpha occ. eigenvalues -- -2.25100 -2.24978 -2.24863 -2.24798 -2.24660 Alpha occ. eigenvalues -- -2.24477 -2.24272 -2.24106 -2.23251 -2.23004 Alpha occ. eigenvalues -- -2.22824 -2.21313 -2.20987 -2.20930 -0.99723 Alpha occ. eigenvalues -- -0.84622 -0.80828 -0.67563 -0.66997 -0.57174 Alpha occ. eigenvalues -- -0.52534 -0.50858 -0.47453 -0.45813 -0.44428 Alpha occ. eigenvalues -- -0.40720 -0.39432 -0.39076 -0.37848 -0.37123 Alpha occ. eigenvalues -- -0.37048 -0.36613 -0.36204 -0.35547 -0.35507 Alpha occ. eigenvalues -- -0.35401 -0.34994 -0.34706 -0.34473 -0.34265 Alpha occ. eigenvalues -- -0.33894 -0.33751 -0.33590 -0.33428 -0.33320 Alpha occ. eigenvalues -- -0.33173 -0.33030 -0.32851 -0.32713 -0.32307 Alpha occ. eigenvalues -- -0.32225 -0.32006 -0.31884 -0.31726 -0.31420 Alpha occ. eigenvalues -- -0.31276 -0.30988 -0.30557 -0.29695 -0.29675 Alpha occ. eigenvalues -- -0.29519 -0.29111 -0.28896 -0.28549 -0.26458 Alpha occ. eigenvalues -- -0.23366 -0.18063 -0.16915 Alpha virt. eigenvalues -- -0.10216 -0.08044 -0.07809 -0.06937 -0.05741 Alpha virt. eigenvalues -- -0.05588 -0.03986 -0.02396 -0.01968 -0.01482 Alpha virt. eigenvalues -- -0.00799 -0.00121 0.00437 0.00787 0.01574 Alpha virt. eigenvalues -- 0.02016 0.02698 0.03389 0.03832 0.04012 Alpha virt. eigenvalues -- 0.04577 0.04944 0.05062 0.05396 0.06564 Alpha virt. eigenvalues -- 0.07217 0.07450 0.07900 0.08634 0.08881 Alpha virt. eigenvalues -- 0.09291 0.09642 0.10530 0.10907 0.11393 Alpha virt. eigenvalues -- 0.11806 0.12282 0.12685 0.12981 0.13911 Alpha virt. eigenvalues -- 0.14496 0.15621 0.16159 0.16426 0.18165 Alpha virt. eigenvalues -- 0.18658 0.19689 0.20219 0.22042 0.22737 Alpha virt. eigenvalues -- 0.23022 0.23924 0.24774 0.27253 0.28541 Alpha virt. eigenvalues -- 0.29721 0.30399 0.32059 0.33490 0.34881 Alpha virt. eigenvalues -- 0.35285 0.36740 0.37443 0.38112 0.40035 Alpha virt. eigenvalues -- 0.40949 0.42473 0.43527 0.44213 0.47294 Alpha virt. eigenvalues -- 0.48795 0.50875 0.51096 0.52437 0.53372 Alpha virt. eigenvalues -- 0.53983 0.55074 0.56267 0.57322 0.58057 Alpha virt. eigenvalues -- 0.59000 0.60242 0.61583 0.61742 0.61997 Alpha virt. eigenvalues -- 0.62671 0.63688 0.64241 0.65565 0.67678 Alpha virt. eigenvalues -- 0.68135 0.68908 0.69818 0.70165 0.70741 Alpha virt. eigenvalues -- 0.73468 0.74309 0.75899 0.77245 0.78693 Alpha virt. eigenvalues -- 0.79906 0.81508 0.82864 0.83233 0.85149 Alpha virt. eigenvalues -- 0.85390 0.88113 0.89835 0.93149 0.94894 Alpha virt. eigenvalues -- 1.01202 1.03365 1.04380 1.07918 1.08802 Alpha virt. eigenvalues -- 1.10084 1.10815 1.14916 1.18427 1.21983 Alpha virt. eigenvalues -- 1.26927 1.38993 1.43795 1.52809 1.68140 Alpha virt. eigenvalues -- 1.78266 1.80363 1.97445 2.20723 2.94267 Beta occ. eigenvalues -- -14.40285 -10.27681 -10.26938 -10.25375 -10.24627 Beta occ. eigenvalues -- -10.24211 -3.62666 -3.62639 -3.61054 -3.61048 Beta occ. eigenvalues -- -3.60410 -3.59187 -3.57241 -2.26862 -2.26569 Beta occ. eigenvalues -- -2.26514 -2.26427 -2.26389 -2.26257 -2.25112 Beta occ. eigenvalues -- -2.25068 -2.24915 -2.24860 -2.24751 -2.24668 Beta occ. eigenvalues -- -2.24453 -2.24246 -2.24083 -2.23229 -2.22988 Beta occ. eigenvalues -- -2.22822 -2.21307 -2.20985 -2.20927 -0.99727 Beta occ. eigenvalues -- -0.84622 -0.80822 -0.67560 -0.66993 -0.57168 Beta occ. eigenvalues -- -0.52532 -0.50854 -0.47445 -0.45815 -0.44426 Beta occ. eigenvalues -- -0.40717 -0.39403 -0.38875 -0.37674 -0.37067 Beta occ. eigenvalues -- -0.36879 -0.36496 -0.36086 -0.35454 -0.35428 Beta occ. eigenvalues -- -0.35295 -0.34942 -0.34633 -0.34414 -0.34218 Beta occ. eigenvalues -- -0.33809 -0.33646 -0.33408 -0.33301 -0.33169 Beta occ. eigenvalues -- -0.32992 -0.32890 -0.32712 -0.32648 -0.32224 Beta occ. eigenvalues -- -0.32150 -0.31965 -0.31791 -0.31640 -0.31392 Beta occ. eigenvalues -- -0.31258 -0.30907 -0.30549 -0.29667 -0.29653 Beta occ. eigenvalues -- -0.29432 -0.29094 -0.28867 -0.28506 -0.25862 Beta occ. eigenvalues -- -0.22675 -0.17429 Beta virt. eigenvalues -- -0.13307 -0.09890 -0.07914 -0.07396 -0.06313 Beta virt. eigenvalues -- -0.05631 -0.05423 -0.03657 -0.01973 -0.01407 Beta virt. eigenvalues -- -0.01317 -0.00580 -0.00018 0.00673 0.00903 Beta virt. eigenvalues -- 0.01656 0.02236 0.02771 0.03480 0.03881 Beta virt. eigenvalues -- 0.04107 0.04740 0.05010 0.05112 0.05475 Beta virt. eigenvalues -- 0.06711 0.07353 0.07631 0.08034 0.08665 Beta virt. eigenvalues -- 0.08917 0.09358 0.09767 0.10694 0.11110 Beta virt. eigenvalues -- 0.11575 0.11968 0.12454 0.12740 0.13097 Beta virt. eigenvalues -- 0.14147 0.14598 0.15672 0.16213 0.16808 Beta virt. eigenvalues -- 0.18273 0.18726 0.19867 0.20452 0.22297 Beta virt. eigenvalues -- 0.22824 0.23112 0.23946 0.24847 0.27409 Beta virt. eigenvalues -- 0.28607 0.29756 0.30532 0.32153 0.33523 Beta virt. eigenvalues -- 0.34912 0.35299 0.36744 0.37465 0.38151 Beta virt. eigenvalues -- 0.40034 0.40966 0.42528 0.43539 0.44300 Beta virt. eigenvalues -- 0.47324 0.49130 0.51146 0.51389 0.52690 Beta virt. eigenvalues -- 0.53524 0.54230 0.55414 0.56436 0.57523 Beta virt. eigenvalues -- 0.58281 0.59231 0.60405 0.61719 0.62007 Beta virt. eigenvalues -- 0.62112 0.62887 0.63901 0.64412 0.65785 Beta virt. eigenvalues -- 0.67792 0.68384 0.69046 0.69988 0.70372 Beta virt. eigenvalues -- 0.70906 0.73898 0.74518 0.76095 0.77388 Beta virt. eigenvalues -- 0.78822 0.80131 0.81641 0.82976 0.83430 Beta virt. eigenvalues -- 0.85409 0.85620 0.88243 0.89993 0.93301 Beta virt. eigenvalues -- 0.95104 1.01394 1.03447 1.04578 1.07939 Beta virt. eigenvalues -- 1.08828 1.10176 1.10846 1.14911 1.18423 Beta virt. eigenvalues -- 1.22058 1.26936 1.38995 1.43946 1.52949 Beta virt. eigenvalues -- 1.68161 1.78418 1.80437 1.97539 2.20816 Beta virt. eigenvalues -- 2.94307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242413 0.465259 -0.070033 -0.022169 -0.181855 0.430022 2 C 0.465259 5.059712 0.519135 -0.050629 -0.022275 -0.048273 3 C -0.070033 0.519135 5.006819 0.514763 -0.067067 -0.033157 4 C -0.022169 -0.050629 0.514763 5.047296 0.457512 -0.044550 5 C -0.181855 -0.022275 -0.067067 0.457512 5.285981 0.408045 6 N 0.430022 -0.048273 -0.033157 -0.044550 0.408045 6.455611 7 H 0.004008 -0.026264 0.327995 -0.024068 0.004366 -0.000156 8 H 0.328791 -0.040172 0.004802 -0.000705 0.004771 -0.025028 9 H -0.019299 0.318292 -0.017155 0.003550 0.000692 0.003460 10 H 0.000683 0.003904 -0.021872 0.320204 -0.020164 0.003520 11 H 0.003904 -0.000639 0.005191 -0.033856 0.320194 -0.024891 12 Ag -0.006859 -0.001133 -0.003914 0.001173 -0.015814 0.098958 13 Ag -0.001311 0.001110 -0.000181 0.000446 -0.002797 0.003598 14 Ag 0.000286 -0.000095 -0.000116 -0.000222 0.000753 -0.005278 15 Ag -0.003327 0.000491 0.000376 0.000870 0.005662 0.004737 16 Ag 0.000043 0.000030 -0.000034 -0.000034 -0.000299 0.000324 17 Ag 0.000216 -0.000308 -0.000132 -0.000475 -0.012121 -0.002139 18 Ag -0.000474 0.000289 0.000344 0.003988 -0.017077 0.000462 7 8 9 10 11 12 1 C 0.004008 0.328791 -0.019299 0.000683 0.003904 -0.006859 2 C -0.026264 -0.040172 0.318292 0.003904 -0.000639 -0.001133 3 C 0.327995 0.004802 -0.017155 -0.021872 0.005191 -0.003914 4 C -0.024068 -0.000705 0.003550 0.320204 -0.033856 0.001173 5 C 0.004366 0.004771 0.000692 -0.020164 0.320194 -0.015814 6 N -0.000156 -0.025028 0.003460 0.003520 -0.024891 0.098958 7 H 0.461413 -0.000066 -0.001653 -0.001766 -0.000055 0.000723 8 H -0.000066 0.475649 0.001006 0.000002 -0.000099 0.011176 9 H -0.001653 0.001006 0.465375 -0.000084 0.000002 0.001673 10 H -0.001766 0.000002 -0.000084 0.456370 0.000538 -0.000239 11 H -0.000055 -0.000099 0.000002 0.000538 0.431538 0.003536 12 Ag 0.000723 0.011176 0.001673 -0.000239 0.003536 18.460434 13 Ag 0.000009 -0.003632 -0.000268 0.000018 0.000312 0.063061 14 Ag 0.000010 -0.000811 0.000017 0.000011 0.000205 0.078640 15 Ag -0.000087 0.000376 0.000123 0.000038 -0.003809 0.049964 16 Ag 0.000005 -0.000025 -0.000001 0.000094 0.000034 0.012014 17 Ag -0.000089 0.000090 0.000007 0.002240 0.012291 0.018382 18 Ag 0.000068 0.000053 -0.000056 0.003962 0.013513 0.002951 13 14 15 16 17 18 1 C -0.001311 0.000286 -0.003327 0.000043 0.000216 -0.000474 2 C 0.001110 -0.000095 0.000491 0.000030 -0.000308 0.000289 3 C -0.000181 -0.000116 0.000376 -0.000034 -0.000132 0.000344 4 C 0.000446 -0.000222 0.000870 -0.000034 -0.000475 0.003988 5 C -0.002797 0.000753 0.005662 -0.000299 -0.012121 -0.017077 6 N 0.003598 -0.005278 0.004737 0.000324 -0.002139 0.000462 7 H 0.000009 0.000010 -0.000087 0.000005 -0.000089 0.000068 8 H -0.003632 -0.000811 0.000376 -0.000025 0.000090 0.000053 9 H -0.000268 0.000017 0.000123 -0.000001 0.000007 -0.000056 10 H 0.000018 0.000011 0.000038 0.000094 0.002240 0.003962 11 H 0.000312 0.000205 -0.003809 0.000034 0.012291 0.013513 12 Ag 0.063061 0.078640 0.049964 0.012014 0.018382 0.002951 13 Ag 18.975954 0.074582 0.035106 0.001874 -0.003219 0.000143 14 Ag 0.074582 18.653145 0.116958 -0.001024 0.011187 -0.000184 15 Ag 0.035106 0.116958 18.705051 0.119797 0.024388 0.011831 16 Ag 0.001874 -0.001024 0.119797 18.841281 0.087860 -0.003863 17 Ag -0.003219 0.011187 0.024388 0.087860 18.678470 0.228322 18 Ag 0.000143 -0.000184 0.011831 -0.003863 0.228322 18.943560 Mulliken atomic charges: 1 1 C -0.170301 2 C -0.178434 3 C -0.165764 4 C -0.173094 5 C -0.148508 6 N -0.225265 7 H 0.255607 8 H 0.243822 9 H 0.244318 10 H 0.252542 11 H 0.272091 12 Ag 0.225275 13 Ag -0.144804 14 Ag 0.071937 15 Ag -0.068546 16 Ag -0.058076 17 Ag -0.044970 18 Ag -0.187830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073521 2 C 0.065884 3 C 0.089843 4 C 0.079448 5 C 0.123583 6 N -0.225265 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.225275 13 Ag -0.144804 14 Ag 0.071937 15 Ag -0.068546 16 Ag -0.058076 17 Ag -0.044970 18 Ag -0.187830 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005632 -0.001020 0.000023 -0.000008 -0.000022 -0.000758 2 C -0.001020 0.000407 -0.000298 0.000042 -0.000008 0.000085 3 C 0.000023 -0.000298 0.001525 0.000086 -0.000019 0.000045 4 C -0.000008 0.000042 0.000086 -0.000892 -0.000307 0.000125 5 C -0.000022 -0.000008 -0.000019 -0.000307 0.008713 -0.000836 6 N -0.000758 0.000085 0.000045 0.000125 -0.000836 -0.004016 7 H -0.000006 -0.000008 -0.000003 -0.000024 0.000009 0.000000 8 H -0.000535 0.000051 -0.000018 0.000000 0.000027 0.000185 9 H -0.000017 0.000048 -0.000005 -0.000002 -0.000002 -0.000004 10 H -0.000004 -0.000007 -0.000004 0.000050 -0.000104 0.000003 11 H -0.000001 -0.000010 -0.000001 0.000049 -0.001059 0.000135 12 Ag -0.000044 0.000002 0.000034 0.000123 -0.004022 0.003245 13 Ag -0.002520 0.000172 -0.000021 -0.000035 0.000535 0.000027 14 Ag 0.000370 -0.000033 0.000009 0.000015 -0.000317 0.000245 15 Ag -0.000262 0.000082 -0.000043 0.000007 0.000471 -0.000361 16 Ag 0.000015 -0.000003 -0.000003 -0.000013 0.000204 -0.000008 17 Ag 0.000106 -0.000019 -0.000011 0.000067 -0.000918 0.000137 18 Ag -0.000003 -0.000022 0.000007 0.000070 -0.001770 0.000095 7 8 9 10 11 12 1 C -0.000006 -0.000535 -0.000017 -0.000004 -0.000001 -0.000044 2 C -0.000008 0.000051 0.000048 -0.000007 -0.000010 0.000002 3 C -0.000003 -0.000018 -0.000005 -0.000004 -0.000001 0.000034 4 C -0.000024 0.000000 -0.000002 0.000050 0.000049 0.000123 5 C 0.000009 0.000027 -0.000002 -0.000104 -0.001059 -0.004022 6 N 0.000000 0.000185 -0.000004 0.000003 0.000135 0.003245 7 H -0.000049 0.000000 0.000000 0.000003 0.000000 -0.000002 8 H 0.000000 -0.000211 -0.000005 0.000000 -0.000001 -0.000234 9 H 0.000000 -0.000005 -0.000001 0.000000 0.000000 -0.000017 10 H 0.000003 0.000000 0.000000 0.000009 0.000013 0.000026 11 H 0.000000 -0.000001 0.000000 0.000013 -0.000160 0.000584 12 Ag -0.000002 -0.000234 -0.000017 0.000026 0.000584 0.028873 13 Ag 0.000000 0.000906 0.000014 0.000003 -0.000027 -0.022094 14 Ag 0.000000 -0.000114 -0.000002 0.000000 0.000032 0.010126 15 Ag -0.000002 0.000071 0.000003 -0.000022 -0.000029 0.017797 16 Ag 0.000000 -0.000002 0.000000 0.000000 -0.000068 -0.006468 17 Ag -0.000001 -0.000020 -0.000001 -0.000027 0.000256 0.003584 18 Ag 0.000004 -0.000003 0.000000 0.000115 0.000707 0.003044 13 14 15 16 17 18 1 C -0.002520 0.000370 -0.000262 0.000015 0.000106 -0.000003 2 C 0.000172 -0.000033 0.000082 -0.000003 -0.000019 -0.000022 3 C -0.000021 0.000009 -0.000043 -0.000003 -0.000011 0.000007 4 C -0.000035 0.000015 0.000007 -0.000013 0.000067 0.000070 5 C 0.000535 -0.000317 0.000471 0.000204 -0.000918 -0.001770 6 N 0.000027 0.000245 -0.000361 -0.000008 0.000137 0.000095 7 H 0.000000 0.000000 -0.000002 0.000000 -0.000001 0.000004 8 H 0.000906 -0.000114 0.000071 -0.000002 -0.000020 -0.000003 9 H 0.000014 -0.000002 0.000003 0.000000 -0.000001 0.000000 10 H 0.000003 0.000000 -0.000022 0.000000 -0.000027 0.000115 11 H -0.000027 0.000032 -0.000029 -0.000068 0.000256 0.000707 12 Ag -0.022094 0.010126 0.017797 -0.006468 0.003584 0.003044 13 Ag 0.574441 -0.053480 -0.003148 0.000804 -0.001967 -0.000159 14 Ag -0.053480 0.081476 0.045478 -0.007391 0.003341 0.000495 15 Ag -0.003148 0.045478 0.013581 -0.018146 -0.005183 -0.000396 16 Ag 0.000804 -0.007391 -0.018146 0.325367 0.006237 -0.005029 17 Ag -0.001967 0.003341 -0.005183 0.006237 -0.002693 0.000303 18 Ag -0.000159 0.000495 -0.000396 -0.005029 0.000303 0.045210 Mulliken atomic spin densities: 1 1 C 0.000946 2 C -0.000540 3 C 0.001302 4 C -0.000646 5 C 0.000575 6 N -0.001656 7 H -0.000078 8 H 0.000096 9 H 0.000009 10 H 0.000055 11 H 0.000419 12 Ag 0.034557 13 Ag 0.493452 14 Ag 0.080251 15 Ag 0.049899 16 Ag 0.295496 17 Ag 0.003193 18 Ag 0.042670 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.093761 2 C -0.076927 3 C 0.103932 4 C -0.138727 5 C 0.062450 6 N -0.318848 7 H 0.060233 8 H 0.068497 9 H 0.058163 10 H 0.084307 11 H 0.049613 12 Ag 0.331139 13 Ag -0.193674 14 Ag 0.122448 15 Ag -0.130546 16 Ag -0.087421 17 Ag 0.049674 18 Ag -0.138072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162258 2 C -0.018764 3 C 0.164165 4 C -0.054421 5 C 0.112063 6 N -0.318848 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.331139 13 Ag -0.193674 14 Ag 0.122448 15 Ag -0.130546 16 Ag -0.087421 17 Ag 0.049674 18 Ag -0.138072 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22178.0017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8083 Y= -1.0637 Z= 5.0501 Tot= 7.0537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.7348 YY= -179.6103 ZZ= -176.7802 XY= -9.8323 XZ= 15.8891 YZ= 7.4428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3597 YY= 9.7648 ZZ= 12.5949 XY= -9.8323 XZ= 15.8891 YZ= 7.4428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2385.1837 YYY= -126.3971 ZZZ= 1414.3749 XYY= -729.1014 XXY= -134.6960 XXZ= 555.9179 XZZ= -726.3737 YZZ= -47.4694 YYZ= 483.1428 XYZ= 40.3962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-25982.9590 YYYY= -1915.6315 ZZZZ=-12251.7456 XXXY= -1486.5921 XXXZ= 5949.3700 YYYX= -705.9008 YYYZ= -509.2732 ZZZX= 5482.2036 ZZZY= -438.9361 XXYY= -4473.6909 XXZZ= -6358.2730 YYZZ= -2441.2739 XXYZ= 92.7971 YYXZ= 1900.7198 ZZXY= -278.8997 N-N= 1.765215945990D+03 E-N=-6.297954039262D+03 KE= 6.246114459710D+02 Exact polarizability: 686.054 11.980 364.404 125.479 126.027 443.038 Approx polarizability:1306.093 -8.715 702.964 266.593 267.183 801.049 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00149 1.67345 0.59713 0.55820 2 C(13) 0.00019 0.21492 0.07669 0.07169 3 C(13) 0.00019 0.21560 0.07693 0.07192 4 C(13) -0.00019 -0.21864 -0.07802 -0.07293 5 C(13) 0.00307 3.44966 1.23093 1.15068 6 N(14) -0.00336 -1.08709 -0.38790 -0.36262 7 H(1) -0.00002 -0.08725 -0.03113 -0.02910 8 H(1) 0.00007 0.29953 0.10688 0.09991 9 H(1) 0.00000 -0.00816 -0.00291 -0.00272 10 H(1) 0.00000 0.00618 0.00221 0.00206 11 H(1) -0.00005 -0.23816 -0.08498 -0.07944 12 Ag(107 0.00000 0.00003 0.00001 0.00001 13 Ag(107 0.00005 -0.00879 -0.00314 -0.00293 14 Ag(107 0.00000 -0.00058 -0.00021 -0.00019 15 Ag(107 0.00000 -0.00024 -0.00009 -0.00008 16 Ag(107 0.00003 -0.00556 -0.00198 -0.00185 17 Ag(107 0.00000 0.00010 0.00003 0.00003 18 Ag(107 0.00000 -0.00050 -0.00018 -0.00017 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000358 -0.001116 0.001474 2 Atom -0.000125 -0.000887 0.001012 3 Atom -0.000754 0.000822 -0.000068 4 Atom -0.000130 -0.000897 0.001027 5 Atom 0.001600 -0.001572 -0.000029 6 Atom 0.002379 -0.000795 -0.001584 7 Atom -0.000212 -0.000259 0.000471 8 Atom -0.000682 -0.001265 0.001946 9 Atom -0.000188 -0.000415 0.000603 10 Atom -0.000144 -0.000352 0.000496 11 Atom 0.000148 -0.000897 0.000749 12 Atom 0.010420 -0.010469 0.000049 13 Atom -0.015365 0.003004 0.012361 14 Atom 0.003320 -0.010842 0.007522 15 Atom 0.004521 -0.008508 0.003986 16 Atom -0.007329 0.006239 0.001090 17 Atom -0.000390 0.004250 -0.003861 18 Atom -0.000766 -0.000218 0.000983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000841 0.001467 -0.000576 2 Atom 0.000207 -0.000362 0.000479 3 Atom -0.000390 -0.000010 -0.000240 4 Atom 0.000409 -0.000094 0.000671 5 Atom -0.001462 -0.001907 0.000886 6 Atom 0.000807 0.000538 -0.000202 7 Atom -0.000029 -0.000109 0.000119 8 Atom 0.000255 0.000145 -0.000126 9 Atom -0.000004 -0.000207 0.000015 10 Atom 0.000063 -0.000109 0.000227 11 Atom 0.000831 -0.000426 0.000593 12 Atom -0.005199 -0.008813 0.003686 13 Atom 0.002683 -0.000945 0.001372 14 Atom 0.001637 0.017500 0.001428 15 Atom -0.001784 0.004698 0.001023 16 Atom 0.000059 -0.003545 0.004796 17 Atom -0.006070 -0.001797 0.003782 18 Atom 0.002640 0.002114 0.002209 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.229 -0.082 -0.077 0.6399 0.7519 -0.1589 1 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.5866 0.6114 0.5311 Bcc 0.0025 0.338 0.121 0.113 0.4964 -0.2466 0.8323 Baa -0.0011 -0.146 -0.052 -0.049 -0.2952 0.9193 -0.2604 2 C(13) Bbb -0.0001 -0.015 -0.005 -0.005 0.9274 0.3413 0.1533 Bcc 0.0012 0.161 0.057 0.054 -0.2298 0.1962 0.9533 Baa -0.0009 -0.114 -0.041 -0.038 0.9675 0.2380 0.0851 3 C(13) Bbb -0.0001 -0.015 -0.005 -0.005 -0.1331 0.1935 0.9720 Bcc 0.0010 0.130 0.046 0.043 -0.2148 0.9518 -0.2189 Baa -0.0013 -0.169 -0.060 -0.057 -0.3463 0.8963 -0.2770 4 C(13) Bbb 0.0000 0.003 0.001 0.001 0.9378 0.3228 -0.1278 Bcc 0.0012 0.166 0.059 0.055 0.0251 0.3040 0.9523 Baa -0.0022 -0.290 -0.103 -0.097 0.3081 0.9442 -0.1167 5 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 0.5265 -0.0670 0.8475 Bcc 0.0034 0.462 0.165 0.154 0.7924 -0.3226 -0.5178 Baa -0.0018 -0.068 -0.024 -0.023 -0.1864 0.3450 0.9199 6 N(14) Bbb -0.0009 -0.033 -0.012 -0.011 -0.1649 0.9121 -0.3754 Bcc 0.0026 0.101 0.036 0.034 0.9685 0.2217 0.1132 Baa -0.0003 -0.149 -0.053 -0.050 0.2150 0.9689 -0.1228 7 H(1) Bbb -0.0002 -0.121 -0.043 -0.040 0.9643 -0.1906 0.1839 Bcc 0.0005 0.271 0.097 0.090 -0.1547 0.1579 0.9753 Baa -0.0014 -0.731 -0.261 -0.244 -0.3570 0.9327 0.0509 8 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 0.9327 0.3589 -0.0354 Bcc 0.0020 1.045 0.373 0.349 0.0513 -0.0349 0.9981 Baa -0.0004 -0.222 -0.079 -0.074 0.0057 0.9999 -0.0140 9 H(1) Bbb -0.0002 -0.127 -0.045 -0.042 0.9711 -0.0022 0.2385 Bcc 0.0007 0.349 0.124 0.116 -0.2384 0.0150 0.9710 Baa -0.0004 -0.232 -0.083 -0.078 -0.2949 0.9199 -0.2584 10 H(1) Bbb -0.0001 -0.069 -0.025 -0.023 0.9469 0.3176 0.0502 Bcc 0.0006 0.301 0.107 0.100 -0.1282 0.2299 0.9647 Baa -0.0016 -0.844 -0.301 -0.282 -0.4718 0.8301 -0.2972 11 H(1) Bbb 0.0006 0.315 0.112 0.105 0.8208 0.5366 0.1957 Bcc 0.0010 0.529 0.189 0.177 -0.3219 0.1516 0.9346 Baa -0.0120 0.260 0.093 0.087 0.1521 0.9707 -0.1858 12 Ag(107 Bbb -0.0049 0.107 0.038 0.036 0.5168 0.0822 0.8522 Bcc 0.0169 -0.367 -0.131 -0.123 0.8425 -0.2257 -0.4891 Baa -0.0158 0.343 0.122 0.114 0.9888 -0.1441 0.0402 13 Ag(107 Bbb 0.0032 -0.070 -0.025 -0.023 0.1482 0.9801 -0.1319 Bcc 0.0126 -0.273 -0.097 -0.091 -0.0204 0.1364 0.9904 Baa -0.0123 0.266 0.095 0.089 0.7399 -0.2094 -0.6393 14 Ag(107 Bbb -0.0109 0.237 0.085 0.079 0.1159 0.9758 -0.1855 Bcc 0.0232 -0.503 -0.179 -0.168 0.6627 0.0632 0.7462 Baa -0.0090 0.195 0.070 0.065 0.1778 0.9739 -0.1412 15 Ag(107 Bbb 0.0000 0.000 0.000 0.000 -0.6583 0.2244 0.7185 Bcc 0.0090 -0.195 -0.070 -0.065 0.7315 -0.0348 0.6810 Baa -0.0088 0.192 0.068 0.064 0.9132 -0.1267 0.3872 16 Ag(107 Bbb -0.0005 0.010 0.004 0.003 -0.3919 -0.5329 0.7499 Bcc 0.0093 -0.202 -0.072 -0.067 -0.1113 0.8366 0.5364 Baa -0.0055 0.120 0.043 0.040 -0.3172 -0.5065 0.8018 17 Ag(107 Bbb -0.0042 0.090 0.032 0.030 0.7858 0.3330 0.5212 Bcc 0.0097 -0.210 -0.075 -0.070 -0.5310 0.7954 0.2924 Baa -0.0031 0.068 0.024 0.023 0.7567 -0.6527 -0.0381 18 Ag(107 Bbb -0.0015 0.033 0.012 0.011 -0.3939 -0.5016 0.7702 Bcc 0.0047 -0.102 -0.036 -0.034 0.5218 0.5678 0.6367 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 19 03:28:35 2008, MaxMem= 62914560 cpu: 3.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.89174142D+00-4.18487845D-01 1.98687123D+00 Polarizability= 6.86054248D+02 1.19802922D+01 3.64404021D+02 1.25479315D+02 1.26027289D+02 4.43037898D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313821 -0.000054405 0.000236633 2 6 -0.000064314 -0.000035201 -0.000329831 3 6 -0.000148738 0.000080714 0.000496648 4 6 0.000251915 0.000022176 -0.000527140 5 6 0.000118413 0.000155526 0.000426240 6 7 0.000277786 -0.000097927 -0.001155120 7 1 0.000039588 -0.000084300 -0.000124958 8 1 -0.000048869 -0.000059828 0.000147094 9 1 0.000146489 0.000016703 0.000100403 10 1 -0.000176600 -0.000119448 0.000238538 11 1 -0.000118296 -0.000086370 0.000022795 12 47 -0.000095973 0.000258442 0.001455511 13 47 -0.000141564 0.000006672 -0.000353720 14 47 0.000139157 -0.000064396 0.000151208 15 47 0.000029423 -0.000107597 -0.000472740 16 47 -0.000027704 -0.000224081 -0.000083827 17 47 -0.000031278 0.000604831 0.000154408 18 47 0.000164385 -0.000211508 -0.000382143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455511 RMS 0.000334060 Leave Link 716 at Mon May 19 03:28:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 9.08D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 6.87D-01 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 3.20D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 6.40D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.151871D+05 K= 2 block: 1 2 1 -0.660889D+04 2 0.287076D+03 -0.903951D+03 K= 3 block: 1 2 3 1 -0.994082D+04 2 -0.249269D+04 -0.140288D+04 3 -0.576038D+04 -0.191094D+04 -0.385844D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 43 EMax= 1.09D+00 Leave Link 106 at Mon May 19 03:28:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-2.11692594D+00-6.52339259D-01 1.15888677D+00 Polarizability= 6.64288717D+02 6.73287394D+00 3.61241528D+02 1.13093511D+02 1.21687002D+02 4.33732866D+02 HyperPolar =-1.51870781D+04-6.60888680D+03 2.87075774D+02 -9.03951038D+02-9.94082063D+03-2.49269293D+03 -1.40287633D+03-5.76037786D+03-1.91094433D+03 -3.85843567D+03 Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 0.0001 1.5312 3.1476 5.8323 Low frequencies --- 7.5255 10.4028 16.1533 Diagonal vibrational polarizability: 49.4501919 204.6224937 91.7169514 Diagonal vibrational hyperpolarizability: -6517.3928305 -13132.9487612 -6677.5467799 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 -- 6.7992 10.3039 16.0607 Red. masses -- 26.2760 33.6156 23.1689 Frc consts -- 0.0007 0.0021 0.0035 IR Inten -- 0.3538 0.1407 0.2243 Raman Activ -- 16.7509 7.9419 16.6213 Depolar (P) -- 0.6349 0.7404 0.5074 Depolar (U) -- 0.7767 0.8508 0.6732 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.24 0.05 -0.12 0.17 -0.04 -0.05 0.13 -0.11 2 6 0.08 -0.31 0.06 -0.19 0.23 -0.06 -0.20 0.18 -0.14 3 6 0.06 -0.29 0.08 -0.21 0.23 -0.03 -0.26 0.17 -0.05 4 6 0.03 -0.20 0.09 -0.16 0.16 0.02 -0.18 0.12 0.07 5 6 0.03 -0.13 0.07 -0.09 0.09 0.04 -0.04 0.08 0.09 6 7 0.06 -0.15 0.06 -0.07 0.10 0.01 0.02 0.09 0.00 7 1 0.06 -0.35 0.09 -0.27 0.28 -0.05 -0.37 0.20 -0.07 8 1 0.10 -0.25 0.04 -0.10 0.17 -0.07 0.00 0.14 -0.18 9 1 0.11 -0.39 0.06 -0.23 0.29 -0.11 -0.25 0.21 -0.24 10 1 0.01 -0.18 0.10 -0.17 0.15 0.05 -0.23 0.11 0.14 11 1 0.01 -0.05 0.08 -0.05 0.03 0.09 0.02 0.04 0.18 12 47 0.06 -0.05 0.04 0.02 0.01 0.04 0.18 0.07 0.03 13 47 0.07 0.27 0.02 0.05 0.19 -0.01 0.02 -0.09 0.20 14 47 0.01 0.02 0.01 -0.03 -0.23 0.09 0.00 0.13 -0.03 15 47 0.02 -0.15 0.00 0.00 -0.14 0.06 0.08 -0.02 -0.15 16 47 0.02 -0.04 0.11 0.18 0.17 -0.24 0.03 -0.05 0.00 17 47 -0.07 0.02 -0.06 -0.04 -0.03 -0.01 -0.06 -0.08 0.00 18 47 -0.16 0.10 -0.18 -0.08 -0.09 0.08 -0.16 -0.06 -0.04 4 5 6 A A A Frequencies -- 20.4621 24.6189 28.8864 Red. masses -- 77.5509 46.6872 18.9504 Frc consts -- 0.0191 0.0167 0.0093 IR Inten -- 0.0892 0.1642 0.2288 Raman Activ -- 6.7544 2.2331 1.8862 Depolar (P) -- 0.6467 0.6605 0.6613 Depolar (U) -- 0.7855 0.7956 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 0.12 -0.04 -0.05 0.07 0.06 0.00 -0.06 2 6 -0.05 0.09 0.13 -0.06 0.11 0.04 0.10 -0.25 -0.01 3 6 0.01 0.01 0.11 -0.09 0.25 -0.03 0.09 -0.33 0.06 4 6 0.02 -0.06 0.07 -0.10 0.23 -0.08 0.05 -0.16 0.08 5 6 -0.05 -0.05 0.06 -0.09 0.06 -0.05 0.02 0.08 0.03 6 7 -0.11 0.03 0.09 -0.06 -0.07 0.03 0.02 0.15 -0.03 7 1 0.06 0.01 0.11 -0.10 0.38 -0.06 0.12 -0.52 0.10 8 1 -0.17 0.16 0.14 -0.02 -0.17 0.13 0.06 0.06 -0.11 9 1 -0.06 0.15 0.16 -0.04 0.12 0.08 0.13 -0.37 -0.03 10 1 0.07 -0.12 0.05 -0.13 0.33 -0.14 0.05 -0.22 0.14 11 1 -0.05 -0.09 0.03 -0.10 0.04 -0.08 -0.01 0.21 0.05 12 47 -0.16 0.05 0.08 -0.07 -0.16 0.04 0.02 0.28 -0.06 13 47 0.02 -0.10 -0.12 -0.01 -0.09 -0.03 -0.01 -0.09 -0.02 14 47 0.16 0.24 0.09 0.08 0.36 -0.05 0.00 -0.03 0.01 15 47 -0.03 0.07 0.31 -0.07 -0.34 0.13 -0.03 -0.12 0.05 16 47 0.06 -0.11 -0.29 0.11 0.11 -0.01 0.04 0.05 -0.02 17 47 0.32 -0.23 0.15 -0.16 0.05 -0.09 -0.11 -0.06 0.07 18 47 -0.31 0.05 -0.29 0.18 0.00 0.00 0.05 0.02 -0.03 7 8 9 A A A Frequencies -- 29.4437 33.3712 38.7833 Red. masses -- 17.7805 6.5717 5.2569 Frc consts -- 0.0091 0.0043 0.0047 IR Inten -- 0.0398 0.6007 0.5301 Raman Activ -- 2.5229 9.3948 2.1033 Depolar (P) -- 0.6181 0.4263 0.6839 Depolar (U) -- 0.7640 0.5978 0.8123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.03 0.17 -0.06 0.10 -0.02 0.21 0.00 2 6 -0.05 0.15 -0.02 0.25 -0.02 0.11 0.03 0.24 0.00 3 6 0.06 -0.08 0.04 0.24 0.13 0.00 0.15 0.03 0.01 4 6 0.13 -0.24 0.08 0.15 0.23 -0.11 0.22 -0.19 0.01 5 6 0.10 -0.16 0.06 0.07 0.19 -0.11 0.16 -0.19 0.00 6 7 0.00 0.06 0.01 0.08 0.05 -0.01 0.04 0.00 0.00 7 1 0.08 -0.14 0.05 0.30 0.16 0.00 0.19 0.04 0.01 8 1 -0.15 0.40 -0.08 0.18 -0.17 0.18 -0.12 0.36 0.00 9 1 -0.11 0.29 -0.05 0.33 -0.11 0.19 -0.03 0.41 0.00 10 1 0.20 -0.42 0.12 0.14 0.34 -0.20 0.31 -0.34 0.00 11 1 0.15 -0.27 0.09 0.01 0.26 -0.18 0.20 -0.33 0.00 12 47 -0.01 0.09 0.00 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 13 47 0.00 -0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 14 47 0.02 0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 15 47 -0.02 -0.07 0.06 0.00 -0.02 -0.01 0.01 -0.01 -0.03 16 47 -0.01 -0.04 0.05 0.00 0.00 0.01 0.01 0.03 0.01 17 47 0.10 0.15 -0.23 -0.02 -0.01 0.00 -0.05 -0.03 0.06 18 47 -0.10 -0.09 0.09 -0.10 -0.05 0.05 -0.02 0.02 -0.01 10 11 12 A A A Frequencies -- 57.4219 59.3836 78.5348 Red. masses -- 38.8242 74.8988 53.5508 Frc consts -- 0.0754 0.1556 0.1946 IR Inten -- 1.2039 0.0939 0.7666 Raman Activ -- 0.7874 37.6969 3.1441 Depolar (P) -- 0.7414 0.3092 0.7329 Depolar (U) -- 0.8515 0.4723 0.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.26 0.09 0.05 0.08 -0.09 0.01 -0.11 2 6 -0.04 0.01 0.27 0.03 0.09 0.07 0.02 -0.01 -0.09 3 6 -0.02 0.02 0.24 0.01 0.07 0.10 0.09 -0.05 -0.16 4 6 -0.05 0.04 0.19 0.06 0.01 0.16 0.05 -0.06 -0.24 5 6 -0.10 0.05 0.19 0.12 -0.03 0.17 -0.06 -0.04 -0.25 6 7 -0.12 0.05 0.21 0.14 -0.01 0.13 -0.13 -0.01 -0.18 7 1 0.02 0.01 0.25 -0.04 0.10 0.09 0.17 -0.06 -0.14 8 1 -0.11 0.02 0.29 0.10 0.06 0.06 -0.15 0.04 -0.07 9 1 -0.02 0.00 0.30 -0.01 0.14 0.02 0.04 0.00 -0.02 10 1 -0.04 0.04 0.17 0.05 -0.01 0.18 0.10 -0.08 -0.29 11 1 -0.12 0.07 0.15 0.15 -0.07 0.21 -0.10 -0.05 -0.31 12 47 -0.16 0.06 0.18 0.23 -0.04 0.12 -0.26 0.00 -0.17 13 47 0.04 -0.04 -0.21 0.39 -0.07 -0.04 0.03 0.07 0.34 14 47 0.07 0.01 0.21 0.21 -0.06 -0.04 0.22 -0.06 -0.07 15 47 0.16 0.11 -0.20 -0.22 0.16 0.17 0.04 0.21 0.18 16 47 0.09 -0.03 0.04 -0.37 -0.06 -0.23 0.14 0.02 0.08 17 47 -0.19 -0.04 -0.12 -0.31 0.05 -0.09 -0.18 -0.07 -0.12 18 47 0.04 -0.10 -0.07 0.01 0.00 0.01 0.02 -0.17 -0.11 13 14 15 A A A Frequencies -- 85.6942 93.6983 105.2988 Red. masses -- 77.3693 71.0593 5.8834 Frc consts -- 0.3348 0.3676 0.0384 IR Inten -- 0.1077 0.3690 0.8434 Raman Activ -- 26.2969 33.4731 4.3618 Depolar (P) -- 0.6010 0.7070 0.7496 Depolar (U) -- 0.7508 0.8283 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.10 0.05 0.00 -0.18 -0.12 0.22 -0.04 2 6 0.05 0.01 -0.12 0.05 -0.01 -0.18 0.02 -0.06 0.03 3 6 -0.01 0.03 -0.06 0.05 -0.03 -0.17 0.10 -0.22 0.05 4 6 0.04 0.01 0.02 0.06 -0.04 -0.15 0.02 -0.04 0.00 5 6 0.14 -0.02 0.04 0.07 -0.03 -0.15 -0.12 0.24 -0.07 6 7 0.20 -0.04 -0.02 0.07 -0.01 -0.16 -0.17 0.33 -0.08 7 1 -0.10 0.06 -0.08 0.05 -0.04 -0.17 0.22 -0.47 0.11 8 1 0.20 -0.05 -0.14 0.06 0.02 -0.19 -0.17 0.33 -0.06 9 1 0.01 0.02 -0.19 0.04 0.01 -0.19 0.07 -0.16 0.06 10 1 0.00 0.03 0.07 0.07 -0.06 -0.14 0.06 -0.13 0.01 11 1 0.18 -0.03 0.10 0.07 -0.03 -0.15 -0.18 0.35 -0.11 12 47 0.37 -0.07 0.03 0.12 -0.06 -0.08 0.02 -0.07 0.02 13 47 -0.19 -0.01 -0.23 -0.27 0.04 -0.05 0.02 0.00 0.00 14 47 -0.26 0.05 0.02 0.00 0.03 0.16 -0.01 0.01 0.00 15 47 -0.09 0.26 0.31 0.25 0.06 0.18 0.00 0.00 0.00 16 47 0.17 0.16 0.20 0.13 -0.42 -0.23 0.00 0.00 0.00 17 47 -0.08 -0.12 -0.11 -0.26 0.13 -0.02 0.00 0.00 0.00 18 47 0.01 -0.26 -0.18 0.00 0.23 0.17 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 116.8284 131.6969 139.7511 Red. masses -- 40.7224 16.6274 6.0378 Frc consts -- 0.3275 0.1699 0.0695 IR Inten -- 0.9098 1.0848 0.2609 Raman Activ -- 25.5560 25.2540 0.5955 Depolar (P) -- 0.1988 0.1383 0.7307 Depolar (U) -- 0.3316 0.2431 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.26 -0.09 -0.09 -0.13 0.22 0.06 -0.19 2 6 0.04 -0.05 -0.27 0.01 -0.02 -0.13 0.03 -0.04 -0.22 3 6 0.03 -0.07 -0.23 0.08 0.00 -0.24 -0.09 -0.06 -0.05 4 6 0.04 -0.03 -0.19 0.05 -0.06 -0.32 -0.02 0.02 0.13 5 6 0.07 0.02 -0.19 -0.05 -0.13 -0.31 0.18 0.12 0.13 6 7 0.09 0.03 -0.21 -0.12 -0.14 -0.20 0.28 0.13 -0.02 7 1 0.01 -0.11 -0.23 0.15 0.07 -0.24 -0.23 -0.13 -0.05 8 1 0.09 0.02 -0.30 -0.13 -0.11 -0.07 0.31 0.08 -0.32 9 1 0.04 -0.07 -0.29 0.04 0.03 -0.04 -0.02 -0.10 -0.36 10 1 0.02 -0.05 -0.15 0.10 -0.05 -0.40 -0.11 0.02 0.28 11 1 0.08 0.04 -0.17 -0.08 -0.18 -0.39 0.23 0.18 0.25 12 47 0.07 -0.05 -0.04 -0.02 0.03 -0.02 -0.08 -0.04 0.00 13 47 -0.19 0.03 -0.01 0.20 -0.03 0.01 0.04 0.00 0.00 14 47 0.25 0.02 0.32 -0.16 0.06 0.17 -0.03 0.01 0.02 15 47 0.06 -0.07 -0.06 -0.02 0.00 -0.01 -0.01 0.01 0.00 16 47 -0.26 0.18 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 17 47 0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 47 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 156.9917 181.0760 202.1974 Red. masses -- 85.9203 100.8890 21.8539 Frc consts -- 1.2477 1.9490 0.5264 IR Inten -- 0.2967 5.5945 4.1800 Raman Activ -- 389.1164 94.2659 22.1899 Depolar (P) -- 0.2282 0.5417 0.6559 Depolar (U) -- 0.3717 0.7027 0.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.09 0.02 -0.02 -0.07 0.00 -0.06 -0.25 2 6 -0.01 0.02 0.09 0.02 -0.01 -0.07 0.02 -0.05 -0.27 3 6 -0.04 0.01 0.13 0.02 -0.01 -0.08 0.05 -0.05 -0.30 4 6 -0.03 0.03 0.16 0.02 0.00 -0.07 0.06 -0.04 -0.28 5 6 0.01 0.05 0.15 0.02 -0.01 -0.07 0.05 -0.04 -0.27 6 7 0.04 0.05 0.10 0.02 -0.01 -0.05 0.01 -0.04 -0.19 7 1 -0.06 0.00 0.13 0.01 0.00 -0.08 0.05 -0.05 -0.30 8 1 0.04 0.04 0.08 0.02 -0.02 -0.07 0.02 -0.05 -0.28 9 1 -0.02 0.00 0.06 0.02 -0.01 -0.07 0.03 -0.04 -0.24 10 1 -0.04 0.03 0.18 0.01 -0.01 -0.07 0.05 -0.04 -0.27 11 1 0.02 0.06 0.18 0.02 -0.02 -0.08 0.03 -0.06 -0.30 12 47 -0.09 0.00 -0.06 0.02 0.01 0.06 -0.03 0.07 0.34 13 47 0.11 -0.02 0.00 -0.03 0.01 0.00 -0.05 0.01 -0.01 14 47 -0.26 0.02 -0.15 0.10 -0.01 0.04 0.03 -0.03 -0.15 15 47 0.57 -0.10 0.21 -0.33 0.02 -0.16 0.05 -0.01 0.02 16 47 -0.29 0.08 -0.08 0.23 -0.23 -0.05 -0.01 0.01 0.00 17 47 -0.04 0.26 0.17 -0.02 0.57 0.41 0.00 -0.01 -0.01 18 47 0.01 -0.26 -0.18 0.01 -0.36 -0.25 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 399.4371 439.9462 648.8098 Red. masses -- 2.6195 3.7080 7.0694 Frc consts -- 0.2462 0.4228 1.7533 IR Inten -- 0.2960 0.9144 5.6096 Raman Activ -- 1.6281 0.4858 5.0222 Depolar (P) -- 0.2813 0.4634 0.7079 Depolar (U) -- 0.4391 0.6333 0.8290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.17 -0.04 0.03 -0.07 0.02 -0.20 -0.08 0.04 2 6 0.07 -0.17 0.04 0.07 -0.16 0.04 -0.23 -0.11 -0.02 3 6 0.00 -0.01 0.00 -0.10 0.24 -0.05 0.05 -0.07 -0.38 4 6 -0.08 0.18 -0.04 0.06 -0.14 0.03 0.24 0.10 0.01 5 6 0.07 -0.17 0.04 0.04 -0.10 0.02 0.19 0.10 0.06 6 7 0.00 -0.01 0.00 -0.11 0.26 -0.06 -0.05 0.06 0.37 7 1 0.01 -0.02 0.01 -0.26 0.58 -0.14 0.05 -0.06 -0.38 8 1 -0.20 0.47 -0.11 0.07 -0.17 0.04 0.00 -0.05 -0.23 9 1 0.16 -0.35 0.08 0.15 -0.34 0.08 -0.12 0.02 0.31 10 1 -0.17 0.39 -0.09 0.13 -0.30 0.07 0.04 0.09 0.31 11 1 0.19 -0.44 0.10 0.09 -0.21 0.05 0.07 -0.01 -0.22 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 -- 666.1091 733.5625 786.2544 Red. masses -- 6.4109 1.7306 1.6714 Frc consts -- 1.6760 0.5487 0.6088 IR Inten -- 0.0621 37.0299 34.9145 Raman Activ -- 14.8041 0.9217 1.2622 Depolar (P) -- 0.5694 0.4566 0.5253 Depolar (U) -- 0.7256 0.6269 0.6888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.13 -0.24 -0.03 0.07 -0.02 0.05 -0.10 0.02 2 6 0.25 0.06 -0.23 0.05 -0.12 0.03 -0.01 0.02 0.00 3 6 0.14 0.06 0.01 -0.02 0.04 -0.01 0.05 -0.11 0.03 4 6 0.19 0.14 0.25 0.05 -0.11 0.03 -0.01 0.02 -0.01 5 6 -0.23 -0.05 0.22 -0.04 0.08 -0.02 0.04 -0.09 0.02 6 7 -0.13 -0.06 -0.01 0.05 -0.10 0.02 -0.05 0.11 -0.03 7 1 -0.24 -0.12 -0.01 -0.22 0.49 -0.11 -0.15 0.33 -0.08 8 1 -0.23 -0.14 -0.16 -0.22 0.49 -0.12 -0.06 0.13 -0.03 9 1 0.31 0.12 -0.05 -0.08 0.19 -0.04 -0.25 0.58 -0.13 10 1 0.30 0.15 0.08 -0.07 0.16 -0.04 -0.24 0.54 -0.12 11 1 -0.28 -0.10 0.12 -0.20 0.45 -0.10 -0.04 0.10 -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 -- 921.5468 987.5677 1017.2575 Red. masses -- 1.2428 1.3385 6.9725 Frc consts -- 0.6218 0.7691 4.2511 IR Inten -- 1.4068 1.2376 6.5792 Raman Activ -- 7.3087 2.5387 65.3169 Depolar (P) -- 0.3022 0.7158 0.3818 Depolar (U) -- 0.4642 0.8344 0.5526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.02 0.04 -0.10 0.02 0.17 0.10 0.10 2 6 -0.03 0.06 -0.02 -0.02 0.05 -0.01 0.30 0.09 -0.16 3 6 0.01 -0.01 0.00 -0.03 0.07 -0.02 0.02 -0.04 -0.20 4 6 0.03 -0.07 0.02 0.00 -0.01 0.00 -0.25 -0.15 -0.19 5 6 0.02 -0.05 0.01 0.03 -0.07 0.02 -0.19 -0.06 0.09 6 7 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.06 0.37 7 1 -0.04 0.08 -0.02 0.20 -0.44 0.10 0.02 -0.05 -0.23 8 1 0.18 -0.42 0.10 -0.25 0.57 -0.14 0.14 0.10 0.19 9 1 0.20 -0.46 0.11 0.12 -0.27 0.06 0.30 0.09 -0.24 10 1 -0.23 0.53 -0.12 -0.02 0.05 -0.02 -0.24 -0.17 -0.25 11 1 -0.15 0.34 -0.08 -0.19 0.43 -0.10 -0.20 -0.05 0.14 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 -- 1032.5904 1056.2966 1056.6766 Red. masses -- 1.4280 5.0895 1.3573 Frc consts -- 0.8971 3.3458 0.8929 IR Inten -- 0.8724 8.7971 0.3954 Raman Activ -- 5.3830 8.1671 0.7880 Depolar (P) -- 0.1647 0.4740 0.5018 Depolar (U) -- 0.2827 0.6431 0.6682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.16 -0.11 -0.19 0.00 -0.01 0.00 2 6 0.04 -0.09 0.02 0.08 0.00 -0.08 -0.03 0.06 -0.02 3 6 -0.02 0.04 -0.01 -0.04 0.07 0.34 0.04 -0.10 0.03 4 6 -0.03 0.06 -0.01 -0.05 -0.05 -0.10 -0.04 0.09 -0.03 5 6 0.05 -0.11 0.03 0.19 0.05 -0.16 0.02 -0.05 0.01 6 7 0.00 0.01 0.00 -0.03 0.05 0.26 0.00 0.00 0.01 7 1 0.11 -0.25 0.06 0.01 0.03 0.38 -0.24 0.56 -0.12 8 1 0.16 -0.36 0.09 0.03 -0.12 -0.43 -0.04 0.10 -0.04 9 1 -0.19 0.42 -0.10 -0.02 -0.01 -0.26 0.15 -0.34 0.07 10 1 0.12 -0.27 0.06 0.05 0.00 -0.29 0.22 -0.50 0.11 11 1 -0.25 0.58 -0.13 0.13 -0.05 -0.36 -0.13 0.30 -0.08 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 -- 1085.9863 1093.2016 1199.5144 Red. masses -- 1.9011 1.8551 1.0837 Frc consts -- 1.3210 1.3062 0.9187 IR Inten -- 20.2848 1.4609 3.7001 Raman Activ -- 7.8381 6.2517 32.3639 Depolar (P) -- 0.4543 0.6186 0.5028 Depolar (U) -- 0.6248 0.7644 0.6692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 -0.07 -0.05 -0.10 0.00 0.00 0.00 2 6 0.13 0.06 0.01 -0.05 -0.01 0.07 -0.01 -0.01 -0.03 3 6 -0.01 -0.02 -0.05 0.09 0.04 -0.01 0.05 0.02 0.00 4 6 -0.11 -0.04 0.03 -0.08 -0.05 -0.06 -0.02 0.00 0.03 5 6 0.14 0.05 -0.02 -0.06 0.00 0.10 0.00 0.00 0.00 6 7 -0.01 -0.02 -0.06 0.09 0.04 -0.01 -0.02 -0.01 0.00 7 1 -0.09 -0.05 -0.07 0.54 0.23 0.01 0.61 0.27 0.03 8 1 -0.26 -0.07 0.19 0.11 -0.04 -0.35 -0.07 -0.01 0.09 9 1 0.28 0.22 0.41 0.06 0.14 0.43 -0.16 -0.18 -0.46 10 1 -0.42 -0.07 0.51 0.00 -0.05 -0.22 -0.27 -0.02 0.43 11 1 0.19 0.10 0.07 0.06 0.12 0.40 -0.04 -0.04 -0.08 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 -- 1253.5951 1313.6075 1401.5605 Red. masses -- 1.2409 8.9675 1.2012 Frc consts -- 1.1490 9.1171 1.3902 IR Inten -- 4.0662 0.2228 4.7749 Raman Activ -- 200.9744 13.2837 17.2417 Depolar (P) -- 0.4278 0.4090 0.3827 Depolar (U) -- 0.5992 0.5805 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 -0.25 -0.04 0.29 -0.03 0.00 0.05 2 6 0.01 -0.01 -0.04 -0.08 -0.09 -0.24 0.01 0.01 0.04 3 6 0.00 0.00 -0.01 0.24 0.11 0.01 0.07 0.03 0.00 4 6 0.00 -0.01 -0.04 -0.14 -0.01 0.22 0.02 0.00 -0.03 5 6 0.06 0.04 0.06 -0.17 -0.15 -0.31 -0.01 -0.01 -0.04 6 7 0.00 0.00 -0.02 0.39 0.18 0.03 -0.05 -0.02 -0.01 7 1 0.01 0.00 -0.01 -0.41 -0.18 -0.03 -0.33 -0.15 -0.02 8 1 -0.37 -0.06 0.42 -0.15 -0.02 0.17 0.35 0.05 -0.45 9 1 -0.11 -0.14 -0.38 0.02 0.02 0.05 -0.11 -0.11 -0.29 10 1 0.23 0.01 -0.39 0.03 0.00 -0.06 -0.16 -0.02 0.24 11 1 0.24 0.20 0.43 -0.10 -0.08 -0.17 0.23 0.21 0.49 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 -- 1476.9017 1511.0337 1612.7391 Red. masses -- 2.0471 1.7897 5.2815 Frc consts -- 2.6309 2.4075 8.0935 IR Inten -- 39.6470 4.0895 0.3928 Raman Activ -- 114.3726 7.2800 30.7595 Depolar (P) -- 0.3189 0.1868 0.6033 Depolar (U) -- 0.4836 0.3148 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.10 0.10 0.03 -0.07 0.15 0.05 -0.07 2 6 0.01 -0.03 -0.14 -0.08 -0.05 -0.09 -0.18 -0.10 -0.09 3 6 -0.06 -0.03 -0.01 0.00 0.02 0.08 0.37 0.17 0.02 4 6 -0.04 0.02 0.15 0.09 0.02 -0.07 -0.21 -0.08 0.06 5 6 0.06 0.01 -0.09 -0.07 -0.05 -0.08 0.14 0.09 0.11 6 7 -0.12 -0.05 -0.01 -0.02 0.01 0.07 -0.17 -0.08 -0.02 7 1 0.48 0.22 0.02 -0.03 0.01 0.10 -0.51 -0.23 -0.03 8 1 0.32 0.08 -0.25 -0.27 -0.02 0.43 -0.07 0.02 0.24 9 1 0.18 0.15 0.29 0.08 0.13 0.39 -0.11 0.00 0.20 10 1 0.27 0.05 -0.30 -0.17 0.01 0.36 -0.06 -0.08 -0.22 11 1 0.25 0.17 0.26 0.19 0.20 0.51 -0.05 -0.10 -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 -- 1636.2869 3198.8261 3215.1888 Red. masses -- 5.0806 1.0957 1.0886 Frc consts -- 8.0146 6.6055 6.6302 IR Inten -- 39.2064 14.4841 2.3670 Raman Activ -- 50.8918 128.5912 49.3170 Depolar (P) -- 0.1772 0.7467 0.7218 Depolar (U) -- 0.3011 0.8550 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.26 0.00 0.00 0.00 0.02 0.01 0.01 2 6 0.03 0.08 0.28 0.00 0.00 0.00 -0.04 -0.01 0.02 3 6 0.04 -0.02 -0.15 0.00 0.00 -0.01 0.01 -0.01 -0.06 4 6 -0.11 0.01 0.28 0.01 0.01 0.00 0.02 0.01 0.02 5 6 -0.03 -0.07 -0.26 -0.07 -0.02 0.04 0.01 0.00 -0.01 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 -0.01 0.01 0.06 -0.10 0.13 0.75 8 1 -0.31 -0.08 0.24 0.03 0.02 0.02 -0.18 -0.11 -0.15 9 1 -0.20 -0.15 -0.28 0.02 0.01 -0.01 0.42 0.14 -0.21 10 1 0.25 0.05 -0.27 -0.15 -0.09 -0.09 -0.22 -0.13 -0.15 11 1 0.24 0.17 0.27 0.81 0.25 -0.48 -0.09 -0.03 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 46 47 48 A A A Frequencies -- 3227.3380 3239.7344 3250.1646 Red. masses -- 1.0921 1.0968 1.1022 Frc consts -- 6.7020 6.7824 6.8597 IR Inten -- 1.6533 4.9336 19.9563 Raman Activ -- 29.8970 20.5317 239.1309 Depolar (P) -- 0.4637 0.4590 0.2164 Depolar (U) -- 0.6336 0.6292 0.3558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 2 6 0.04 0.01 -0.01 -0.03 -0.01 0.02 -0.05 -0.02 0.03 3 6 0.00 -0.01 -0.04 0.01 0.00 -0.02 0.00 0.01 0.04 4 6 0.02 0.01 0.01 -0.05 -0.03 -0.04 0.03 0.02 0.02 5 6 0.01 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 0.40 -0.04 0.04 0.24 0.05 -0.07 -0.41 8 1 0.50 0.31 0.41 0.29 0.19 0.25 0.32 0.20 0.27 9 1 -0.39 -0.13 0.19 0.30 0.10 -0.15 0.56 0.18 -0.27 10 1 -0.22 -0.13 -0.15 0.58 0.35 0.39 -0.30 -0.18 -0.20 11 1 -0.09 -0.03 0.05 0.09 0.03 -0.06 -0.07 -0.02 0.04 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.88601 -0.45947 0.06229 Y 0.18833 0.47938 0.85716 Z 0.42370 0.74772 -0.51127 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00648 0.00365 0.00265 Rotational constants (GHZ): 0.13497 0.07604 0.05514 Zero-point vibrational energy 245707.2 (Joules/Mol) 58.72543 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.78 14.82 23.11 29.44 35.42 (Kelvin) 41.56 42.36 48.01 55.80 82.62 85.44 112.99 123.29 134.81 151.50 168.09 189.48 201.07 225.88 260.53 290.92 574.70 632.98 933.49 958.38 1055.43 1131.24 1325.90 1420.89 1463.60 1485.67 1519.77 1520.32 1562.49 1572.87 1725.83 1803.64 1889.99 2016.53 2124.93 2174.04 2320.37 2354.25 4602.39 4625.93 4643.41 4661.25 4676.26 Zero-point correction= 0.093585 (Hartree/Particle) Thermal correction to Energy= 0.114272 Thermal correction to Enthalpy= 0.115216 Thermal correction to Gibbs Free Energy= 0.026051 Sum of electronic and zero-point Energies= -1268.747715 Sum of electronic and thermal Energies= -1268.727028 Sum of electronic and thermal Enthalpies= -1268.726084 Sum of electronic and thermal Free Energies= -1268.815249 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.707 56.737 187.664 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 46.017 Rotational 0.889 2.981 37.583 Vibrational 69.929 50.775 102.687 Vibration 1 0.593 1.987 8.778 Vibration 2 0.593 1.987 7.952 Vibration 3 0.593 1.986 7.070 Vibration 4 0.593 1.986 6.589 Vibration 5 0.593 1.985 6.222 Vibration 6 0.593 1.984 5.904 Vibration 7 0.593 1.984 5.867 Vibration 8 0.594 1.983 5.618 Vibration 9 0.594 1.981 5.320 Vibration 10 0.596 1.975 4.544 Vibration 11 0.597 1.974 4.478 Vibration 12 0.600 1.964 3.927 Vibration 13 0.601 1.959 3.756 Vibration 14 0.603 1.954 3.581 Vibration 15 0.605 1.945 3.354 Vibration 16 0.608 1.935 3.152 Vibration 17 0.612 1.922 2.921 Vibration 18 0.615 1.914 2.807 Vibration 19 0.621 1.895 2.586 Vibration 20 0.630 1.865 2.317 Vibration 21 0.639 1.837 2.113 Vibration 22 0.765 1.471 0.965 Vibration 23 0.800 1.383 0.827 Q Log10(Q) Ln(Q) Total Bot 0.104091D-11 -11.982589 -27.590930 Total V=0 0.115718D+32 31.063401 71.526123 Vib (Bot) 0.152506D-28 -28.816713 -66.352934 Vib (Bot) 1 0.304763D+02 1.483962 3.416948 Vib (Bot) 2 0.201093D+02 1.303396 3.001181 Vib (Bot) 3 0.128994D+02 1.110570 2.557182 Vib (Bot) 4 0.101231D+02 1.005314 2.314822 Vib (Bot) 5 0.841237D+01 0.924918 2.129703 Vib (Bot) 6 0.716799D+01 0.855398 1.969626 Vib (Bot) 7 0.703209D+01 0.847084 1.950483 Vib (Bot) 8 0.620299D+01 0.792601 1.825031 Vib (Bot) 9 0.533536D+01 0.727163 1.674355 Vib (Bot) 10 0.359729D+01 0.555976 1.280182 Vib (Bot) 11 0.347769D+01 0.541290 1.246367 Vib (Bot) 12 0.262291D+01 0.418784 0.964285 Vib (Bot) 13 0.240104D+01 0.380400 0.875904 Vib (Bot) 14 0.219289D+01 0.341017 0.785220 Vib (Bot) 15 0.194696D+01 0.289356 0.666267 Vib (Bot) 16 0.175048D+01 0.243157 0.559890 Vib (Bot) 17 0.154733D+01 0.189582 0.436529 Vib (Bot) 18 0.145508D+01 0.162888 0.375062 Vib (Bot) 19 0.128893D+01 0.110228 0.253810 Vib (Bot) 20 0.110879D+01 0.044851 0.103273 Vib (Bot) 21 0.985310D+00 -0.006427 -0.014799 Vib (Bot) 22 0.446403D+00 -0.350273 -0.806534 Vib (Bot) 23 0.392954D+00 -0.405659 -0.934063 Vib (V=0) 0.169542D+15 14.229276 32.764120 Vib (V=0) 1 0.309804D+02 1.491086 3.433353 Vib (V=0) 2 0.206155D+02 1.314194 3.026043 Vib (V=0) 3 0.134091D+02 1.127400 2.595933 Vib (V=0) 4 0.106355D+02 1.026756 2.364194 Vib (V=0) 5 0.892722D+01 0.950716 2.189105 Vib (V=0) 6 0.768541D+01 0.885667 2.039324 Vib (V=0) 7 0.754984D+01 0.877938 2.021526 Vib (V=0) 8 0.672311D+01 0.827570 1.905550 Vib (V=0) 9 0.585873D+01 0.767804 1.767933 Vib (V=0) 10 0.413188D+01 0.616147 1.418732 Vib (V=0) 11 0.401345D+01 0.603517 1.389650 Vib (V=0) 12 0.317014D+01 0.501079 1.153777 Vib (V=0) 13 0.295255D+01 0.470198 1.082670 Vib (V=0) 14 0.274917D+01 0.439202 1.011299 Vib (V=0) 15 0.251013D+01 0.399697 0.920336 Vib (V=0) 16 0.232049D+01 0.365579 0.841778 Vib (V=0) 17 0.212611D+01 0.327585 0.754292 Vib (V=0) 18 0.203859D+01 0.309330 0.712259 Vib (V=0) 19 0.188251D+01 0.274737 0.632606 Vib (V=0) 20 0.171632D+01 0.234597 0.540180 Vib (V=0) 21 0.160491D+01 0.205452 0.473070 Vib (V=0) 22 0.117028D+01 0.068290 0.157243 Vib (V=0) 23 0.113593D+01 0.055353 0.127456 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.935429D+09 8.971011 20.656516 Rotational 0.364824D+08 7.562083 17.412340 p7Ag_D_01.wfn IR Spectrum 33333 11 1 1 1 1 1 1 111111 22221 66 5 4 4 3 2 2 0000009 9 7 7 66 432111111 54219 31 1 7 0 1 5 0 9855318 2 8 3 64 4908543109875533222211 00759 63 1 7 2 4 4 0 3676378 2 6 4 69 09217027546997939950607 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXX XXXXXX XX X X X X X X 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 X X X X X X X X X X X X X X X X p7Ag_D_01.wfn Raman Spectrum 33333 11 1 1 1 1 1 1 111111 22221 66 5 4 4 3 2 2 0000009 9 7 7 66 432111111 54219 31 1 7 0 1 5 0 9855318 2 8 3 64 4908543109875533222211 00759 63 1 7 2 4 4 0 3676378 2 6 4 69 09217027546997939950607 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXXXXXXXXX X XXX XX X X X X XX X X X XX X X X X XX X X X X XX X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000843 0.000001022 -0.000002121 2 6 -0.000001437 -0.000001666 -0.000001728 3 6 -0.000001075 -0.000004542 0.000000240 4 6 -0.000000232 -0.000004617 0.000001688 5 6 0.000000176 -0.000001878 0.000001196 6 7 -0.000000100 0.000000949 -0.000000520 7 1 -0.000001470 -0.000006646 0.000000546 8 1 -0.000001118 0.000003293 -0.000003480 9 1 -0.000002051 -0.000001480 -0.000002895 10 1 0.000000033 -0.000006773 0.000003228 11 1 0.000000857 -0.000001845 0.000002397 12 47 0.000000711 0.000005308 -0.000001280 13 47 0.000001743 0.000011937 -0.000002543 14 47 0.000001448 0.000010365 -0.000002319 15 47 0.000000358 0.000004059 -0.000001232 16 47 -0.000001061 -0.000000367 -0.000001645 17 47 0.000001128 -0.000001976 0.000002928 18 47 0.000002934 -0.000005143 0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011937 RMS 0.000003451 Leave Link 716 at Mon May 19 03:28:41 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000119 RMS 0.000000030 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 --- 0.00002 0.00047 0.00117 0.00181 0.00494 Eigenvalues --- 0.00580 0.01342 0.01564 0.01595 0.01798 Eigenvalues --- 0.02022 0.02294 0.02458 0.02532 0.02608 Eigenvalues --- 0.02697 0.02868 0.02913 0.03093 0.03173 Eigenvalues --- 0.03537 0.03919 0.04364 0.05204 0.05816 Eigenvalues --- 0.06060 0.10247 0.10989 0.11654 0.12362 Eigenvalues --- 0.13149 0.13696 0.19378 0.20787 0.21140 Eigenvalues --- 0.26229 0.29493 0.35987 0.36586 0.36779 Eigenvalues --- 0.36879 0.36947 0.41197 0.41616 0.48091 Eigenvalues --- 0.49421 0.51885 0.650581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 88.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R2 2.57505 0.00000 0.00000 0.00000 0.00000 2.57505 R3 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R4 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R8 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R9 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R10 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R11 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R12 4.26363 0.00000 0.00000 0.00000 0.00000 4.26363 R13 5.39834 0.00000 0.00000 0.00000 0.00000 5.39834 R14 5.10818 0.00000 0.00000 0.00000 0.00000 5.10818 R15 5.30215 0.00000 0.00000 0.00000 0.00000 5.30215 R16 5.29033 0.00000 0.00000 0.00000 0.00000 5.29033 R17 5.16553 0.00000 0.00000 0.00000 0.00000 5.16553 R18 5.29499 0.00000 0.00000 0.00000 0.00000 5.29499 R19 5.02811 0.00000 0.00000 0.00000 0.00000 5.02811 A1 2.13168 0.00000 0.00000 0.00000 0.00000 2.13168 A2 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A3 2.03470 0.00000 0.00000 0.00000 0.00000 2.03470 A4 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A9 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A11 2.12620 0.00000 0.00000 0.00000 0.00000 2.12620 A12 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A13 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A14 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A15 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A16 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A17 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A18 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A19 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 A20 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 A21 1.13282 0.00000 0.00000 0.00000 0.00000 1.13282 A22 2.22246 0.00000 0.00000 0.00000 0.00000 2.22246 A23 2.66808 0.00000 0.00000 0.00001 0.00001 2.66808 A24 1.10217 0.00000 0.00000 0.00000 0.00000 1.10217 A25 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 D1 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D2 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D3 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D4 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D5 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D6 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D7 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D8 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D11 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D12 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D13 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D14 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D15 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D16 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D17 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D18 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D19 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D20 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D21 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D22 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D23 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D24 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D25 0.54215 0.00000 0.00000 0.00000 0.00000 0.54215 D26 -1.66416 0.00000 0.00000 0.00008 0.00008 -1.66407 D27 -2.60511 0.00000 0.00000 0.00000 0.00000 -2.60510 D28 1.47178 0.00000 0.00000 0.00008 0.00008 1.47186 D29 -0.89267 0.00000 0.00000 -0.00008 -0.00008 -0.89275 D30 2.72042 0.00000 0.00000 0.00000 0.00000 2.72043 D31 2.70394 0.00000 0.00000 0.00001 0.00001 2.70395 D32 2.78732 0.00000 0.00000 0.00000 0.00000 2.78732 D33 3.06811 0.00000 0.00000 0.00000 0.00000 3.06811 Item Value Threshold Converged? 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 7 hours 32 minutes 15.1 seconds. File lengths (MBytes): RWF= 309 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon May 19 03:28:51 2008.