Entering Gaussian System, Link 0=g03 Input=pAg7Z00n3.gjf Output=pAg7Z00n3.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-27342.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 27343. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 16-Jul-2008 ****************************************** %chk=pAg7Z00n3.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------- #p opt freq=raman b3lyp/lanl2dz geom=connectivity pop=regular ------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Jul 16 10:47:58 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l101.exe) --------- pAg7Z00n3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Ag Ag 1 B1 Ag 2 B2 1 A1 Ag 3 B3 2 A2 1 D1 0 Ag 4 B4 3 A3 2 D2 0 Ag 5 B5 4 A4 3 D3 0 Ag 6 B6 5 A5 2 D4 0 N 1 B7 2 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 8 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 9 B14 1 A13 8 D12 0 H 10 B15 9 A14 1 D13 0 H 12 B16 11 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 Variables: B1 2.66268 B2 2.76747 B3 2.85947 B4 2.48052 B5 2.55678 B6 2.80527 B7 3.45997 B8 2.91372 B9 1.45124 B10 1.36378 B11 1.40886 B12 1.40446 B13 1.08829 B14 1.07784 B15 1.13238 B16 1.08545 B17 1.08697 A1 62.11025 A2 59.30896 A3 111.25601 A4 139.89015 A5 111.79438 A6 39.4823 A7 62.44818 A8 135.93946 A9 120.71624 A10 118.42109 A11 119.02757 A12 121.24066 A13 15.44107 A14 113.11556 A15 121.79056 A16 120.64363 D1 -180. D2 0. D3 0. D4 0. D5 -79.73551 D6 -79.44604 D7 -150.93522 D8 169.54845 D9 -12.66166 D10 0.43321 D11 163.9651 D12 -161.46383 D13 -34.43337 D14 -176.66976 D15 -177.18138 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= 107 107 107 107 107 107 107 14 12 12 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 0.4037610 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Jul 16 10:48:11 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6627 estimate D2E/DX2 ! ! R2 R(1,3) 2.8026 estimate D2E/DX2 ! ! R3 R(1,7) 2.7374 estimate D2E/DX2 ! ! R4 R(1,15) 1.8966 estimate D2E/DX2 ! ! R5 R(2,3) 2.7675 estimate D2E/DX2 ! ! R6 R(2,4) 2.7852 estimate D2E/DX2 ! ! R7 R(2,5) 2.3472 estimate D2E/DX2 ! ! R8 R(2,6) 2.8 estimate D2E/DX2 ! ! R9 R(2,7) 2.8053 estimate D2E/DX2 ! ! R10 R(2,8) 2.2 estimate D2E/DX2 ! ! R11 R(3,4) 2.8595 estimate D2E/DX2 ! ! R12 R(4,5) 2.4805 estimate D2E/DX2 ! ! R13 R(5,6) 2.5568 estimate D2E/DX2 ! ! R14 R(6,7) 2.8053 estimate D2E/DX2 ! ! R15 R(8,9) 1.3772 estimate D2E/DX2 ! ! R16 R(8,13) 1.3617 estimate D2E/DX2 ! ! R17 R(9,10) 1.4512 estimate D2E/DX2 ! ! R18 R(9,15) 1.0778 estimate D2E/DX2 ! ! R19 R(10,11) 1.3638 estimate D2E/DX2 ! ! R20 R(10,16) 1.1324 estimate D2E/DX2 ! ! R21 R(11,12) 1.4089 estimate D2E/DX2 ! ! R22 R(11,14) 1.0883 estimate D2E/DX2 ! ! R23 R(12,13) 1.4045 estimate D2E/DX2 ! ! R24 R(12,17) 1.0855 estimate D2E/DX2 ! ! R25 R(13,18) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,15) 70.75 estimate D2E/DX2 ! ! A2 A(3,1,7) 123.3591 estimate D2E/DX2 ! ! A3 A(3,1,15) 74.2514 estimate D2E/DX2 ! ! A4 A(7,1,15) 87.7378 estimate D2E/DX2 ! ! A5 A(1,2,4) 124.1007 estimate D2E/DX2 ! ! A6 A(1,2,6) 120.0763 estimate D2E/DX2 ! ! A7 A(1,2,8) 90.2031 estimate D2E/DX2 ! ! A8 A(3,2,5) 119.0293 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.1249 estimate D2E/DX2 ! ! A10 A(3,2,8) 81.0347 estimate D2E/DX2 ! ! A11 A(4,2,6) 115.823 estimate D2E/DX2 ! ! A12 A(4,2,8) 81.3998 estimate D2E/DX2 ! ! A13 A(5,2,7) 118.8459 estimate D2E/DX2 ! ! A14 A(5,2,8) 90.0 estimate D2E/DX2 ! ! A15 A(6,2,8) 98.7674 estimate D2E/DX2 ! ! A16 A(7,2,8) 98.9813 estimate D2E/DX2 ! ! A17 A(1,3,4) 116.4183 estimate D2E/DX2 ! ! A18 A(3,4,5) 111.256 estimate D2E/DX2 ! ! A19 A(4,5,6) 139.8901 estimate D2E/DX2 ! ! A20 A(5,6,7) 111.7944 estimate D2E/DX2 ! ! A21 A(1,7,6) 117.2821 estimate D2E/DX2 ! ! A22 A(2,8,9) 105.9553 estimate D2E/DX2 ! ! A23 A(2,8,13) 134.3374 estimate D2E/DX2 ! ! A24 A(9,8,13) 119.5956 estimate D2E/DX2 ! ! A25 A(8,9,10) 116.9981 estimate D2E/DX2 ! ! A26 A(8,9,15) 115.9649 estimate D2E/DX2 ! ! A27 A(10,9,15) 120.7059 estimate D2E/DX2 ! ! A28 A(9,10,11) 120.7162 estimate D2E/DX2 ! ! A29 A(9,10,16) 113.1156 estimate D2E/DX2 ! ! A30 A(11,10,16) 121.4599 estimate D2E/DX2 ! ! A31 A(10,11,12) 118.4211 estimate D2E/DX2 ! ! A32 A(10,11,14) 121.2407 estimate D2E/DX2 ! ! A33 A(12,11,14) 120.2518 estimate D2E/DX2 ! ! A34 A(11,12,13) 119.0276 estimate D2E/DX2 ! ! A35 A(11,12,17) 121.7906 estimate D2E/DX2 ! ! A36 A(13,12,17) 119.1195 estimate D2E/DX2 ! ! A37 A(8,13,12) 121.9662 estimate D2E/DX2 ! ! A38 A(8,13,18) 117.3901 estimate D2E/DX2 ! ! A39 A(12,13,18) 120.6436 estimate D2E/DX2 ! ! A40 A(1,15,9) 155.8563 estimate D2E/DX2 ! ! A41 L(3,1,7,15,-2) 234.344 estimate D2E/DX2 ! ! A42 L(1,2,5,8,-2) 178.8787 estimate D2E/DX2 ! ! A43 L(3,2,6,8,-2) 182.2039 estimate D2E/DX2 ! ! A44 L(4,2,7,8,-2) 184.1464 estimate D2E/DX2 ! ! D1 D(15,1,2,4) -82.2946 estimate D2E/DX2 ! ! D2 D(15,1,2,6) 97.7054 estimate D2E/DX2 ! ! D3 D(15,1,2,8) -2.5591 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(15,1,3,4) 76.4226 estimate D2E/DX2 ! ! D6 D(4,3,7,6) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,6) 0.0 estimate D2E/DX2 ! ! D8 D(15,1,7,6) -69.4383 estimate D2E/DX2 ! ! D9 D(2,1,15,9) 16.9299 estimate D2E/DX2 ! ! D10 D(3,1,15,9) -47.0456 estimate D2E/DX2 ! ! D11 D(7,1,15,9) 78.6104 estimate D2E/DX2 ! ! D12 D(1,2,8,9) -0.5647 estimate D2E/DX2 ! ! D13 D(1,2,8,13) 175.4133 estimate D2E/DX2 ! ! D14 D(3,2,8,9) 61.1332 estimate D2E/DX2 ! ! D15 D(3,2,8,13) -122.8887 estimate D2E/DX2 ! ! D16 D(4,2,8,9) 123.9412 estimate D2E/DX2 ! ! D17 D(4,2,8,13) -60.0807 estimate D2E/DX2 ! ! D18 D(5,2,8,9) -179.4435 estimate D2E/DX2 ! ! D19 D(5,2,8,13) -3.4654 estimate D2E/DX2 ! ! D20 D(6,2,8,9) -121.0707 estimate D2E/DX2 ! ! D21 D(6,2,8,13) 54.9074 estimate D2E/DX2 ! ! D22 D(7,2,8,9) -60.2051 estimate D2E/DX2 ! ! D23 D(7,2,8,13) 115.7729 estimate D2E/DX2 ! ! D24 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,1) 0.0 estimate D2E/DX2 ! ! D28 D(2,8,9,10) 158.2453 estimate D2E/DX2 ! ! D29 D(2,8,9,15) 5.9285 estimate D2E/DX2 ! ! D30 D(13,8,9,10) -18.4474 estimate D2E/DX2 ! ! D31 D(13,8,9,15) -170.7642 estimate D2E/DX2 ! ! D32 D(2,8,13,12) -168.6817 estimate D2E/DX2 ! ! D33 D(2,8,13,18) 11.221 estimate D2E/DX2 ! ! D34 D(9,8,13,12) 6.8703 estimate D2E/DX2 ! ! D35 D(9,8,13,18) -173.227 estimate D2E/DX2 ! ! D36 D(8,9,10,11) 21.8569 estimate D2E/DX2 ! ! D37 D(8,9,10,16) 177.8751 estimate D2E/DX2 ! ! D38 D(15,9,10,11) 172.7922 estimate D2E/DX2 ! ! D39 D(15,9,10,16) -31.1897 estimate D2E/DX2 ! ! D40 D(8,9,15,1) -20.2814 estimate D2E/DX2 ! ! D41 D(10,9,15,1) -171.501 estimate D2E/DX2 ! ! D42 D(9,10,11,12) -12.6617 estimate D2E/DX2 ! ! D43 D(9,10,11,14) 163.9651 estimate D2E/DX2 ! ! D44 D(16,10,11,12) -166.6705 estimate D2E/DX2 ! ! D45 D(16,10,11,14) 9.9563 estimate D2E/DX2 ! ! D46 D(10,11,12,13) 0.4332 estimate D2E/DX2 ! ! D47 D(10,11,12,17) -176.6698 estimate D2E/DX2 ! ! D48 D(14,11,12,13) -176.228 estimate D2E/DX2 ! ! D49 D(14,11,12,17) 6.669 estimate D2E/DX2 ! ! D50 D(11,12,13,8) 2.7182 estimate D2E/DX2 ! ! D51 D(11,12,13,18) -177.1814 estimate D2E/DX2 ! ! D52 D(17,12,13,8) 179.8996 estimate D2E/DX2 ! ! D53 D(17,12,13,18) 0.0 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 Wed Jul 16 10:48:23 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.662679 3 47 0 2.446026 0.000000 1.368135 4 47 0 2.306277 0.000000 4.224186 5 47 0 -0.046679 0.000000 5.009407 6 47 0 -2.423005 0.000000 4.065906 7 47 0 -2.429823 0.000000 1.260647 8 7 0 0.392021 2.164777 2.670477 9 6 0 0.473158 2.539583 1.347744 10 6 0 0.242757 3.939959 1.044482 11 6 0 0.398348 4.895478 2.005040 12 6 0 0.519082 4.483829 3.346995 13 6 0 0.484353 3.111720 3.644681 14 1 0 0.483938 5.948725 1.744812 15 1 0 0.240079 1.774413 0.625297 16 1 0 0.362877 4.182302 -0.055126 17 1 0 0.591641 5.199097 4.160220 18 1 0 0.529329 2.766926 4.674535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.662679 0.000000 3 Ag 2.802648 2.767470 0.000000 4 Ag 4.812760 2.785179 2.859468 0.000000 5 Ag 5.009624 2.347192 4.412758 2.480519 0.000000 6 Ag 4.733133 2.800000 5.566456 4.731930 2.556779 7 Ag 2.737384 2.805304 4.877033 5.586878 4.442136 8 N 3.459969 2.200000 3.255962 3.280952 3.217034 9 C 2.913722 2.898692 3.215915 4.252497 4.486367 10 C 4.083277 4.266237 4.525751 5.467350 5.597114 11 C 5.305146 4.955490 5.344562 5.703553 5.761074 12 C 5.619301 4.565354 5.266281 4.905940 4.815435 13 C 4.816752 3.298746 4.325925 3.652128 3.439080 14 H 6.218190 6.038543 6.275269 6.697428 6.806355 15 H 1.896623 2.712398 2.926867 4.513282 4.738268 16 H 4.198377 5.000979 4.884345 6.291340 6.580948 17 H 6.684914 5.442727 6.185878 5.474914 5.306523 18 H 5.457779 3.461739 4.718251 3.319072 2.846015 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.805267 0.000000 8 N 3.815476 3.825791 0.000000 9 C 4.714409 3.858027 1.377202 0.000000 10 C 5.635475 4.765783 2.411931 1.451243 0.000000 11 C 6.014392 5.702488 2.810619 2.447014 1.363780 12 C 5.410862 5.757917 2.419054 2.789122 2.381956 13 C 4.279364 4.884551 1.361727 2.367147 2.739596 14 H 7.016062 6.641667 3.896610 3.432204 2.140974 15 H 4.698760 3.268117 2.087637 1.077841 2.205746 16 H 6.498899 5.198277 3.391189 2.163037 1.132385 17 H 6.010624 6.675880 3.386190 3.872605 3.378605 18 H 4.091771 5.297838 2.097066 3.335023 3.825627 11 12 13 14 15 11 C 0.000000 12 C 1.408856 0.000000 13 C 2.424379 1.404459 0.000000 14 H 1.088289 2.171209 3.414396 0.000000 15 H 3.416107 3.850508 3.311304 4.328702 0.000000 16 H 2.180404 3.419027 3.853501 2.524813 2.505191 17 H 2.185028 1.085453 2.152774 2.531351 4.934342 18 H 3.416738 2.170305 1.086971 4.325411 4.179124 16 17 18 16 H 0.000000 17 H 4.342274 0.000000 18 H 4.939705 2.486737 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.403140 2.547660 -0.610044 2 47 0 -0.059339 -0.083655 -0.391311 3 47 0 2.188952 1.490587 -0.746043 4 47 0 2.419719 -1.348673 -0.497234 5 47 0 0.197571 -2.408369 -0.193792 6 47 0 -2.270864 -1.762525 -0.029988 7 47 0 -2.639807 1.008869 -0.259742 8 7 0 0.524582 0.159901 1.715753 9 6 0 0.467816 1.512156 1.970450 10 6 0 0.327797 1.916024 3.357313 11 6 0 0.691891 1.075583 4.367754 12 6 0 0.947154 -0.274797 4.057610 13 6 0 0.827194 -0.702461 2.725236 14 1 0 0.838073 1.442316 5.381909 15 1 0 0.075164 2.125884 1.176156 16 1 0 0.326355 3.040000 3.495051 17 1 0 1.188501 -1.002292 4.826187 18 1 0 0.973396 -1.747252 2.463429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1550069 0.1463888 0.1054232 Leave Link 202 at Wed Jul 16 10:48:35 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 2104.9055486660 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 10:48:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4619 LenP2D= 20717. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1139 NPtTot= 217824 NUsed= 225870 NTot= 225902 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:49:06 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:49:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9819.01217080818 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Wed Jul 16 10:49:39 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225869 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118525. IEnd= 434147 IEndB= 434147 NGot=1009254400 MDV= 278351124 LenX= 278351124 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1267.20859881944 DIIS: error= 1.52D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.20859881944 IErMin= 1 ErrMin= 1.52D-01 ErrMax= 1.52D-01 EMaxC= 1.00D-01 BMatC= 1.26D+01 BMatP= 1.26D+01 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= 0.010 Goal= None Shift= 0.000 Gap= 0.289 Goal= None Shift= 0.000 GapD= 0.010 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.51D-02 MaxDP=4.69D-01 OVMax= 8.71D-01 Cycle 2 Pass 1 IDiag 1: E= -1267.47380871762 Delta-E= -0.265209898177 Rises=F Damp=T DIIS: error= 1.32D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47380871762 IErMin= 2 ErrMin= 1.32D-01 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 8.65D+00 BMatP= 1.26D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.333D+01 0.433D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.97D-02 MaxDP=7.20D-01 DE=-2.65D-01 OVMax= 9.29D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.14663308142 Delta-E= -0.672824363804 Rises=F Damp=F DIIS: error= 3.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.14663308142 IErMin= 3 ErrMin= 3.95D-02 ErrMax= 3.95D-02 EMaxC= 1.00D-01 BMatC= 2.44D+00 BMatP= 8.65D+00 IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.141D+01-0.134D+01 0.932D+00 Coeff-En: 0.202D+00 0.379D-02 0.795D+00 Coeff: 0.934D+00-0.811D+00 0.877D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.03D-03 MaxDP=1.30D-01 DE=-6.73D-01 OVMax= 1.88D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.50398510466 Delta-E= -0.357352023240 Rises=F Damp=F DIIS: error= 2.26D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.50398510466 IErMin= 4 ErrMin= 2.26D-02 ErrMax= 2.26D-02 EMaxC= 1.00D-01 BMatC= 9.18D-01 BMatP= 2.44D+00 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: 0.120D+01-0.136D+01 0.584D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.275D+00 0.725D+00 Coeff: 0.931D+00-0.105D+01 0.514D+00 0.605D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.97D-03 MaxDP=9.47D-02 DE=-3.57D-01 OVMax= 1.40D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.71753414595 Delta-E= -0.213549041293 Rises=F Damp=F DIIS: error= 8.82D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.71753414595 IErMin= 5 ErrMin= 8.82D-03 ErrMax= 8.82D-03 EMaxC= 1.00D-01 BMatC= 8.80D-02 BMatP= 9.18D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.82D-02 Coeff-Com: 0.533D+00-0.607D+00 0.252D+00 0.349D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.436D-01 0.956D+00 Coeff: 0.486D+00-0.553D+00 0.230D+00 0.322D+00 0.515D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=5.17D-02 DE=-2.14D-01 OVMax= 6.35D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.73832259783 Delta-E= -0.020788451872 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.73832259783 IErMin= 6 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 8.80D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: 0.121D+00-0.138D+00 0.571D-03 0.443D-01 0.359D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: 0.116D+00-0.133D+00 0.551D-03 0.427D-01 0.353D+00 0.620D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=1.93D-02 DE=-2.08D-02 OVMax= 2.94D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.74481552004 Delta-E= -0.006492922215 Rises=F Damp=F DIIS: error= 5.73D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.74481552004 IErMin= 7 ErrMin= 5.73D-04 ErrMax= 5.73D-04 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 Coeff-Com: 0.114D-01-0.128D-01-0.201D-01-0.265D-02 0.138D+00 0.298D+00 Coeff-Com: 0.587D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.114D-01-0.127D-01-0.200D-01-0.263D-02 0.138D+00 0.297D+00 Coeff: 0.590D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=5.71D-03 DE=-6.49D-03 OVMax= 1.48D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.74507748700 Delta-E= -0.000261966960 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.74507748700 IErMin= 8 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 8.21D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.401D-03-0.209D-03-0.107D-01-0.139D-02 0.637D-01 0.137D+00 Coeff-Com: 0.375D+00 0.436D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.157D+00 0.843D+00 Coeff: 0.399D-03-0.208D-03-0.107D-01-0.139D-02 0.635D-01 0.137D+00 Coeff: 0.374D+00 0.438D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=2.79D-03 DE=-2.62D-04 OVMax= 5.59D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.74515859141 Delta-E= -0.000081104413 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.74515859141 IErMin= 9 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.110D-02 0.124D-02-0.416D-03 0.208D-02 0.816D-02 0.109D-01 Coeff-Com: 0.801D-01 0.235D+00 0.664D+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 0.208D-01 0.979D+00 Coeff: -0.110D-02 0.124D-02-0.416D-03 0.207D-02 0.815D-02 0.109D-01 Coeff: 0.800D-01 0.234D+00 0.665D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=9.55D-04 DE=-8.11D-05 OVMax= 2.18D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.74516637456 Delta-E= -0.000007783144 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.74516637456 IErMin=10 ErrMin= 5.86D-05 ErrMax= 5.86D-05 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-02 0.251D-02 0.660D-03 0.159D-02-0.116D-02-0.721D-02 Coeff-Com: 0.947D-02 0.862D-01 0.389D+00 0.521D+00 Coeff: -0.224D-02 0.251D-02 0.660D-03 0.159D-02-0.116D-02-0.721D-02 Coeff: 0.947D-02 0.862D-01 0.389D+00 0.521D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=5.15D-04 DE=-7.78D-06 OVMax= 1.42D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.74516861450 Delta-E= -0.000002239943 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.74516861450 IErMin=11 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.118D-02 0.388D-03 0.211D-03-0.167D-02-0.264D-02 Coeff-Com: -0.257D-01-0.682D-01-0.133D+00 0.122D+00 0.111D+01 Coeff: -0.104D-02 0.118D-02 0.388D-03 0.211D-03-0.167D-02-0.264D-02 Coeff: -0.257D-01-0.682D-01-0.133D+00 0.122D+00 0.111D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=5.86D-04 DE=-2.24D-06 OVMax= 1.28D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.74516981079 Delta-E= -0.000001196287 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.74516981079 IErMin=12 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.280D-03 0.260D-04-0.148D-03-0.311D-03 0.353D-03 Coeff-Com: -0.113D-01-0.416D-01-0.126D+00-0.480D-01 0.433D+00 0.794D+00 Coeff: -0.241D-03 0.280D-03 0.260D-04-0.148D-03-0.311D-03 0.353D-03 Coeff: -0.113D-01-0.416D-01-0.126D+00-0.480D-01 0.433D+00 0.794D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=2.81D-04 DE=-1.20D-06 OVMax= 5.16D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.74517009337 Delta-E= -0.000000282585 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.74517009337 IErMin=13 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.258D-03-0.227D-03-0.287D-03 0.536D-03 0.144D-02 Coeff-Com: 0.464D-02 0.368D-02-0.299D-01-0.936D-01-0.234D+00 0.616D+00 Coeff-Com: 0.732D+00 Coeff: 0.231D-03-0.258D-03-0.227D-03-0.287D-03 0.536D-03 0.144D-02 Coeff: 0.464D-02 0.368D-02-0.299D-01-0.936D-01-0.234D+00 0.616D+00 Coeff: 0.732D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=2.20D-04 DE=-2.83D-07 OVMax= 5.54D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.74517026686 Delta-E= -0.000000173492 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.74517026686 IErMin=14 ErrMin= 7.65D-06 ErrMax= 7.65D-06 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.260D-03-0.156D-03-0.188D-03 0.184D-03 0.524D-03 Coeff-Com: 0.574D-02 0.150D-01 0.244D-01-0.353D-01-0.244D+00 0.789D-01 Coeff-Com: 0.351D+00 0.804D+00 Coeff: 0.230D-03-0.260D-03-0.156D-03-0.188D-03 0.184D-03 0.524D-03 Coeff: 0.574D-02 0.150D-01 0.244D-01-0.353D-01-0.244D+00 0.789D-01 Coeff: 0.351D+00 0.804D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.14D-04 DE=-1.73D-07 OVMax= 2.85D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.74517030865 Delta-E= -0.000000041783 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.74517030865 IErMin=15 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-04-0.761D-04-0.453D-05-0.187D-04-0.184D-03-0.354D-03 Coeff-Com: 0.131D-02 0.713D-02 0.275D-01 0.156D-01-0.369D-01-0.220D+00 Coeff-Com: -0.988D-01 0.508D+00 0.797D+00 Coeff: 0.659D-04-0.761D-04-0.453D-05-0.187D-04-0.184D-03-0.354D-03 Coeff: 0.131D-02 0.713D-02 0.275D-01 0.156D-01-0.369D-01-0.220D+00 Coeff: -0.988D-01 0.508D+00 0.797D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=6.92D-05 DE=-4.18D-08 OVMax= 1.97D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.74517032183 Delta-E= -0.000000013179 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.74517032183 IErMin=16 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.185D-04 0.346D-04 0.346D-04-0.975D-04-0.289D-03 Coeff-Com: -0.911D-03-0.838D-03 0.442D-02 0.111D-01 0.333D-01-0.874D-01 Coeff-Com: -0.941D-01 0.101D-01 0.298D+00 0.827D+00 Coeff: -0.166D-04 0.185D-04 0.346D-04 0.346D-04-0.975D-04-0.289D-03 Coeff: -0.911D-03-0.838D-03 0.442D-02 0.111D-01 0.333D-01-0.874D-01 Coeff: -0.941D-01 0.101D-01 0.298D+00 0.827D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=2.48D-05 DE=-1.32D-08 OVMax= 7.73D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.74517032334 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.74517032334 IErMin=17 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.260D-04 0.156D-04 0.286D-04 0.296D-04-0.130D-04 Coeff-Com: -0.502D-03-0.153D-02-0.294D-02 0.285D-02 0.185D-01-0.391D-03 Coeff-Com: -0.246D-01-0.783D-01 0.308D-02 0.318D+00 0.766D+00 Coeff: -0.230D-04 0.260D-04 0.156D-04 0.286D-04 0.296D-04-0.130D-04 Coeff: -0.502D-03-0.153D-02-0.294D-02 0.285D-02 0.185D-01-0.391D-03 Coeff: -0.246D-01-0.783D-01 0.308D-02 0.318D+00 0.766D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=9.29D-06 DE=-1.51D-09 OVMax= 4.14D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.74517032364 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.74517032364 IErMin=18 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.145D-04 0.285D-05 0.141D-04 0.430D-04 0.578D-04 Coeff-Com: -0.409D-04-0.569D-03-0.210D-02-0.324D-03 0.175D-02 0.149D-01 Coeff-Com: 0.736D-02-0.411D-01-0.493D-01-0.199D-01 0.447D+00 0.642D+00 Coeff: -0.128D-04 0.145D-04 0.285D-05 0.141D-04 0.430D-04 0.578D-04 Coeff: -0.409D-04-0.569D-03-0.210D-02-0.324D-03 0.175D-02 0.149D-01 Coeff: 0.736D-02-0.411D-01-0.493D-01-0.199D-01 0.447D+00 0.642D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.11D-06 DE=-3.00D-10 OVMax= 1.99D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.74517032374 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.74517032374 IErMin=19 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-05 0.391D-05-0.160D-05 0.324D-05 0.194D-04 0.435D-04 Coeff-Com: 0.114D-03 0.502D-04-0.356D-03-0.747D-03-0.292D-02 0.609D-02 Coeff-Com: 0.895D-02-0.309D-02-0.202D-01-0.837D-01 0.473D-01 0.301D+00 Coeff-Com: 0.748D+00 Coeff: -0.345D-05 0.391D-05-0.160D-05 0.324D-05 0.194D-04 0.435D-04 Coeff: 0.114D-03 0.502D-04-0.356D-03-0.747D-03-0.292D-02 0.609D-02 Coeff: 0.895D-02-0.309D-02-0.202D-01-0.837D-01 0.473D-01 0.301D+00 Coeff: 0.748D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=2.22D-06 DE=-9.91D-11 OVMax= 1.51D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.74517032378 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.74517032378 IErMin=20 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-07 0.841D-07-0.119D-05-0.493D-06 0.233D-05 0.126D-04 Coeff-Com: 0.668D-04 0.119D-03 0.207D-03-0.253D-03-0.177D-02 0.369D-03 Coeff-Com: 0.242D-02 0.633D-02-0.823D-03-0.358D-01-0.558D-01 0.345D-01 Coeff-Com: 0.336D+00 0.714D+00 Coeff: -0.837D-07 0.841D-07-0.119D-05-0.493D-06 0.233D-05 0.126D-04 Coeff: 0.668D-04 0.119D-03 0.207D-03-0.253D-03-0.177D-02 0.369D-03 Coeff: 0.242D-02 0.633D-02-0.823D-03-0.358D-01-0.558D-01 0.345D-01 Coeff: 0.336D+00 0.714D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=1.45D-06 DE=-4.09D-11 OVMax= 9.71D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.74517032378 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.74517032378 IErMin=20 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 7.42D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-08-0.164D-06-0.778D-06-0.265D-05-0.358D-05-0.295D-05 Coeff-Com: 0.205D-04 0.128D-03 0.892D-04 0.161D-03-0.116D-02-0.110D-02 Coeff-Com: 0.207D-02 0.358D-02 0.512D-02-0.222D-01-0.477D-01-0.229D-01 Coeff-Com: 0.216D+00 0.868D+00 Coeff: -0.115D-08-0.164D-06-0.778D-06-0.265D-05-0.358D-05-0.295D-05 Coeff: 0.205D-04 0.128D-03 0.892D-04 0.161D-03-0.116D-02-0.110D-02 Coeff: 0.207D-02 0.358D-02 0.512D-02-0.222D-01-0.477D-01-0.229D-01 Coeff: 0.216D+00 0.868D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=1.08D-06 DE= 0.00D+00 OVMax= 7.80D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.74517032378 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.74517032378 IErMin=20 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 7.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.190D-06-0.332D-05-0.101D-04-0.444D-04-0.624D-04 Coeff-Com: -0.546D-04 0.167D-03 0.121D-02-0.107D-02-0.181D-02-0.250D-02 Coeff-Com: 0.313D-02 0.227D-01 0.190D-01-0.551D-01-0.198D+00-0.306D+00 Coeff-Com: 0.473D+00 0.105D+01 Coeff: 0.631D-06-0.190D-06-0.332D-05-0.101D-04-0.444D-04-0.624D-04 Coeff: -0.546D-04 0.167D-03 0.121D-02-0.107D-02-0.181D-02-0.250D-02 Coeff: 0.313D-02 0.227D-01 0.190D-01-0.551D-01-0.198D+00-0.306D+00 Coeff: 0.473D+00 0.105D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=1.33D-06 DE=-1.36D-12 OVMax= 1.01D-05 Cycle 23 Pass 1 IDiag 1: E= -1268.74517032379 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.74517032379 IErMin=20 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 3.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-06 0.516D-06 0.215D-07-0.294D-05-0.126D-04-0.507D-04 Coeff-Com: -0.255D-04 0.285D-04 0.250D-03 0.309D-03-0.812D-03-0.695D-03 Coeff-Com: 0.312D-03 0.943D-02 0.657D-02-0.211D-01-0.132D+00-0.267D+00 Coeff-Com: 0.252D+00 0.115D+01 Coeff: 0.127D-06 0.516D-06 0.215D-07-0.294D-05-0.126D-04-0.507D-04 Coeff: -0.255D-04 0.285D-04 0.250D-03 0.309D-03-0.812D-03-0.695D-03 Coeff: 0.312D-03 0.943D-02 0.657D-02-0.211D-01-0.132D+00-0.267D+00 Coeff: 0.252D+00 0.115D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=8.24D-07 DE=-7.28D-12 OVMax= 6.48D-06 Cycle 24 Pass 1 IDiag 1: E= -1268.74517032381 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.80D-09 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.74517032381 IErMin=20 ErrMin= 6.80D-09 ErrMax= 6.80D-09 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 8.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-06-0.340D-06-0.939D-06-0.457D-05-0.171D-04-0.116D-04 Coeff-Com: -0.734D-05 0.785D-04 0.118D-03-0.104D-03-0.177D-03-0.329D-03 Coeff-Com: 0.208D-02 0.357D-02-0.265D-02-0.417D-01-0.171D+00 0.321D-01 Coeff-Com: 0.573D+00 0.605D+00 Coeff: -0.120D-06-0.340D-06-0.939D-06-0.457D-05-0.171D-04-0.116D-04 Coeff: -0.734D-05 0.785D-04 0.118D-03-0.104D-03-0.177D-03-0.329D-03 Coeff: 0.208D-02 0.357D-02-0.265D-02-0.417D-01-0.171D+00 0.321D-01 Coeff: 0.573D+00 0.605D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=1.95D-07 DE=-1.91D-11 OVMax= 1.42D-06 SCF Done: E(UB+HF-LYP) = -1268.74517032 A.U. after 24 cycles Convg = 0.5547D-08 -V/T = 3.0296 S**2 = 0.7567 KE= 6.251169436735D+02 PE=-6.978188552937D+03 EE= 2.979420890274D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Wed Jul 16 10:56:53 2008, MaxMem= 1009254400 cpu: 1676.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.37578 -10.25874 -10.25612 -10.23925 -10.23360 Alpha occ. eigenvalues -- -10.23204 -3.61964 -3.61441 -3.60973 -3.60027 Alpha occ. eigenvalues -- -3.59911 -3.59871 -3.59428 -2.26950 -2.25926 Alpha occ. eigenvalues -- -2.25493 -2.25286 -2.25265 -2.25164 -2.25132 Alpha occ. eigenvalues -- -2.24831 -2.24409 -2.24043 -2.24018 -2.23956 Alpha occ. eigenvalues -- -2.23817 -2.23683 -2.23669 -2.23649 -2.23437 Alpha occ. eigenvalues -- -2.23418 -2.23413 -2.23268 -2.23046 -0.97735 Alpha occ. eigenvalues -- -0.83789 -0.79220 -0.66842 -0.65187 -0.56459 Alpha occ. eigenvalues -- -0.51111 -0.50402 -0.46109 -0.45205 -0.43016 Alpha occ. eigenvalues -- -0.41503 -0.41012 -0.40312 -0.38418 -0.38131 Alpha occ. eigenvalues -- -0.37963 -0.36962 -0.36554 -0.36151 -0.35611 Alpha occ. eigenvalues -- -0.35324 -0.35141 -0.34902 -0.34619 -0.34449 Alpha occ. eigenvalues -- -0.34356 -0.34283 -0.33533 -0.33495 -0.32529 Alpha occ. eigenvalues -- -0.32242 -0.32064 -0.31941 -0.31649 -0.31517 Alpha occ. eigenvalues -- -0.31421 -0.31272 -0.31212 -0.31061 -0.31004 Alpha occ. eigenvalues -- -0.30686 -0.30602 -0.30181 -0.30066 -0.29954 Alpha occ. eigenvalues -- -0.29565 -0.28961 -0.28749 -0.27936 -0.22973 Alpha occ. eigenvalues -- -0.20609 -0.20481 -0.13647 Alpha virt. eigenvalues -- -0.09893 -0.07298 -0.07034 -0.05435 -0.03490 Alpha virt. eigenvalues -- -0.03148 -0.02229 -0.01566 -0.01305 -0.00409 Alpha virt. eigenvalues -- 0.00045 0.03010 0.03204 0.03693 0.03754 Alpha virt. eigenvalues -- 0.04163 0.04802 0.05182 0.05313 0.05625 Alpha virt. eigenvalues -- 0.06011 0.06321 0.06961 0.07960 0.08176 Alpha virt. eigenvalues -- 0.08563 0.08834 0.09338 0.09836 0.10262 Alpha virt. eigenvalues -- 0.10464 0.11161 0.12055 0.12543 0.12901 Alpha virt. eigenvalues -- 0.13051 0.13234 0.13834 0.14988 0.15475 Alpha virt. eigenvalues -- 0.16976 0.18086 0.19930 0.21430 0.21829 Alpha virt. eigenvalues -- 0.22373 0.24025 0.24526 0.24948 0.25345 Alpha virt. eigenvalues -- 0.25890 0.27779 0.28218 0.29149 0.30136 Alpha virt. eigenvalues -- 0.31252 0.32547 0.33469 0.34456 0.35281 Alpha virt. eigenvalues -- 0.38751 0.39037 0.40244 0.41374 0.42322 Alpha virt. eigenvalues -- 0.44292 0.45034 0.46408 0.47420 0.48835 Alpha virt. eigenvalues -- 0.49278 0.50090 0.51268 0.53082 0.54164 Alpha virt. eigenvalues -- 0.56127 0.58174 0.58771 0.59621 0.61136 Alpha virt. eigenvalues -- 0.62940 0.63939 0.64492 0.65707 0.67017 Alpha virt. eigenvalues -- 0.67765 0.69858 0.71908 0.72383 0.73527 Alpha virt. eigenvalues -- 0.73682 0.75377 0.77107 0.78087 0.79566 Alpha virt. eigenvalues -- 0.80593 0.82687 0.82946 0.83969 0.85766 Alpha virt. eigenvalues -- 0.87320 0.88884 0.90749 0.92759 0.93600 Alpha virt. eigenvalues -- 0.95563 0.97424 0.99397 1.00642 1.03682 Alpha virt. eigenvalues -- 1.04499 1.05943 1.07295 1.10281 1.12463 Alpha virt. eigenvalues -- 1.14006 1.15337 1.18363 1.26059 1.27727 Alpha virt. eigenvalues -- 1.30934 1.47068 1.63809 1.71072 1.87791 Alpha virt. eigenvalues -- 2.02565 2.44712 3.13661 3.89736 6.28168 Beta occ. eigenvalues -- -14.37549 -10.25896 -10.25621 -10.23940 -10.23316 Beta occ. eigenvalues -- -10.23140 -3.61830 -3.61445 -3.60982 -3.60002 Beta occ. eigenvalues -- -3.59876 -3.59834 -3.59382 -2.26808 -2.25744 Beta occ. eigenvalues -- -2.25501 -2.25294 -2.25249 -2.25150 -2.25090 Beta occ. eigenvalues -- -2.24803 -2.24421 -2.24019 -2.24002 -2.23942 Beta occ. eigenvalues -- -2.23795 -2.23666 -2.23651 -2.23633 -2.23410 Beta occ. eigenvalues -- -2.23392 -2.23388 -2.23245 -2.23010 -0.97694 Beta occ. eigenvalues -- -0.83722 -0.79175 -0.66765 -0.65177 -0.56449 Beta occ. eigenvalues -- -0.51091 -0.50354 -0.46093 -0.45189 -0.42910 Beta occ. eigenvalues -- -0.41477 -0.40840 -0.40288 -0.38285 -0.38102 Beta occ. eigenvalues -- -0.37888 -0.36878 -0.36478 -0.35983 -0.35558 Beta occ. eigenvalues -- -0.35253 -0.35109 -0.34822 -0.34525 -0.34368 Beta occ. eigenvalues -- -0.34267 -0.34167 -0.33433 -0.33352 -0.32452 Beta occ. eigenvalues -- -0.32143 -0.31995 -0.31860 -0.31539 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Beta virt. eigenvalues -- 0.30264 0.31428 0.32623 0.33544 0.34511 Beta virt. eigenvalues -- 0.35354 0.38854 0.39102 0.40275 0.41446 Beta virt. eigenvalues -- 0.42361 0.44387 0.45154 0.46516 0.47500 Beta virt. eigenvalues -- 0.49022 0.49394 0.50150 0.51387 0.53309 Beta virt. eigenvalues -- 0.54381 0.56238 0.58342 0.59012 0.59869 Beta virt. eigenvalues -- 0.61253 0.63198 0.64003 0.64692 0.65810 Beta virt. eigenvalues -- 0.67139 0.67983 0.70067 0.72170 0.72638 Beta virt. eigenvalues -- 0.73773 0.73903 0.75564 0.77365 0.78257 Beta virt. eigenvalues -- 0.79778 0.80833 0.82914 0.83127 0.84160 Beta virt. eigenvalues -- 0.85981 0.87573 0.89028 0.90906 0.93000 Beta virt. eigenvalues -- 0.93794 0.95670 0.97573 0.99444 1.00885 Beta virt. eigenvalues -- 1.03724 1.04611 1.06114 1.07612 1.10315 Beta virt. eigenvalues -- 1.12689 1.14074 1.15357 1.18391 1.26086 Beta virt. eigenvalues -- 1.27754 1.30976 1.47100 1.63881 1.71120 Beta virt. eigenvalues -- 1.87939 2.02739 2.44770 3.13762 3.89794 Beta virt. eigenvalues -- 6.28195 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28749 -0.27936 -0.22973 -0.20609 -0.20481 1 1 Ag 1S 0.00127 -0.00154 0.00285 -0.00460 0.00608 2 2S -0.05761 0.09130 0.20469 -0.22420 0.27597 3 3S -0.04553 0.05373 0.09048 -0.09062 0.09376 4 4PX -0.00174 -0.00297 0.01425 -0.03027 -0.03257 5 4PY -0.01189 0.02658 0.01083 -0.01991 0.01161 6 4PZ -0.00524 0.00272 -0.00158 0.00059 0.00891 7 5PX 0.00535 0.00693 -0.02122 0.05611 0.06594 8 5PY 0.01130 -0.04035 -0.02138 0.03235 -0.01113 9 5PZ 0.00429 0.00415 0.01729 -0.02102 0.00347 10 6PX 0.00334 0.00341 -0.00524 -0.01118 -0.02594 11 6PY 0.00919 -0.01262 -0.00229 -0.00151 0.00416 12 6PZ 0.00066 -0.00264 0.00492 0.01374 -0.00704 13 7D 0 -0.16317 0.16214 0.00058 -0.06957 0.06335 14 7D+1 -0.08168 0.02040 0.00966 -0.02809 0.01667 15 7D-1 -0.00170 0.01138 -0.02224 -0.01564 -0.01950 16 7D+2 0.04023 0.18430 -0.04295 -0.02293 -0.03668 17 7D-2 0.01104 0.05527 -0.06518 0.06670 0.07534 18 8D 0 -0.05026 0.04536 0.00045 -0.01835 0.01727 19 8D+1 -0.02162 0.00657 0.00411 -0.00798 0.00818 20 8D-1 -0.00051 0.00024 -0.01040 0.00162 -0.01152 21 8D+2 0.00821 0.05110 -0.01500 -0.00359 -0.01348 22 8D-2 0.00150 0.01475 -0.02128 0.02163 0.02210 23 2 Ag 1S 0.00428 -0.00255 0.00029 -0.00146 0.00148 24 2S -0.17085 0.07433 0.13853 0.01265 0.03684 25 3S 0.22773 -0.14777 -0.12763 -0.08039 0.08608 26 4PX 0.00568 -0.00186 0.04210 -0.04918 -0.05033 27 4PY -0.01516 -0.01552 0.00399 0.07114 -0.06957 28 4PZ 0.02273 -0.00342 0.06190 0.02795 0.02107 29 5PX -0.00598 0.00361 -0.05806 0.07216 0.09648 30 5PY 0.01317 0.03179 0.00330 -0.05941 0.08438 31 5PZ -0.02721 0.00383 -0.07718 -0.04115 -0.00813 32 6PX 0.02434 -0.00645 -0.01054 -0.03511 -0.01905 33 6PY 0.00495 -0.02851 -0.02375 -0.00067 -0.01511 34 6PZ 0.02924 -0.02123 -0.03118 -0.01866 0.00680 35 7D 0 0.23480 -0.08241 0.41002 0.13189 0.03407 36 7D+1 0.16166 0.00117 0.16241 0.07410 0.03024 37 7D-1 0.00700 -0.03590 0.06739 0.01019 0.01940 38 7D+2 -0.16489 -0.40848 0.07086 0.05131 -0.00384 39 7D-2 -0.09896 -0.06492 0.02877 0.01020 0.01155 40 8D 0 0.06708 -0.02392 0.12766 0.04561 0.01323 41 8D+1 0.04387 0.00018 0.04941 0.02492 0.01404 42 8D-1 0.00356 -0.00943 0.02401 0.00598 0.00704 43 8D+2 -0.03874 -0.11529 0.02200 0.01864 -0.00107 44 8D-2 -0.02500 -0.01815 0.00993 0.00378 0.00293 45 3 Ag 1S 0.00225 -0.00158 0.00197 0.00157 0.00524 46 2S -0.09306 0.05474 0.08539 0.08499 0.36833 47 3S -0.08748 0.02617 0.07332 0.07351 0.07216 48 4PX -0.01053 0.01168 0.00910 -0.01812 0.02490 49 4PY -0.02401 -0.00068 -0.00630 0.02926 0.00241 50 4PZ 0.00109 -0.00025 0.00556 0.00020 0.00123 51 5PX 0.02035 -0.01421 -0.02115 0.03352 -0.00893 52 5PY 0.04386 0.00274 0.00878 -0.05332 0.01765 53 5PZ -0.00327 0.00194 -0.00045 0.00227 -0.00242 54 6PX 0.01106 -0.00243 -0.00428 -0.02017 -0.00036 55 6PY 0.02189 0.00014 -0.00620 0.00591 0.03747 56 6PZ -0.00514 0.00363 -0.00006 -0.00012 -0.00753 57 7D 0 -0.23140 0.06152 0.02611 0.01513 0.07773 58 7D+1 -0.01215 -0.00753 -0.02892 -0.01054 -0.00831 59 7D-1 -0.08466 0.01350 -0.03250 -0.00253 0.00194 60 7D+2 -0.05559 -0.01483 -0.02989 0.12065 -0.02550 61 7D-2 0.21871 0.03585 0.05178 -0.01261 0.03031 62 8D 0 -0.06306 0.01932 0.00983 0.00259 0.01692 63 8D+1 -0.00425 -0.00181 -0.01060 -0.00465 -0.00350 64 8D-1 -0.02315 0.00366 -0.00895 0.00043 -0.00005 65 8D+2 -0.01593 -0.00598 -0.00882 0.03800 -0.00721 66 8D-2 0.06298 0.00994 0.01578 -0.00454 0.00844 67 4 Ag 1S 0.00346 -0.00156 0.00086 0.00380 0.00326 68 2S -0.10468 0.11186 0.03717 0.36127 0.13218 69 3S -0.00701 0.08624 0.02662 0.05547 0.00966 70 4PX -0.01583 0.02480 0.00130 0.02669 -0.01177 71 4PY 0.01570 0.01936 -0.00016 0.01107 -0.03345 72 4PZ 0.00154 -0.00458 0.00613 -0.00098 0.00613 73 5PX 0.01637 -0.03745 -0.00425 -0.01582 0.02308 74 5PY -0.01865 -0.03378 0.00425 -0.03693 0.04537 75 5PZ -0.00364 0.00968 -0.00902 0.00593 -0.01055 76 6PX 0.00524 -0.02149 -0.00795 0.02517 0.02427 77 6PY -0.00130 -0.00533 -0.00904 0.01696 0.03930 78 6PZ -0.00722 0.00398 0.00497 -0.00046 -0.00621 79 7D 0 -0.06332 0.12999 0.00277 0.05437 0.02613 80 7D+1 -0.01427 0.06323 -0.03395 -0.00174 -0.01947 81 7D-1 0.01726 0.04414 0.02596 0.02733 0.01822 82 7D+2 0.07357 -0.10766 -0.00028 -0.02084 0.11560 83 7D-2 -0.17965 -0.30946 -0.01366 -0.05769 0.04441 84 8D 0 -0.01898 0.03719 0.00287 0.00973 0.00253 85 8D+1 -0.00419 0.01779 -0.00924 -0.00173 -0.00696 86 8D-1 0.00491 0.01180 0.00694 0.00562 0.00282 87 8D+2 0.02037 -0.03056 -0.00058 -0.00323 0.04077 88 8D-2 -0.05194 -0.08837 -0.00461 -0.01452 0.01956 89 5 Ag 1S 0.00367 -0.00334 0.00174 0.00427 -0.00310 90 2S -0.15530 0.09793 0.11386 0.30242 -0.19604 91 3S -0.05169 -0.08883 0.05952 0.09668 -0.07309 92 4PX -0.00217 0.00740 0.02037 -0.04154 -0.05051 93 4PY 0.01896 -0.03323 0.00758 -0.00653 0.00217 94 4PZ -0.00126 0.00261 0.00557 0.00690 0.00723 95 5PX 0.00518 -0.00963 -0.02462 0.05772 0.06742 96 5PY -0.01710 0.04428 0.00174 0.02321 -0.01408 97 5PZ 0.00298 -0.00420 -0.00289 0.00095 -0.01918 98 6PX -0.01122 -0.00086 -0.01389 0.06098 0.06837 99 6PY -0.01493 -0.00486 0.00896 -0.00333 0.00706 100 6PZ 0.00461 0.00187 0.01077 -0.00308 -0.00366 101 7D 0 -0.19534 0.06102 -0.02985 0.01642 -0.02906 102 7D+1 -0.04757 -0.04291 -0.00509 0.01211 -0.00058 103 7D-1 -0.00851 0.04250 0.04259 0.03018 0.01796 104 7D+2 0.14192 0.46565 -0.13558 -0.05715 0.03538 105 7D-2 -0.01009 0.12676 0.04325 -0.09222 -0.09792 106 8D 0 -0.05142 0.01473 -0.00803 -0.00561 0.00138 107 8D+1 -0.01278 -0.01307 -0.00074 0.00365 0.00174 108 8D-1 -0.00027 0.01153 0.01066 0.00663 0.00493 109 8D+2 0.03847 0.13443 -0.04255 -0.02259 0.01293 110 8D-2 -0.00243 0.03677 0.01272 -0.02969 -0.03085 111 6 Ag 1S 0.00328 -0.00109 0.00194 -0.00166 -0.00406 112 2S -0.10581 0.10124 0.21391 -0.01993 -0.32684 113 3S -0.01444 0.08489 0.03700 0.00559 -0.04266 114 4PX 0.01340 -0.02458 -0.00496 -0.02264 0.02201 115 4PY 0.01913 0.01405 -0.01842 0.02905 -0.00053 116 4PZ -0.00173 0.00032 0.00735 0.00169 0.00005 117 5PX -0.01325 0.04251 0.00094 0.03608 -0.00739 118 5PY -0.02764 -0.02380 0.02305 -0.04644 0.02597 119 5PZ 0.00035 0.00135 -0.00900 -0.00278 -0.00775 120 6PX -0.01600 0.02164 -0.00642 0.02623 0.03184 121 6PY 0.00898 0.00312 0.00394 -0.03175 -0.01724 122 6PZ -0.00414 0.00184 0.00246 0.00391 -0.00576 123 7D 0 -0.12143 0.12473 0.02851 -0.01412 -0.04720 124 7D+1 -0.01699 0.00823 0.02845 0.01742 -0.00188 125 7D-1 -0.01974 -0.01992 0.03531 -0.00498 0.00123 126 7D+2 -0.01855 -0.17912 0.06215 -0.11881 0.02892 127 7D-2 0.21339 0.22636 0.01503 0.01556 -0.03339 128 8D 0 -0.03409 0.03468 0.00526 -0.00140 -0.00781 129 8D+1 -0.00555 0.00301 0.00684 0.00547 0.00006 130 8D-1 -0.00542 -0.00587 0.00941 -0.00145 0.00070 131 8D+2 -0.00451 -0.05082 0.02128 -0.04077 0.00699 132 8D-2 0.06012 0.06452 0.00341 0.00641 -0.00749 133 7 Ag 1S 0.00226 -0.00159 0.00213 -0.00425 -0.00068 134 2S -0.09397 0.05136 0.25882 -0.28289 -0.05708 135 3S -0.05526 0.01722 0.06552 -0.03199 -0.04528 136 4PX 0.01182 -0.01018 -0.01729 0.02202 -0.01307 137 4PY -0.01673 -0.00550 0.00790 0.01125 -0.03897 138 4PZ 0.00264 0.00137 0.00548 -0.00050 0.00694 139 5PX -0.02088 0.01252 0.01516 -0.00448 0.02449 140 5PY 0.02776 0.01074 -0.00740 -0.02932 0.07160 141 5PZ -0.00689 -0.00070 -0.00480 -0.00123 -0.01780 142 6PX -0.00490 0.00371 -0.00026 0.00962 -0.01586 143 6PY 0.01927 0.00458 0.00067 -0.03136 -0.01611 144 6PZ -0.00938 0.00395 0.00228 0.00123 0.00657 145 7D 0 -0.11122 0.03498 0.04745 -0.04372 -0.01448 146 7D+1 0.02724 0.00908 0.04047 -0.00380 0.02237 147 7D-1 -0.03337 0.02094 -0.00590 -0.01627 -0.00456 148 7D+2 0.00588 0.00993 0.03428 0.03045 -0.09405 149 7D-2 -0.13101 -0.05387 -0.01894 0.04123 -0.07663 150 8D 0 -0.03091 0.01154 0.01093 -0.00747 -0.00230 151 8D+1 0.00691 0.00322 0.01095 0.00018 0.00499 152 8D-1 -0.00872 0.00575 -0.00169 -0.00340 -0.00154 153 8D+2 0.00081 0.00142 0.01052 0.01000 -0.03027 154 8D-2 -0.03773 -0.01545 -0.00511 0.01252 -0.02501 155 8 N 1S 0.01926 -0.00510 0.04952 0.02562 0.00388 156 2S -0.03944 0.00868 -0.11246 -0.05801 -0.00944 157 3S -0.07355 0.02449 -0.18489 -0.09802 -0.00601 158 4PX 0.00690 0.00347 0.04452 -0.04705 -0.05937 159 4PY 0.04650 -0.00580 0.11710 0.04280 0.00975 160 4PZ 0.16312 -0.05200 0.29765 0.15409 0.03725 161 5PX 0.00913 -0.00069 0.02998 -0.02040 -0.03598 162 5PY 0.01752 -0.00216 0.05588 0.00326 0.01666 163 5PZ 0.07374 -0.02523 0.18390 0.11991 0.04154 164 9 C 1S -0.02282 0.01218 0.00111 -0.01857 0.02325 165 2S 0.05844 -0.02922 -0.00661 0.04305 -0.05578 166 3S 0.06817 -0.05002 0.00006 0.10276 -0.09993 167 4PX 0.09972 0.02778 0.04434 -0.05573 -0.02538 168 4PY 0.01353 -0.02431 -0.10477 0.00079 -0.06966 169 4PZ -0.12063 0.07644 0.00114 -0.08728 0.08724 170 5PX 0.03105 0.01642 0.01968 -0.03529 -0.00655 171 5PY 0.01764 -0.01414 -0.02755 0.02468 -0.00307 172 5PZ -0.02552 0.03331 0.06891 -0.06198 0.06332 173 10 C 1S 0.01524 -0.00508 0.00904 0.00913 -0.00594 174 2S -0.03633 0.01188 -0.01883 -0.02166 0.01586 175 3S -0.05165 0.01654 -0.08159 -0.04267 0.00881 176 4PX 0.12624 0.00190 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1S -0.01858 165 2S 0.05113 166 3S 0.12860 167 4PX 0.00850 168 4PY 0.06184 169 4PZ -0.05508 170 5PX 0.00191 171 5PY 0.09855 172 5PZ -0.10797 173 10 C 1S -0.00746 174 2S 0.01939 175 3S 0.09717 176 4PX -0.02811 177 4PY 0.01107 178 4PZ 0.00324 179 5PX -0.00777 180 5PY -0.01468 181 5PZ 0.00128 182 11 C 1S -0.00944 183 2S 0.02150 184 3S 0.09491 185 4PX -0.02097 186 4PY -0.00702 187 4PZ 0.00170 188 5PX -0.01894 189 5PY -0.03553 190 5PZ 0.01875 191 12 C 1S -0.00866 192 2S 0.01728 193 3S 0.14555 194 4PX 0.05406 195 4PY -0.00094 196 4PZ -0.00651 197 5PX 0.06526 198 5PY -0.05333 199 5PZ -0.07357 200 13 C 1S -0.01234 201 2S 0.04348 202 3S 0.04284 203 4PX -0.02517 204 4PY -0.08682 205 4PZ 0.00210 206 5PX -0.03622 207 5PY -0.08690 208 5PZ -0.12639 209 14 H 1S -0.00799 210 2S -0.03722 211 15 H 1S -0.00260 212 2S -0.08864 213 16 H 1S -0.01056 214 2S -0.03608 215 17 H 1S -0.01154 216 2S -0.05226 217 18 H 1S 0.00019 218 2S -0.07673 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98485 2 2S -0.01312 0.22252 3 3S -0.01914 0.11470 0.11312 4 4PX 0.00048 0.00336 0.00447 1.00748 5 4PY 0.00104 0.02270 0.01645 0.00038 1.00112 6 4PZ 0.00078 -0.00166 -0.00522 -0.00104 -0.00050 7 5PX -0.00324 -0.00300 -0.00765 -0.02123 -0.00078 8 5PY 0.01431 -0.03636 -0.03378 -0.00148 -0.00264 9 5PZ -0.00643 0.02464 0.02051 0.00329 0.00285 10 6PX 0.00067 -0.00386 0.00049 0.01110 0.00012 11 6PY 0.00290 -0.00297 -0.01113 0.00073 -0.00205 12 6PZ 0.00150 -0.00722 -0.00482 -0.00051 -0.00080 13 7D 0 0.00185 0.02949 0.09277 -0.00074 -0.00096 14 7D+1 0.00132 0.00892 0.01153 -0.00006 0.00017 15 7D-1 -0.00144 0.00176 -0.02251 0.00032 -0.00165 16 7D+2 -0.00004 -0.00954 -0.03107 0.00161 -0.00220 17 7D-2 -0.00036 -0.00419 -0.01882 -0.00343 -0.00108 18 8D 0 0.00181 0.00859 0.02439 -0.00012 -0.00032 19 8D+1 -0.00035 0.00462 0.00381 -0.00156 0.00018 20 8D-1 0.00163 -0.00622 -0.01095 0.00001 -0.00182 21 8D+2 0.00079 -0.00487 -0.01059 -0.00035 0.00005 22 8D-2 0.00051 -0.00286 -0.00672 -0.00007 -0.00057 23 2 Ag 1S 0.00213 0.00121 0.01136 0.00001 -0.00059 24 2S 0.00107 0.06836 0.00901 -0.00080 0.01077 25 3S 0.00670 -0.03550 -0.04044 -0.00252 -0.00991 26 4PX 0.00014 0.00575 0.00274 0.00303 0.00035 27 4PY -0.00049 -0.03772 -0.00247 0.00022 -0.00047 28 4PZ 0.00019 0.01044 0.00280 -0.00068 -0.00049 29 5PX -0.00155 -0.00117 -0.00534 -0.00751 -0.00042 30 5PY 0.01264 0.04312 0.00792 -0.00073 0.00358 31 5PZ -0.00138 -0.00586 -0.00685 0.00016 0.00171 32 6PX -0.00077 0.00174 0.00643 0.00282 -0.00102 33 6PY 0.01887 -0.02717 -0.03343 -0.00052 -0.00595 34 6PZ -0.00026 -0.00863 -0.00191 -0.00095 -0.00131 35 7D 0 0.00351 0.00711 0.00894 0.00211 -0.01454 36 7D+1 0.00109 0.01220 0.01890 -0.00023 -0.00058 37 7D-1 0.00024 -0.00462 -0.01140 0.00013 -0.00418 38 7D+2 0.00202 -0.04981 -0.05733 0.00585 -0.02207 39 7D-2 0.00122 -0.00136 -0.00254 -0.00280 -0.00738 40 8D 0 -0.00057 0.00361 0.00455 0.00039 -0.00341 41 8D+1 0.00039 0.00499 0.00586 -0.00044 -0.00020 42 8D-1 -0.00014 0.00028 -0.00329 -0.00014 -0.00054 43 8D+2 -0.00244 -0.01568 -0.01634 0.00124 -0.00458 44 8D-2 -0.00035 0.00034 0.00009 0.00097 -0.00138 45 3 Ag 1S 0.00053 0.00063 -0.00187 -0.00134 0.00016 46 2S 0.00169 0.10429 0.01416 -0.03877 0.00737 47 3S -0.00173 0.00757 -0.02404 -0.02030 0.00146 48 4PX 0.00052 0.01665 0.00297 0.00081 0.00103 49 4PY -0.00012 -0.00346 -0.00223 0.00075 -0.00037 50 4PZ 0.00003 0.00075 0.00249 0.00035 -0.00004 51 5PX -0.00403 -0.01861 -0.00319 -0.00551 -0.00055 52 5PY 0.00409 0.00956 -0.00265 -0.00307 -0.00024 53 5PZ -0.00024 0.00016 -0.00211 -0.00151 0.00032 54 6PX 0.00171 0.00848 0.00916 0.00409 0.00097 55 6PY -0.00211 0.00162 -0.00360 -0.01089 -0.00080 56 6PZ -0.00066 -0.00059 -0.00046 0.00031 0.00021 57 7D 0 0.00079 -0.00903 -0.04602 0.01149 -0.00385 58 7D+1 0.00012 -0.00300 -0.01194 0.00170 -0.00088 59 7D-1 0.00004 -0.00044 -0.00703 -0.00046 0.00004 60 7D+2 -0.00175 0.00708 0.03646 -0.01152 0.01114 61 7D-2 -0.00112 -0.02366 -0.08027 0.01552 0.00364 62 8D 0 -0.00114 -0.00191 -0.01197 0.00274 -0.00047 63 8D+1 -0.00019 -0.00148 -0.00320 0.00079 -0.00027 64 8D-1 0.00029 -0.00058 -0.00214 -0.00012 -0.00003 65 8D+2 0.00122 0.00041 0.00945 -0.00229 0.00220 66 8D-2 -0.00196 -0.00634 -0.02204 0.00269 0.00105 67 4 Ag 1S 0.00117 0.00141 0.00670 0.00060 -0.00052 68 2S 0.00004 -0.00382 0.00525 0.00574 -0.00034 69 3S 0.00328 0.01142 0.01449 0.01625 -0.00270 70 4PX -0.00048 -0.00506 -0.00598 0.00056 0.00070 71 4PY 0.00012 -0.00863 0.00333 0.00428 -0.00018 72 4PZ 0.00000 0.00223 -0.00020 -0.00077 -0.00006 73 5PX -0.00053 0.00640 0.00605 -0.00118 0.00001 74 5PY 0.00224 0.01461 0.00030 -0.00664 -0.00066 75 5PZ -0.00014 -0.00428 -0.00049 0.00227 -0.00009 76 6PX -0.00111 -0.00418 -0.00449 -0.00401 -0.00012 77 6PY -0.00227 0.00180 -0.00086 -0.01156 0.00034 78 6PZ 0.00042 0.00115 0.00098 0.00159 0.00018 79 7D 0 -0.00008 0.00378 0.01423 -0.00167 0.00029 80 7D+1 -0.00025 -0.00456 0.00487 0.00039 0.00068 81 7D-1 -0.00023 0.00309 0.00130 -0.00084 -0.00030 82 7D+2 0.00071 0.01478 0.00845 -0.00400 -0.00261 83 7D-2 0.00056 0.00601 0.01544 0.00127 -0.00115 84 8D 0 -0.00045 0.00131 0.00407 -0.00070 0.00029 85 8D+1 -0.00012 -0.00130 0.00116 -0.00001 0.00025 86 8D-1 -0.00010 0.00043 0.00051 -0.00013 -0.00011 87 8D+2 0.00015 0.00587 0.00288 -0.00122 -0.00065 88 8D-2 -0.00026 0.00358 0.00525 -0.00032 0.00006 89 5 Ag 1S 0.00147 -0.00152 0.00644 0.00012 -0.00023 90 2S -0.00234 -0.07178 -0.02084 0.00188 0.00265 91 3S 0.01256 -0.03864 -0.02197 0.00178 0.00001 92 4PX -0.00027 -0.00392 -0.00302 -0.00332 0.00039 93 4PY 0.00026 -0.00453 -0.00741 0.00040 -0.00250 94 4PZ 0.00013 0.00258 0.00301 0.00019 0.00014 95 5PX 0.00007 0.00922 0.01013 0.00862 -0.00057 96 5PY 0.00138 -0.00122 -0.00060 -0.00014 0.00464 97 5PZ -0.00007 -0.00745 -0.00279 -0.00037 -0.00048 98 6PX -0.00160 -0.00121 -0.00618 -0.01806 0.00006 99 6PY 0.00216 0.00499 0.00255 -0.00176 0.00042 100 6PZ -0.00065 0.00353 0.00245 0.00237 0.00026 101 7D 0 0.00056 0.00770 0.05036 -0.00026 0.00242 102 7D+1 0.00009 -0.00223 0.00061 -0.00049 0.00003 103 7D-1 0.00037 0.00739 0.00501 -0.00037 0.00003 104 7D+2 0.00102 0.02784 0.03930 -0.00118 0.00411 105 7D-2 0.00010 0.00593 0.00124 0.00061 0.00085 106 8D 0 0.00057 0.00667 0.01622 -0.00016 0.00027 107 8D+1 0.00004 -0.00011 0.00047 -0.00012 0.00001 108 8D-1 0.00027 0.00225 0.00195 -0.00008 -0.00004 109 8D+2 0.00082 0.01015 0.01239 -0.00035 0.00055 110 8D-2 0.00006 0.00226 0.00114 0.00073 0.00020 111 6 Ag 1S 0.00127 -0.00006 0.00451 -0.00068 -0.00050 112 2S -0.00176 -0.03939 -0.02293 -0.00765 0.00199 113 3S 0.00093 -0.00636 -0.00961 -0.01462 -0.00309 114 4PX 0.00052 0.00732 0.00529 0.00072 -0.00045 115 4PY 0.00005 -0.01202 -0.00158 -0.00340 -0.00074 116 4PZ 0.00002 0.00154 -0.00009 0.00033 0.00008 117 5PX -0.00025 -0.00479 -0.00355 -0.00049 -0.00011 118 5PY 0.00280 0.02552 0.01169 0.00570 -0.00013 119 5PZ -0.00045 -0.00404 -0.00233 -0.00100 -0.00005 120 6PX 0.00079 0.00583 0.00263 -0.00641 -0.00008 121 6PY -0.00082 0.00770 0.00965 0.01092 0.00040 122 6PZ 0.00006 -0.00194 -0.00210 -0.00085 0.00018 123 7D 0 -0.00026 0.00439 0.01009 0.00153 0.00045 124 7D+1 -0.00036 0.00097 -0.00137 -0.00018 -0.00008 125 7D-1 -0.00016 0.00386 0.00282 0.00021 -0.00055 126 7D+2 0.00116 0.02110 0.01689 0.00331 -0.00248 127 7D-2 -0.00065 -0.00201 -0.01818 0.00218 0.00122 128 8D 0 -0.00045 0.00207 0.00338 0.00069 0.00034 129 8D+1 -0.00022 0.00023 -0.00038 -0.00004 -0.00004 130 8D-1 -0.00019 0.00120 0.00085 0.00016 -0.00010 131 8D+2 0.00004 0.00807 0.00589 0.00110 -0.00041 132 8D-2 0.00015 -0.00102 -0.00592 0.00019 0.00001 133 7 Ag 1S 0.00095 0.00201 -0.00194 0.00095 0.00030 134 2S 0.00322 0.13690 0.06521 0.03180 0.01315 135 3S 0.00131 0.01461 -0.00324 0.01243 0.00120 136 4PX -0.00044 -0.01621 -0.00443 0.00029 -0.00073 137 4PY -0.00043 -0.01294 -0.00714 -0.00120 -0.00030 138 4PZ 0.00009 0.00310 0.00130 -0.00029 -0.00002 139 5PX 0.00357 0.01312 -0.00150 -0.00462 -0.00032 140 5PY 0.00564 0.02758 0.01067 0.00315 -0.00065 141 5PZ -0.00044 -0.00520 -0.00062 0.00166 0.00019 142 6PX -0.00097 -0.01025 -0.00945 0.00177 -0.00096 143 6PY -0.00132 0.00264 0.00163 0.01264 -0.00027 144 6PZ -0.00069 0.00524 0.00343 -0.00124 0.00075 145 7D 0 0.00053 -0.01334 -0.05442 -0.00897 -0.00568 146 7D+1 0.00007 -0.00188 -0.00742 -0.00420 -0.00389 147 7D-1 -0.00028 -0.00538 -0.00718 -0.00397 -0.00073 148 7D+2 -0.00213 -0.00386 0.00667 0.00064 0.01329 149 7D-2 -0.00035 0.02428 0.08084 0.01854 0.00584 150 8D 0 -0.00098 -0.00474 -0.01543 -0.00223 -0.00119 151 8D+1 -0.00023 -0.00134 -0.00223 -0.00077 -0.00088 152 8D-1 -0.00007 -0.00214 -0.00233 -0.00073 -0.00016 153 8D+2 0.00053 -0.00295 0.00124 0.00007 0.00275 154 8D-2 0.00220 0.00525 0.02157 0.00341 0.00086 155 8 N 1S -0.00032 0.00506 0.00969 -0.00063 -0.00046 156 2S 0.00060 -0.01195 -0.01561 0.00169 0.00060 157 3S 0.00138 -0.01624 -0.02184 0.00143 0.00261 158 4PX 0.00025 0.00545 0.01183 0.00536 -0.00084 159 4PY -0.00015 -0.00253 -0.03842 0.00230 0.00000 160 4PZ 0.00262 0.02589 0.03848 -0.00166 -0.00458 161 5PX 0.00034 0.00093 0.00240 0.00422 -0.00033 162 5PY -0.00202 0.01477 0.01024 -0.00027 0.00109 163 5PZ 0.00205 0.01544 0.00982 -0.00286 -0.00124 164 9 C 1S 0.00051 0.00761 0.00532 0.00127 0.00031 165 2S -0.00186 -0.02258 -0.01764 -0.00264 -0.00065 166 3S -0.01175 -0.05489 -0.04856 -0.00608 -0.00492 167 4PX 0.00090 -0.00200 -0.01559 -0.00583 -0.00110 168 4PY -0.00316 -0.01550 0.01958 -0.00490 -0.00055 169 4PZ 0.00422 0.01292 0.00776 0.00677 -0.00112 170 5PX 0.00104 0.00926 0.00361 -0.00413 0.00120 171 5PY -0.00364 -0.01547 -0.01530 -0.00521 -0.00109 172 5PZ -0.00289 0.06286 0.03753 0.00072 0.00703 173 10 C 1S -0.00034 0.00022 -0.00071 -0.00018 0.00005 174 2S 0.00028 0.00207 0.00163 0.00023 0.00030 175 3S 0.00517 -0.02014 -0.00834 0.00013 -0.00171 176 4PX 0.00024 0.00723 0.00680 0.00602 0.00035 177 4PY -0.00090 -0.00540 -0.01515 0.00099 -0.00058 178 4PZ -0.00007 0.00350 0.00573 -0.00282 0.00002 179 5PX 0.00045 -0.00265 -0.00015 0.00360 -0.00059 180 5PY -0.00094 -0.00008 -0.00135 0.00256 -0.00069 181 5PZ -0.00367 0.00866 -0.00088 -0.00455 0.00072 182 11 C 1S -0.00061 -0.00046 0.00290 0.00007 -0.00003 183 2S 0.00055 0.00017 -0.00270 -0.00026 0.00032 184 3S -0.00133 -0.00574 -0.00198 0.00224 -0.00052 185 4PX -0.00006 0.00503 0.00078 0.00227 0.00036 186 4PY 0.00001 0.00045 0.01245 0.00017 0.00019 187 4PZ -0.00025 -0.00376 -0.00932 0.00019 -0.00048 188 5PX -0.00064 0.00783 0.00449 0.00151 0.00084 189 5PY 0.00164 -0.00572 0.00146 0.00270 -0.00007 190 5PZ -0.00025 0.00524 0.00360 -0.00005 0.00162 191 12 C 1S 0.00014 0.00206 0.00287 -0.00004 -0.00023 192 2S -0.00052 -0.00576 -0.00864 0.00006 0.00053 193 3S -0.00028 -0.00273 0.00164 0.00063 0.00209 194 4PX -0.00043 -0.00459 0.00405 -0.00715 -0.00001 195 4PY 0.00038 0.00046 -0.01186 -0.00173 -0.00028 196 4PZ 0.00082 0.00908 0.02706 0.00057 -0.00155 197 5PX -0.00038 -0.00616 -0.00301 -0.00658 -0.00033 198 5PY 0.00169 -0.00344 -0.00691 -0.00101 -0.00094 199 5PZ 0.00137 0.00057 0.00456 0.00129 -0.00092 200 13 C 1S -0.00049 -0.00350 0.00016 0.00038 0.00029 201 2S 0.00059 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0.07088 213 16 H 1S -0.00945 -0.00586 0.10100 214 2S -0.00612 -0.00177 0.07197 0.06495 215 17 H 1S 0.00257 0.00269 -0.00506 -0.00987 0.10469 216 2S 0.00013 0.00203 -0.01094 -0.01725 0.06037 217 18 H 1S -0.00325 -0.01013 0.00283 0.00121 -0.01135 218 2S -0.01105 -0.01337 0.00396 0.00602 -0.00029 216 217 218 216 2S 0.04869 217 18 H 1S -0.00114 0.10647 218 2S 0.00519 0.06026 0.05290 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98486 2 2S -0.01251 0.23087 3 3S -0.01874 0.12916 0.12120 4 4PX 0.00027 -0.00142 -0.00140 1.00155 5 4PY 0.00105 0.02330 0.01766 0.00012 1.00122 6 4PZ 0.00083 -0.00056 -0.00387 0.00010 -0.00044 7 5PX -0.00264 0.01140 0.00772 -0.00682 0.00009 8 5PY 0.01424 -0.03747 -0.03534 -0.00080 -0.00284 9 5PZ -0.00648 0.02184 0.01818 0.00041 0.00271 10 6PX 0.00051 -0.00578 -0.00376 0.00650 0.00000 11 6PY 0.00282 -0.00676 -0.01310 0.00049 -0.00230 12 6PZ 0.00148 -0.00698 -0.00492 -0.00055 -0.00077 13 7D 0 0.00193 0.03009 0.09266 0.00145 -0.00106 14 7D+1 0.00125 0.00761 0.01141 -0.00116 0.00002 15 7D-1 -0.00149 0.00094 -0.02348 -0.00042 -0.00162 16 7D+2 0.00020 -0.00563 -0.02376 0.00036 -0.00175 17 7D-2 -0.00007 -0.00068 -0.01564 -0.00060 -0.00129 18 8D 0 0.00185 0.00909 0.02456 0.00039 -0.00026 19 8D+1 -0.00035 0.00523 0.00479 -0.00121 0.00024 20 8D-1 0.00159 -0.00650 -0.01146 -0.00008 -0.00182 21 8D+2 0.00087 -0.00465 -0.00896 -0.00036 0.00003 22 8D-2 0.00060 -0.00221 -0.00615 0.00046 -0.00060 23 2 Ag 1S 0.00212 0.00137 0.01131 0.00001 -0.00057 24 2S 0.00120 0.07273 0.01718 -0.00051 0.01140 25 3S 0.00675 -0.03280 -0.04244 -0.00042 -0.01016 26 4PX 0.00013 0.00566 0.00248 0.00304 0.00040 27 4PY -0.00069 -0.04082 -0.00592 0.00009 -0.00061 28 4PZ 0.00022 0.01118 0.00428 -0.00068 -0.00039 29 5PX -0.00148 -0.00091 -0.00366 -0.00653 -0.00056 30 5PY 0.01291 0.05167 0.01373 -0.00111 0.00410 31 5PZ -0.00138 -0.00740 -0.00823 0.00045 0.00151 32 6PX -0.00091 -0.00031 0.00318 -0.00089 -0.00098 33 6PY 0.01894 -0.02352 -0.03269 0.00033 -0.00585 34 6PZ -0.00023 -0.00905 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-0.00001 16 7D+2 1.66502 0.83133 0.83369 -0.00236 17 7D-2 1.68071 0.84012 0.84059 -0.00047 18 8D 0 0.28942 0.14479 0.14462 0.00017 19 8D+1 0.30378 0.15241 0.15138 0.00103 20 8D-1 0.30386 0.15196 0.15190 0.00006 21 8D+2 0.29493 0.14799 0.14694 0.00105 22 8D-2 0.29640 0.14854 0.14786 0.00068 23 2 Ag 1S 1.98319 0.99160 0.99159 0.00001 24 2S 0.63178 0.31101 0.32077 -0.00975 25 3S -0.50447 -0.24999 -0.25448 0.00449 26 4PX 1.99879 0.99940 0.99939 0.00001 27 4PY 1.99805 0.99903 0.99902 0.00001 28 4PZ 1.99958 0.99980 0.99978 0.00002 29 5PX 0.26443 0.12774 0.13669 -0.00895 30 5PY 0.20166 0.09413 0.10753 -0.01340 31 5PZ 0.12597 0.06149 0.06449 -0.00300 32 6PX -0.06269 -0.02881 -0.03388 0.00507 33 6PY -0.00379 -0.00613 0.00234 -0.00847 34 6PZ -0.00202 -0.00156 -0.00046 -0.00110 35 7D 0 1.69039 0.84534 0.84505 0.00029 36 7D+1 1.68964 0.84541 0.84423 0.00118 37 7D-1 1.68424 0.84273 0.84151 0.00121 38 7D+2 1.63035 0.81567 0.81467 0.00100 39 7D-2 1.65569 0.84168 0.81401 0.02767 40 8D 0 0.26973 0.13443 0.13530 -0.00088 41 8D+1 0.29027 0.14466 0.14561 -0.00095 42 8D-1 0.30071 0.14989 0.15083 -0.00094 43 8D+2 0.30539 0.15234 0.15305 -0.00071 44 8D-2 0.29564 0.14232 0.15332 -0.01099 45 3 Ag 1S 1.98720 0.99359 0.99361 -0.00003 46 2S 0.78876 0.47134 0.31742 0.15391 47 3S 0.26124 0.18411 0.07713 0.10698 48 4PX 1.99768 0.99879 0.99889 -0.00011 49 4PY 1.99789 0.99891 0.99898 -0.00008 50 4PZ 1.99780 0.99886 0.99894 -0.00008 51 5PX 0.05100 0.02637 0.02462 0.00175 52 5PY 0.09408 0.06040 0.03368 0.02671 53 5PZ 0.02429 0.01243 0.01185 0.00058 54 6PX -0.01682 -0.00826 -0.00856 0.00030 55 6PY 0.03095 0.02526 0.00568 0.01958 56 6PZ 0.00522 0.00245 0.00278 -0.00033 57 7D 0 1.68415 0.84096 0.84319 -0.00224 58 7D+1 1.68824 0.84294 0.84530 -0.00236 59 7D-1 1.68784 0.84268 0.84516 -0.00248 60 7D+2 1.67208 0.83477 0.83731 -0.00254 61 7D-2 1.66388 0.83076 0.83312 -0.00235 62 8D 0 0.29672 0.14950 0.14722 0.00228 63 8D+1 0.30076 0.15155 0.14922 0.00233 64 8D-1 0.30299 0.15277 0.15022 0.00255 65 8D+2 0.29780 0.15024 0.14756 0.00269 66 8D-2 0.29800 0.15039 0.14761 0.00278 67 4 Ag 1S 1.98542 0.99269 0.99273 -0.00004 68 2S 0.80613 0.45187 0.35426 0.09760 69 3S 0.13454 0.09178 0.04276 0.04902 70 4PX 1.99751 0.99872 0.99878 -0.00006 71 4PY 1.99786 0.99893 0.99893 0.00000 72 4PZ 1.99782 0.99888 0.99893 -0.00005 73 5PX 0.04562 0.02269 0.02293 -0.00025 74 5PY 0.09901 0.06663 0.03238 0.03425 75 5PZ 0.02759 0.01459 0.01300 0.00159 76 6PX 0.01687 0.00822 0.00865 -0.00044 77 6PY 0.05808 0.04068 0.01739 0.02329 78 6PZ 0.00260 0.00127 0.00133 -0.00005 79 7D 0 1.68397 0.84127 0.84270 -0.00142 80 7D+1 1.68579 0.84215 0.84364 -0.00149 81 7D-1 1.68880 0.84339 0.84541 -0.00203 82 7D+2 1.66631 0.83257 0.83374 -0.00117 83 7D-2 1.66713 0.83282 0.83431 -0.00148 84 8D 0 0.29820 0.14976 0.14843 0.00133 85 8D+1 0.30202 0.15175 0.15027 0.00148 86 8D-1 0.30210 0.15200 0.15010 0.00189 87 8D+2 0.29720 0.14958 0.14762 0.00196 88 8D-2 0.29780 0.14983 0.14797 0.00185 89 5 Ag 1S 1.98289 0.99144 0.99145 -0.00001 90 2S 0.82307 0.40950 0.41357 -0.00406 91 3S 0.23424 0.10871 0.12553 -0.01682 92 4PX 1.99775 0.99900 0.99875 0.00025 93 4PY 1.99768 0.99883 0.99885 -0.00002 94 4PZ 1.99790 0.99895 0.99895 0.00000 95 5PX 0.19983 0.13990 0.05994 0.07996 96 5PY 0.06580 0.03240 0.03339 -0.00099 97 5PZ 0.04536 0.02308 0.02228 0.00080 98 6PX 0.09839 0.01716 0.08122 -0.06406 99 6PY 0.01096 0.00576 0.00519 0.00057 100 6PZ 0.00000 -0.00047 0.00047 -0.00093 101 7D 0 1.68205 0.84085 0.84120 -0.00035 102 7D+1 1.68171 0.84012 0.84159 -0.00147 103 7D-1 1.69083 0.84531 0.84552 -0.00022 104 7D+2 1.65127 0.82459 0.82668 -0.00208 105 7D-2 1.67690 0.83755 0.83935 -0.00180 106 8D 0 0.30082 0.15060 0.15022 0.00038 107 8D+1 0.30279 0.15188 0.15091 0.00097 108 8D-1 0.29785 0.14900 0.14885 0.00015 109 8D+2 0.29873 0.14980 0.14893 0.00087 110 8D-2 0.30014 0.15060 0.14953 0.00107 111 6 Ag 1S 1.98565 0.99281 0.99284 -0.00003 112 2S 0.82570 0.47016 0.35554 0.11463 113 3S 0.13989 0.10886 0.03103 0.07783 114 4PX 1.99746 0.99869 0.99877 -0.00008 115 4PY 1.99779 0.99886 0.99893 -0.00007 116 4PZ 1.99783 0.99889 0.99895 -0.00006 117 5PX 0.05015 0.02514 0.02501 0.00013 118 5PY 0.08555 0.05086 0.03470 0.01616 119 5PZ 0.02184 0.01143 0.01042 0.00101 120 6PX 0.03155 0.01431 0.01724 -0.00294 121 6PY 0.03888 0.02769 0.01119 0.01651 122 6PZ 0.00022 0.00039 -0.00017 0.00056 123 7D 0 1.68484 0.84157 0.84327 -0.00170 124 7D+1 1.68459 0.84142 0.84317 -0.00175 125 7D-1 1.68767 0.84289 0.84478 -0.00189 126 7D+2 1.66743 0.83285 0.83458 -0.00173 127 7D-2 1.66417 0.83117 0.83300 -0.00183 128 8D 0 0.29773 0.14964 0.14809 0.00155 129 8D+1 0.30278 0.15227 0.15051 0.00176 130 8D-1 0.30269 0.15229 0.15039 0.00190 131 8D+2 0.29617 0.14912 0.14706 0.00206 132 8D-2 0.29972 0.15089 0.14883 0.00206 133 7 Ag 1S 1.98696 0.99347 0.99349 -0.00001 134 2S 0.75943 0.41972 0.33971 0.08001 135 3S 0.19711 0.11889 0.07822 0.04068 136 4PX 1.99764 0.99879 0.99885 -0.00006 137 4PY 1.99793 0.99898 0.99895 0.00003 138 4PZ 1.99783 0.99889 0.99894 -0.00004 139 5PX 0.04726 0.02366 0.02360 0.00006 140 5PY 0.12676 0.08344 0.04332 0.04011 141 5PZ 0.02044 0.01028 0.01016 0.00013 142 6PX -0.00734 -0.00306 -0.00428 0.00122 143 6PY 0.02261 0.02421 -0.00160 0.02580 144 6PZ 0.00034 0.00024 0.00010 0.00014 145 7D 0 1.68577 0.84225 0.84352 -0.00126 146 7D+1 1.68813 0.84341 0.84472 -0.00132 147 7D-1 1.68757 0.84291 0.84466 -0.00175 148 7D+2 1.66935 0.83376 0.83559 -0.00183 149 7D-2 1.66929 0.83405 0.83525 -0.00120 150 8D 0 0.29742 0.14935 0.14807 0.00128 151 8D+1 0.30229 0.15178 0.15051 0.00127 152 8D-1 0.30261 0.15213 0.15048 0.00164 153 8D+2 0.29700 0.14942 0.14759 0.00183 154 8D-2 0.29739 0.14944 0.14795 0.00150 155 8 N 1S 1.99874 0.99937 0.99937 0.00000 156 2S 0.85936 0.42972 0.42964 0.00008 157 3S 0.75484 0.37765 0.37719 0.00046 158 4PX 0.86343 0.43718 0.42625 0.01093 159 4PY 0.97731 0.48893 0.48838 0.00054 160 4PZ 1.13344 0.56648 0.56696 -0.00048 161 5PX 0.32801 0.16536 0.16265 0.00271 162 5PY -0.05705 -0.02872 -0.02833 -0.00039 163 5PZ 0.30460 0.15232 0.15228 0.00004 164 9 C 1S 1.99821 0.99911 0.99911 0.00000 165 2S 0.77102 0.38512 0.38590 -0.00077 166 3S 0.46507 0.23337 0.23169 0.00168 167 4PX 0.73856 0.36907 0.36949 -0.00042 168 4PY 0.85585 0.42746 0.42839 -0.00093 169 4PZ 0.95113 0.47499 0.47613 -0.00114 170 5PX 0.21836 0.11207 0.10629 0.00578 171 5PY -0.00088 -0.00016 -0.00072 0.00057 172 5PZ -0.09057 -0.04359 -0.04698 0.00339 173 10 C 1S 1.99824 0.99912 0.99912 0.00000 174 2S 0.74176 0.37135 0.37040 0.00095 175 3S 0.57691 0.28987 0.28704 0.00283 176 4PX 0.75208 0.38526 0.36681 0.01845 177 4PY 0.93732 0.46925 0.46807 0.00118 178 4PZ 0.91204 0.45638 0.45566 0.00072 179 5PX 0.22700 0.11499 0.11201 0.00298 180 5PY 0.11838 0.05954 0.05884 0.00070 181 5PZ -0.02141 -0.01052 -0.01090 0.00038 182 11 C 1S 1.99818 0.99909 0.99909 0.00000 183 2S 0.75418 0.37679 0.37738 -0.00059 184 3S 0.48633 0.24243 0.24390 -0.00147 185 4PX 0.73257 0.36362 0.36895 -0.00533 186 4PY 0.92908 0.46398 0.46511 -0.00113 187 4PZ 0.95856 0.47898 0.47958 -0.00060 188 5PX 0.20604 0.10162 0.10442 -0.00280 189 5PY -0.02366 -0.01201 -0.01165 -0.00036 190 5PZ 0.12068 0.06017 0.06051 -0.00035 191 12 C 1S 1.99820 0.99910 0.99910 0.00000 192 2S 0.74749 0.37433 0.37317 0.00116 193 3S 0.51025 0.25686 0.25339 0.00348 194 4PX 0.76201 0.39411 0.36791 0.02620 195 4PY 0.92875 0.46560 0.46315 0.00246 196 4PZ 0.93155 0.46643 0.46513 0.00130 197 5PX 0.24308 0.12632 0.11676 0.00956 198 5PY 0.01782 0.00940 0.00842 0.00098 199 5PZ 0.05732 0.02905 0.02827 0.00078 200 13 C 1S 1.99815 0.99908 0.99908 0.00000 201 2S 0.75980 0.37964 0.38016 -0.00053 202 3S 0.48446 0.24140 0.24307 -0.00167 203 4PX 0.74457 0.36791 0.37666 -0.00875 204 4PY 0.94603 0.47286 0.47317 -0.00031 205 4PZ 0.89472 0.44665 0.44807 -0.00141 206 5PX 0.19618 0.09703 0.09915 -0.00212 207 5PY 0.11400 0.05659 0.05742 -0.00083 208 5PZ 0.03047 0.01471 0.01576 -0.00105 209 14 H 1S 0.51963 0.25990 0.25973 0.00018 210 2S 0.23718 0.11879 0.11839 0.00041 211 15 H 1S 0.53483 0.26773 0.26710 0.00063 212 2S 0.27999 0.13934 0.14065 -0.00130 213 16 H 1S 0.50146 0.25044 0.25102 -0.00058 214 2S 0.30838 0.15364 0.15475 -0.00111 215 17 H 1S 0.52012 0.25962 0.26050 -0.00088 216 2S 0.24546 0.12168 0.12378 -0.00210 217 18 H 1S 0.52185 0.26105 0.26080 0.00025 218 2S 0.23591 0.11815 0.11775 0.00040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.995023 -0.026053 0.104888 0.019742 -0.024122 0.019936 2 Ag -0.026053 18.721515 -0.028483 -0.024685 -0.139372 -0.007005 3 Ag 0.104888 -0.028483 18.879178 0.120157 0.095003 0.007619 4 Ag 0.019742 -0.024685 0.120157 18.792623 0.163847 0.022250 5 Ag -0.024122 -0.139372 0.095003 0.163847 19.059797 0.129092 6 Ag 0.019936 -0.007005 0.007619 0.022250 0.129092 18.761119 7 Ag 0.158533 -0.038823 -0.017066 0.000499 0.081614 0.131615 8 N -0.031689 0.083975 -0.020251 -0.016249 -0.054500 0.000357 9 C -0.143400 -0.010818 -0.005892 -0.006015 0.007711 -0.003692 10 C -0.004439 0.012541 -0.007632 -0.003805 -0.003497 -0.001922 11 C -0.002416 -0.005377 -0.000517 -0.000284 0.001763 0.000046 12 C -0.002542 0.006340 -0.001727 -0.000586 -0.002974 -0.000211 13 C 0.006741 -0.036910 0.001136 -0.012635 -0.017860 0.001207 14 H -0.000031 0.001414 -0.000030 -0.000098 -0.000289 -0.000005 15 H 0.128931 -0.054628 -0.014798 0.000949 -0.002197 0.002501 16 H 0.004076 0.002667 -0.000372 0.000326 0.000668 0.000282 17 H 0.000059 0.002408 0.000090 -0.000254 0.000026 -0.000220 18 H -0.000340 -0.016150 0.000450 0.002575 0.042221 -0.002636 7 8 9 10 11 12 1 Ag 0.158533 -0.031689 -0.143400 -0.004439 -0.002416 -0.002542 2 Ag -0.038823 0.083975 -0.010818 0.012541 -0.005377 0.006340 3 Ag -0.017066 -0.020251 -0.005892 -0.007632 -0.000517 -0.001727 4 Ag 0.000499 -0.016249 -0.006015 -0.003805 -0.000284 -0.000586 5 Ag 0.081614 -0.054500 0.007711 -0.003497 0.001763 -0.002974 6 Ag 0.131615 0.000357 -0.003692 -0.001922 0.000046 -0.000211 7 Ag 18.742581 -0.004510 -0.015769 0.000262 0.001223 -0.000476 8 N -0.004510 6.534310 0.370071 -0.055835 -0.033627 -0.049127 9 C -0.015769 0.370071 5.307943 0.404746 -0.052612 -0.035320 10 C 0.000262 -0.055835 0.404746 5.210380 0.508671 -0.053225 11 C 0.001223 -0.033627 -0.052612 0.508671 5.020046 0.511455 12 C -0.000476 -0.049127 -0.035320 -0.053225 0.511455 5.118332 13 C 0.001976 0.482888 -0.165057 -0.022038 -0.071087 0.465101 14 H -0.000115 -0.000088 0.002661 -0.023865 0.322923 -0.024043 15 H 0.002491 -0.031226 0.266783 -0.037819 0.003953 -0.001094 16 H -0.001326 0.004264 -0.021387 0.317270 -0.027204 0.003273 17 H 0.000170 0.003623 0.001304 0.003590 -0.019985 0.316501 18 H 0.000910 -0.019714 0.005494 -0.001068 0.004996 -0.053195 13 14 15 16 17 18 1 Ag 0.006741 -0.000031 0.128931 0.004076 0.000059 -0.000340 2 Ag -0.036910 0.001414 -0.054628 0.002667 0.002408 -0.016150 3 Ag 0.001136 -0.000030 -0.014798 -0.000372 0.000090 0.000450 4 Ag -0.012635 -0.000098 0.000949 0.000326 -0.000254 0.002575 5 Ag -0.017860 -0.000289 -0.002197 0.000668 0.000026 0.042221 6 Ag 0.001207 -0.000005 0.002501 0.000282 -0.000220 -0.002636 7 Ag 0.001976 -0.000115 0.002491 -0.001326 0.000170 0.000910 8 N 0.482888 -0.000088 -0.031226 0.004264 0.003623 -0.019714 9 C -0.165057 0.002661 0.266783 -0.021387 0.001304 0.005494 10 C -0.022038 -0.023865 -0.037819 0.317270 0.003590 -0.001068 11 C -0.071087 0.322923 0.003953 -0.027204 -0.019985 0.004996 12 C 0.465101 -0.024043 -0.001094 0.003273 0.316501 -0.053195 13 C 5.229279 0.003977 0.006901 0.000911 -0.015920 0.309787 14 H 0.003977 0.478434 -0.000070 -0.002613 -0.001285 -0.000069 15 H 0.006901 -0.000070 0.545388 -0.001139 0.000002 -0.000112 16 H 0.000911 -0.002613 -0.001139 0.530238 -0.000090 0.000005 17 H -0.015920 -0.001285 0.000002 -0.000090 0.474189 0.001371 18 H 0.309787 -0.000069 -0.000112 0.000005 0.001371 0.483231 Mulliken atomic charges: 1 1 Ag -0.202896 2 Ag 0.557445 3 Ag -0.111754 4 Ag -0.058357 5 Ag -0.336930 6 Ag -0.060332 7 Ag -0.043788 8 N -0.162674 9 C 0.093250 10 C -0.242314 11 C -0.161966 12 C -0.196481 13 C -0.168396 14 H 0.243190 15 H 0.185184 16 H 0.190151 17 H 0.234423 18 H 0.242245 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.202896 2 Ag 0.557445 3 Ag -0.111754 4 Ag -0.058357 5 Ag -0.336930 6 Ag -0.060332 7 Ag -0.043788 8 N -0.162674 9 C 0.278434 10 C -0.052163 11 C 0.081224 12 C 0.037942 13 C 0.073849 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ag -0.012816 -0.016711 0.002451 -0.001416 0.002744 -0.002652 2 Ag -0.016711 0.031853 -0.004041 -0.004604 -0.008460 -0.001402 3 Ag 0.002451 -0.004041 0.359755 -0.019732 0.000052 0.000955 4 Ag -0.001416 -0.004604 -0.019732 0.232588 0.025882 -0.026942 5 Ag 0.002744 -0.008460 0.000052 0.025882 -0.017545 -0.008411 6 Ag -0.002652 -0.001402 0.000955 -0.026942 -0.008411 0.264104 7 Ag 0.054743 -0.015949 -0.024497 -0.001629 -0.003867 -0.003543 8 N 0.000378 -0.000508 -0.004745 0.003360 0.001552 0.000634 9 C 0.007481 0.001964 0.012200 0.001207 0.000669 -0.000178 10 C 0.000335 0.000099 -0.003236 -0.000066 -0.000255 0.000049 11 C 0.000513 0.000092 -0.001022 -0.000103 -0.000276 0.000228 12 C -0.000118 -0.000952 0.000811 -0.001059 0.001254 -0.001073 13 C -0.000191 0.001200 -0.000361 -0.002524 -0.000611 0.002264 14 H -0.000008 -0.000005 0.000017 -0.000003 0.000000 -0.000001 15 H 0.000698 -0.000977 -0.008700 -0.000086 -0.000040 0.000187 16 H -0.000192 0.000057 0.000139 -0.000015 -0.000010 -0.000004 17 H -0.000002 0.000023 -0.000003 0.000046 -0.000031 -0.000004 18 H 0.000028 0.000134 -0.000180 0.000890 -0.000443 -0.000145 7 8 9 10 11 12 1 Ag 0.054743 0.000378 0.007481 0.000335 0.000513 -0.000118 2 Ag -0.015949 -0.000508 0.001964 0.000099 0.000092 -0.000952 3 Ag -0.024497 -0.004745 0.012200 -0.003236 -0.001022 0.000811 4 Ag -0.001629 0.003360 0.001207 -0.000066 -0.000103 -0.001059 5 Ag -0.003867 0.001552 0.000669 -0.000255 -0.000276 0.001254 6 Ag -0.003543 0.000634 -0.000178 0.000049 0.000228 -0.001073 7 Ag 0.181491 -0.000734 -0.000878 -0.000926 0.000008 0.000176 8 N -0.000734 0.018050 -0.005739 0.001340 0.000445 -0.002143 9 C -0.000878 -0.005739 -0.000022 -0.008664 -0.001042 0.002077 10 C -0.000926 0.001340 -0.008664 0.039144 0.003401 -0.004560 11 C 0.000008 0.000445 -0.001042 0.003401 -0.008919 -0.006582 12 C 0.000176 -0.002143 0.002077 -0.004560 -0.006582 0.062102 13 C -0.000032 0.001940 -0.000184 0.000687 0.000499 -0.003792 14 H 0.000003 0.000001 0.000005 -0.000069 0.000228 0.000002 15 H 0.003957 -0.000024 -0.000832 0.000795 0.000190 0.000012 16 H -0.000003 -0.000010 0.000077 0.000117 -0.000130 0.000014 17 H -0.000008 -0.000010 -0.000003 -0.000006 -0.000123 -0.000265 18 H -0.000071 0.000111 0.000019 -0.000001 -0.000033 0.000003 13 14 15 16 17 18 1 Ag -0.000191 -0.000008 0.000698 -0.000192 -0.000002 0.000028 2 Ag 0.001200 -0.000005 -0.000977 0.000057 0.000023 0.000134 3 Ag -0.000361 0.000017 -0.008700 0.000139 -0.000003 -0.000180 4 Ag -0.002524 -0.000003 -0.000086 -0.000015 0.000046 0.000890 5 Ag -0.000611 0.000000 -0.000040 -0.000010 -0.000031 -0.000443 6 Ag 0.002264 -0.000001 0.000187 -0.000004 -0.000004 -0.000145 7 Ag -0.000032 0.000003 0.003957 -0.000003 -0.000008 -0.000071 8 N 0.001940 0.000001 -0.000024 -0.000010 -0.000010 0.000111 9 C -0.000184 0.000005 -0.000832 0.000077 -0.000003 0.000019 10 C 0.000687 -0.000069 0.000795 0.000117 -0.000006 -0.000001 11 C 0.000499 0.000228 0.000190 -0.000130 -0.000123 -0.000033 12 C -0.003792 0.000002 0.000012 0.000014 -0.000265 0.000003 13 C -0.015569 -0.000008 -0.000025 -0.000005 -0.000105 0.000162 14 H -0.000008 0.000400 0.000000 0.000010 0.000013 0.000000 15 H -0.000025 0.000000 0.004199 -0.000030 0.000000 0.000002 16 H -0.000005 0.000010 -0.000030 -0.001704 0.000000 0.000000 17 H -0.000105 0.000013 0.000000 0.000000 -0.002497 -0.000005 18 H 0.000162 0.000000 0.000002 0.000000 -0.000005 0.000178 Mulliken atomic spin densities: 1 1 Ag 0.035265 2 Ag -0.018187 3 Ag 0.309864 4 Ag 0.205795 5 Ag -0.007793 6 Ag 0.224063 7 Ag 0.188241 8 N 0.013899 9 C 0.008156 10 C 0.028185 11 C -0.012628 12 C 0.045907 13 C -0.016656 14 H 0.000583 15 H -0.000674 16 H -0.001690 17 H -0.002981 18 H 0.000651 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 5304.1121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3874 Y= 0.9929 Z= 4.9821 Tot= 5.0948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -175.5146 YY= -172.6548 ZZ= -160.0763 XY= -0.3424 XZ= 4.9309 YZ= 2.6210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0994 YY= -3.2396 ZZ= 9.3389 XY= -0.3424 XZ= 4.9309 YZ= 2.6210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8424 YYY= -15.9412 ZZZ= -57.5344 XYY= -12.0904 XXY= -18.0363 XXZ= -56.0177 XZZ= 11.3164 YZZ= -1.0028 YYZ= -29.5104 XYZ= -0.7049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3021.5151 YYYY= -2984.2788 ZZZZ= -2112.0543 XXXY= -10.2088 XXXZ= -119.8946 YYYX= -9.6233 YYYZ= -67.2403 ZZZX= 18.6666 ZZZY= -36.0164 XXYY= -1065.0500 XXZZ= -965.4970 YYZZ= -871.6270 XXYZ= -38.4647 YYXZ= -13.7615 ZZXY= -4.8330 N-N= 2.104905548666D+03 E-N=-6.978188552174D+03 KE= 6.251169436735D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28749 2.48016 84 (A)--O -0.27936 3.28227 85 (A)--O -0.22973 1.83629 86 (A)--O -0.20609 0.97167 87 (A)--O -0.20481 0.79437 88 (A)--O -0.13647 0.63060 89 (A)--V -0.09893 0.55214 90 (A)--V -0.07298 0.53428 91 (A)--V -0.07034 1.42682 92 (A)--V -0.05435 1.29684 93 (A)--V -0.03490 0.42660 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28642 2.34514 84 (A)--O -0.27794 3.22678 85 (A)--O -0.22753 1.83306 86 (A)--O -0.19925 0.90285 87 (A)--O -0.19759 0.81395 88 (A)--V -0.10072 0.63808 89 (A)--V -0.09754 0.55604 90 (A)--V -0.06946 0.51470 91 (A)--V -0.06739 1.45134 92 (A)--V -0.05200 1.27912 93 (A)--V -0.03260 0.40501 Total kinetic energy from orbitals= 6.251169436735D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00043 0.00015 0.00014 2 Ag(107 0.00000 0.00020 0.00007 0.00007 3 Ag(107 0.00002 -0.00428 -0.00153 -0.00143 4 Ag(107 0.00001 -0.00245 -0.00087 -0.00082 5 Ag(107 0.00000 0.00017 0.00006 0.00006 6 Ag(107 0.00002 -0.00314 -0.00112 -0.00105 7 Ag(107 0.00001 -0.00242 -0.00086 -0.00081 8 N(14) -0.00050 -0.16304 -0.05818 -0.05438 9 C(13) -0.00393 -4.41789 -1.57641 -1.47365 10 C(13) 0.00533 5.98901 2.13703 1.99772 11 C(13) -0.00261 -2.93406 -1.04695 -0.97870 12 C(13) 0.00634 7.12278 2.54158 2.37590 13 C(13) -0.00218 -2.45109 -0.87461 -0.81759 14 H(1) 0.00014 0.64512 0.23020 0.21519 15 H(1) 0.00060 2.68817 0.95921 0.89668 16 H(1) -0.00047 -2.11810 -0.75579 -0.70652 17 H(1) -0.00073 -3.25485 -1.16141 -1.08570 18 H(1) 0.00021 0.93888 0.33502 0.31318 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013385 -0.009813 -0.003572 2 Atom 0.010966 0.012330 -0.023296 3 Atom 0.000434 -0.007303 0.006869 4 Atom 0.002819 -0.004834 0.002015 5 Atom 0.013723 -0.008411 -0.005312 6 Atom 0.003459 -0.007056 0.003597 7 Atom -0.000052 -0.000219 0.000271 8 Atom 0.036799 -0.015648 -0.021151 9 Atom 0.000919 -0.001210 0.000291 10 Atom 0.031889 -0.015640 -0.016249 11 Atom -0.009084 0.004706 0.004377 12 Atom 0.044059 -0.020772 -0.023287 13 Atom -0.015598 0.007139 0.008459 14 Atom -0.000665 0.000097 0.000568 15 Atom 0.004424 -0.002683 -0.001741 16 Atom -0.000789 0.001785 -0.000995 17 Atom -0.000370 -0.000410 0.000780 18 Atom -0.000535 -0.001530 0.002064 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002001 -0.003514 -0.002009 2 Atom -0.001032 -0.004416 -0.005603 3 Atom -0.006491 -0.000814 0.003823 4 Atom 0.009381 -0.002543 -0.000573 5 Atom 0.001212 -0.001228 0.001156 6 Atom -0.003883 0.001200 0.001111 7 Atom 0.009532 0.001238 0.000995 8 Atom 0.007875 -0.012976 -0.004399 9 Atom -0.000226 -0.001630 0.000891 10 Atom 0.006425 -0.003858 -0.000390 11 Atom -0.001547 0.001700 -0.000583 12 Atom 0.015877 -0.004988 -0.001945 13 Atom -0.003404 0.003858 0.001481 14 Atom -0.000196 0.000105 -0.000055 15 Atom 0.000361 -0.001506 0.000123 16 Atom 0.000131 -0.000126 0.000851 17 Atom -0.000457 0.000906 -0.003112 18 Atom -0.000388 -0.000765 0.000265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0104 0.227 0.081 0.076 -0.0426 0.9646 0.2603 1 Ag(107 Bbb -0.0039 0.084 0.030 0.028 0.2207 -0.2450 0.9441 Bcc 0.0143 -0.311 -0.111 -0.104 0.9744 0.0977 -0.2024 Baa -0.0247 0.537 0.191 0.179 0.1257 0.1517 0.9804 2 Ag(107 Bbb 0.0115 -0.249 -0.089 -0.083 0.9724 0.1767 -0.1520 Bcc 0.0133 -0.288 -0.103 -0.096 -0.1963 0.9725 -0.1253 Baa -0.0115 0.249 0.089 0.083 0.4641 0.8710 -0.1610 3 Ag(107 Bbb 0.0027 -0.059 -0.021 -0.020 0.8101 -0.3438 0.4748 Bcc 0.0088 -0.190 -0.068 -0.063 -0.3582 0.3508 0.8652 Baa -0.0112 0.243 0.087 0.081 -0.5635 0.8229 -0.0727 4 Ag(107 Bbb 0.0013 -0.029 -0.010 -0.010 0.2062 0.2254 0.9522 Bcc 0.0099 -0.214 -0.076 -0.071 0.7999 0.5216 -0.2967 Baa -0.0089 0.193 0.069 0.064 -0.0682 0.9426 -0.3269 5 Ag(107 Bbb -0.0050 0.108 0.038 0.036 0.0406 0.3301 0.9431 Bcc 0.0139 -0.301 -0.107 -0.100 0.9968 0.0511 -0.0608 Baa -0.0085 0.185 0.066 0.062 0.3172 0.9410 -0.1179 6 Ag(107 Bbb 0.0033 -0.072 -0.026 -0.024 -0.4294 0.2534 0.8668 Bcc 0.0052 -0.112 -0.040 -0.037 0.8456 -0.2244 0.4844 Baa -0.0097 0.210 0.075 0.070 -0.7049 0.7091 0.0168 7 Ag(107 Bbb 0.0000 0.000 0.000 0.000 -0.1060 -0.1287 0.9860 Bcc 0.0097 -0.210 -0.075 -0.070 0.7013 0.6933 0.1659 Baa -0.0248 -0.957 -0.341 -0.319 0.1569 0.3147 0.9361 8 N(14) Bbb -0.0161 -0.620 -0.221 -0.207 -0.2083 0.9371 -0.2801 Bcc 0.0409 1.577 0.563 0.526 0.9654 0.1510 -0.2126 Baa -0.0018 -0.237 -0.084 -0.079 -0.2715 0.7855 -0.5562 9 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.6225 0.5841 0.5210 Bcc 0.0024 0.325 0.116 0.108 0.7340 -0.2047 -0.6475 Baa -0.0166 -2.234 -0.797 -0.745 0.1420 -0.6004 0.7870 10 C(13) Bbb -0.0164 -2.201 -0.785 -0.734 -0.0561 0.7889 0.6119 Bcc 0.0330 4.435 1.582 1.479 0.9883 0.1310 -0.0784 Baa -0.0094 -1.268 -0.452 -0.423 0.9877 0.1031 -0.1171 11 C(13) Bbb 0.0039 0.529 0.189 0.177 0.0244 0.6393 0.7686 Bcc 0.0055 0.738 0.263 0.246 -0.1541 0.7620 -0.6289 Baa -0.0249 -3.345 -1.193 -1.116 -0.1550 0.8379 0.5233 12 C(13) Bbb -0.0232 -3.114 -1.111 -1.039 0.1802 -0.4968 0.8490 Bcc 0.0481 6.459 2.305 2.154 0.9713 0.2259 -0.0740 Baa -0.0167 -2.247 -0.802 -0.749 0.9761 0.1489 -0.1582 13 C(13) Bbb 0.0072 0.968 0.345 0.323 -0.2032 0.8836 -0.4219 Bcc 0.0095 1.279 0.456 0.426 0.0769 0.4440 0.8927 Baa -0.0007 -0.384 -0.137 -0.128 0.9710 0.2286 -0.0699 14 H(1) Bbb 0.0001 0.070 0.025 0.023 -0.2140 0.9617 0.1715 Bcc 0.0006 0.314 0.112 0.105 0.1064 -0.1516 0.9827 Baa -0.0028 -1.471 -0.525 -0.491 -0.1052 0.9566 -0.2719 15 H(1) Bbb -0.0020 -1.082 -0.386 -0.361 0.2024 0.2883 0.9359 Bcc 0.0048 2.554 0.911 0.852 0.9736 0.0434 -0.2239 Baa -0.0013 -0.686 -0.245 -0.229 0.3029 -0.2666 0.9150 16 H(1) Bbb -0.0007 -0.396 -0.141 -0.132 0.9525 0.0517 -0.3002 Bcc 0.0020 1.082 0.386 0.361 0.0327 0.9624 0.2696 Baa -0.0030 -1.603 -0.572 -0.535 -0.0905 0.7585 0.6454 17 H(1) Bbb -0.0006 -0.318 -0.114 -0.106 0.9660 0.2245 -0.1284 Bcc 0.0036 1.921 0.686 0.641 0.2423 -0.6118 0.7530 Baa -0.0017 -0.888 -0.317 -0.296 0.3251 0.9457 -0.0005 18 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 0.9060 -0.3114 0.2866 Bcc 0.0023 1.231 0.439 0.411 -0.2709 0.0936 0.9581 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 10:57:05 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4619 LenP2D= 20717. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:57:30 2008, MaxMem= 1009254400 cpu: 56.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:57:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:59:19 2008, MaxMem= 1009254400 cpu: 347.3 (Enter /share/apps//g03/l716.exe) Dipole = 1.52413851D-01 3.90620106D-01 1.96010975D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.002451394 -0.029883647 -0.025567701 2 47 -0.007444560 -0.028099637 -0.059869286 3 47 0.010780035 -0.006873381 -0.006905745 4 47 0.042357197 -0.004475268 -0.003310503 5 47 -0.014218102 -0.005686818 0.104240240 6 47 -0.028549368 -0.001478292 -0.001140915 7 47 -0.004871438 -0.002238380 -0.005582144 8 7 0.021244240 0.027057483 -0.016507207 9 6 -0.052103037 0.060857899 0.036022612 10 6 0.046727910 -0.044555990 -0.066513535 11 6 0.002556023 0.024178041 0.024160768 12 6 -0.002763877 -0.000942530 0.007990696 13 6 -0.003326588 0.001477193 -0.007145169 14 1 -0.005501179 -0.000560623 0.000655183 15 1 0.011115731 0.011602266 -0.003107338 16 1 -0.014176912 0.000488419 0.024383456 17 1 0.002289561 0.000912218 -0.000564486 18 1 -0.001664244 -0.001778951 -0.001238925 ------------------------------------------------------------------- Cartesian Forces: Max 0.104240240 RMS 0.027278425 Leave Link 716 at Wed Jul 16 10:59:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069808805 RMS 0.011889774 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 --- 0.00444 0.00714 0.00809 0.01123 0.01764 Eigenvalues --- 0.01870 0.02002 0.02017 0.02117 0.02160 Eigenvalues --- 0.02301 0.02386 0.02561 0.06997 0.07473 Eigenvalues --- 0.07605 0.08319 0.09015 0.09728 0.10082 Eigenvalues --- 0.10480 0.11461 0.12658 0.12902 0.13924 Eigenvalues --- 0.14538 0.14709 0.14811 0.15970 0.15984 Eigenvalues --- 0.16000 0.17746 0.18992 0.20258 0.21548 Eigenvalues --- 0.21898 0.22691 0.30340 0.34850 0.35011 Eigenvalues --- 0.35165 0.35343 0.36444 0.41167 0.43522 Eigenvalues --- 0.45450 0.49496 0.524021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.44163588D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04080090 RMS(Int)= 0.00040892 Iteration 2 RMS(Cart)= 0.00050811 RMS(Int)= 0.00024976 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03173 0.00924 0.00000 0.02283 0.02284 5.05457 R2 5.29624 0.00532 0.00000 0.01704 0.01687 5.31311 R3 5.17291 0.00477 0.00000 0.01511 0.01498 5.18789 R4 3.58410 0.03528 0.00000 0.11179 0.11182 3.69592 R5 5.22976 0.00535 0.00000 0.02104 0.02133 5.25109 R6 5.26322 0.01299 0.00000 0.04561 0.04574 5.30896 R7 4.43555 0.06981 0.00000 0.12716 0.12758 4.56313 R8 5.29123 0.01089 0.00000 0.03830 0.03828 5.32951 R9 5.30126 0.00082 0.00000 0.00679 0.00692 5.30818 R10 4.15740 0.04388 0.00000 0.11428 0.11429 4.27169 R11 5.40361 0.00865 0.00000 0.02859 0.02824 5.43185 R12 4.68750 0.03738 0.00000 0.08237 0.08217 4.76967 R13 4.83161 0.02509 0.00000 0.06095 0.06086 4.89247 R14 5.30119 0.00889 0.00000 0.02824 0.02810 5.32929 R15 2.60253 -0.00766 0.00000 -0.00695 -0.00671 2.59582 R16 2.57329 -0.00283 0.00000 -0.00331 -0.00336 2.56994 R17 2.74245 -0.02256 0.00000 -0.02462 -0.02456 2.71789 R18 2.03682 0.02179 0.00000 0.02578 0.02588 2.06270 R19 2.57717 0.03502 0.00000 0.02971 0.02977 2.60694 R20 2.13990 -0.02508 0.00000 -0.03240 -0.03240 2.10750 R21 2.66235 0.00393 0.00000 0.00517 0.00513 2.66748 R22 2.05657 -0.00113 0.00000 -0.00130 -0.00130 2.05527 R23 2.65404 0.00081 0.00000 0.00096 0.00085 2.65489 R24 2.05121 0.00033 0.00000 0.00038 0.00038 2.05159 R25 2.05408 -0.00068 0.00000 -0.00077 -0.00077 2.05330 A1 1.23482 0.00151 0.00000 0.00420 0.00412 1.23895 A2 2.15302 -0.00188 0.00000 -0.00268 -0.00286 2.15017 A3 1.29593 0.00903 0.00000 0.02386 0.02383 1.31976 A4 1.53131 0.00010 0.00000 0.00119 0.00127 1.53258 A5 2.16597 -0.00066 0.00000 -0.00256 -0.00283 2.16314 A6 2.09573 0.00068 0.00000 0.00146 0.00128 2.09701 A7 1.57434 -0.00248 0.00000 -0.00264 -0.00277 1.57157 A8 2.07745 0.00127 0.00000 0.00157 0.00089 2.07834 A9 2.13148 -0.00046 0.00000 -0.00105 -0.00148 2.13000 A10 1.41432 0.00787 0.00000 0.02008 0.02013 1.43445 A11 2.02149 -0.00002 0.00000 0.00110 0.00048 2.02198 A12 1.42069 0.01497 0.00000 0.03210 0.03229 1.45298 A13 2.07425 -0.00081 0.00000 -0.00052 -0.00100 2.07325 A14 1.57080 0.01550 0.00000 0.03214 0.03202 1.60282 A15 1.72382 0.00595 0.00000 0.01335 0.01341 1.73723 A16 1.72755 -0.00157 0.00000 0.00045 0.00035 1.72790 A17 2.03188 0.00219 0.00000 0.00553 0.00547 2.03736 A18 1.94178 0.01026 0.00000 0.01370 0.01346 1.95524 A19 2.44154 -0.02359 0.00000 -0.03702 -0.03639 2.40515 A20 1.95118 0.01026 0.00000 0.01322 0.01305 1.96423 A21 2.04696 0.00276 0.00000 0.00725 0.00716 2.05412 A22 1.84927 0.00986 0.00000 0.01465 0.01496 1.86423 A23 2.34463 -0.00476 0.00000 -0.00451 -0.00480 2.33983 A24 2.08734 -0.00518 0.00000 -0.01062 -0.01068 2.07665 A25 2.04200 0.01833 0.00000 0.03281 0.03247 2.07447 A26 2.02397 -0.01345 0.00000 -0.01948 -0.02000 2.00397 A27 2.10672 -0.00005 0.00000 0.01071 0.01025 2.11696 A28 2.10690 -0.01007 0.00000 -0.01215 -0.01260 2.09429 A29 1.97424 0.01311 0.00000 0.02968 0.02931 2.00354 A30 2.11987 0.00113 0.00000 0.00430 0.00369 2.12356 A31 2.06684 -0.00276 0.00000 0.00031 0.00028 2.06712 A32 2.11605 0.00131 0.00000 -0.00017 -0.00019 2.11586 A33 2.09879 0.00155 0.00000 0.00036 0.00035 2.09914 A34 2.07742 -0.00238 0.00000 -0.00088 -0.00107 2.07635 A35 2.12565 0.00033 0.00000 -0.00128 -0.00121 2.12444 A36 2.07903 0.00214 0.00000 0.00254 0.00262 2.08165 A37 2.12871 0.00525 0.00000 0.00712 0.00698 2.13569 A38 2.04884 -0.00486 0.00000 -0.00821 -0.00813 2.04071 A39 2.10563 -0.00039 0.00000 0.00108 0.00116 2.10678 A40 2.72020 0.00547 0.00000 0.00633 0.00655 2.72675 A41 4.09008 0.00431 0.00000 0.00929 0.00918 4.09926 A42 3.12202 0.00155 0.00000 0.00503 0.00475 3.12677 A43 3.18006 0.00147 0.00000 0.00325 0.00286 3.18292 A44 3.21396 -0.00201 0.00000 -0.00563 -0.00568 3.20828 D1 -1.43631 -0.01630 0.00000 -0.03922 -0.03916 -1.47547 D2 1.70528 0.00577 0.00000 0.01232 0.01244 1.71772 D3 -0.04467 0.00025 0.00000 -0.00178 -0.00164 -0.04631 D4 0.00000 -0.00477 0.00000 -0.01577 -0.01572 -0.01572 D5 1.33383 0.00293 0.00000 0.00473 0.00464 1.33847 D6 0.00000 -0.00022 0.00000 -0.00025 -0.00025 -0.00025 D7 0.00000 0.00457 0.00000 0.01561 0.01558 0.01558 D8 -1.21193 -0.00717 0.00000 -0.01540 -0.01536 -1.22728 D9 0.29548 -0.00258 0.00000 -0.01142 -0.01139 0.28410 D10 -0.82110 0.00035 0.00000 -0.00510 -0.00515 -0.82625 D11 1.37201 -0.00396 0.00000 -0.01440 -0.01434 1.35767 D12 -0.00986 0.00150 0.00000 0.00973 0.00968 -0.00017 D13 3.06154 0.00008 0.00000 0.00072 0.00065 3.06219 D14 1.06698 0.00217 0.00000 0.01071 0.01045 1.07742 D15 -2.14481 0.00074 0.00000 0.00171 0.00141 -2.14340 D16 2.16318 -0.00021 0.00000 0.00441 0.00438 2.16756 D17 -1.04861 -0.00164 0.00000 -0.00460 -0.00466 -1.05327 D18 -3.13188 -0.00005 0.00000 0.00470 0.00493 -3.12695 D19 -0.06048 -0.00148 0.00000 -0.00430 -0.00410 -0.06459 D20 -2.11308 0.00070 0.00000 0.00746 0.00759 -2.10549 D21 0.95832 -0.00073 0.00000 -0.00155 -0.00145 0.95687 D22 -1.05078 0.00180 0.00000 0.01004 0.01005 -1.04072 D23 2.02062 0.00037 0.00000 0.00103 0.00102 2.02164 D24 0.00000 0.00268 0.00000 0.00803 0.00805 0.00805 D25 0.00000 -0.00088 0.00000 -0.00139 -0.00140 -0.00140 D26 0.00000 0.00064 0.00000 0.00111 0.00113 0.00113 D27 0.00000 -0.00228 0.00000 -0.00772 -0.00776 -0.00776 D28 2.76190 0.00505 0.00000 0.03460 0.03489 2.79680 D29 0.10347 -0.00461 0.00000 -0.01696 -0.01660 0.08687 D30 -0.32197 0.00632 0.00000 0.04190 0.04223 -0.27973 D31 -2.98040 -0.00334 0.00000 -0.00965 -0.00927 -2.98966 D32 -2.94405 -0.00335 0.00000 -0.00780 -0.00738 -2.95143 D33 0.19584 -0.00285 0.00000 -0.00842 -0.00824 0.18761 D34 0.11991 -0.00448 0.00000 -0.01697 -0.01647 0.10344 D35 -3.02338 -0.00398 0.00000 -0.01759 -0.01733 -3.04071 D36 0.38148 -0.00978 0.00000 -0.05322 -0.05352 0.32795 D37 3.10451 0.00092 0.00000 0.00108 0.00092 3.10543 D38 3.01579 -0.00317 0.00000 -0.00742 -0.00674 3.00905 D39 -0.54436 0.00753 0.00000 0.04689 0.04770 -0.49666 D40 -0.35398 0.00653 0.00000 0.02548 0.02515 -0.32883 D41 -2.99326 -0.00873 0.00000 -0.03418 -0.03399 -3.02725 D42 -0.22099 0.00764 0.00000 0.03412 0.03395 -0.18704 D43 2.86173 0.00954 0.00000 0.04383 0.04356 2.90529 D44 -2.90895 -0.00647 0.00000 -0.03029 -0.03003 -2.93897 D45 0.17377 -0.00457 0.00000 -0.02059 -0.02041 0.15336 D46 0.00756 0.00078 0.00000 0.00150 0.00128 0.00884 D47 -3.08347 -0.00161 0.00000 -0.00747 -0.00750 -3.09097 D48 -3.07576 -0.00109 0.00000 -0.00808 -0.00822 -3.08398 D49 0.11640 -0.00348 0.00000 -0.01705 -0.01700 0.09939 D50 0.04744 -0.00259 0.00000 -0.01083 -0.01078 0.03666 D51 -3.09240 -0.00310 0.00000 -0.01018 -0.00988 -3.10228 D52 3.13984 -0.00032 0.00000 -0.00221 -0.00233 3.13751 D53 0.00000 -0.00083 0.00000 -0.00156 -0.00143 -0.00143 Item Value Threshold Converged? Maximum Force 0.069809 0.000450 NO RMS Force 0.011890 0.000300 NO Maximum Displacement 0.177147 0.001800 NO RMS Displacement 0.041067 0.001200 NO Predicted change in Energy=-3.080116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:59:42 2008, MaxMem= 1009254400 cpu: 6.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.002888 -0.034608 -0.007215 2 47 0 -0.001203 -0.024571 2.667530 3 47 0 2.451809 -0.075879 1.363081 4 47 0 2.329337 -0.093742 4.234828 5 47 0 -0.048604 -0.087319 5.080956 6 47 0 -2.438574 -0.066550 4.085737 7 47 0 -2.435243 -0.047655 1.265666 8 7 0 0.389779 2.201829 2.660688 9 6 0 0.458076 2.589189 1.344555 10 6 0 0.269636 3.977334 1.018832 11 6 0 0.411686 4.940487 1.996208 12 6 0 0.513517 4.523626 3.340969 13 6 0 0.477497 3.149657 3.631973 14 1 0 0.490876 5.994886 1.741560 15 1 0 0.232690 1.801844 0.622936 16 1 0 0.374832 4.222079 -0.064126 17 1 0 0.580201 5.237323 4.156343 18 1 0 0.516958 2.798880 4.659598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.674764 0.000000 3 Ag 2.811575 2.778757 0.000000 4 Ag 4.841250 2.809382 2.874413 0.000000 5 Ag 5.088648 2.414706 4.480490 2.524001 0.000000 6 Ag 4.762965 2.820257 5.597212 4.770319 2.588985 7 Ag 2.745313 2.808969 4.888104 5.614203 4.500450 8 N 3.503361 2.260481 3.335222 3.392558 3.360071 9 C 2.987319 2.965289 3.328348 4.365022 4.623971 10 C 4.150026 4.336681 4.616159 5.581994 5.755304 11 C 5.379326 5.027222 5.452236 5.833718 5.916618 12 C 5.679304 4.626505 5.368841 5.041455 4.960276 13 C 4.859424 3.351870 4.410199 3.783171 3.585296 14 H 6.297366 6.110109 6.390829 6.831378 6.959585 15 H 1.955796 2.751520 2.999691 4.586386 4.849949 16 H 4.273791 5.063337 4.982288 6.397453 6.724735 17 H 6.743030 5.499284 6.287713 5.611229 5.440782 18 H 5.484344 3.494095 4.782772 3.439826 2.971118 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.820137 0.000000 8 N 3.895625 3.871307 0.000000 9 C 4.791410 3.915413 1.373651 0.000000 10 C 5.752678 4.855700 2.421269 1.438246 0.000000 11 C 6.128665 5.789668 2.818202 2.440371 1.379532 12 C 5.508106 5.822256 2.422567 2.780430 2.397964 13 C 4.365016 4.930139 1.359951 2.355161 2.748957 14 H 7.128665 6.730598 3.904139 3.428916 2.154484 15 H 4.755790 3.309322 2.082570 1.091533 2.211528 16 H 6.597647 5.281618 3.392085 2.158157 1.115241 17 H 6.103200 6.736460 3.389316 3.864412 3.395290 18 H 4.156341 5.323253 2.090044 3.322190 3.834723 11 12 13 14 15 11 C 0.000000 12 C 1.411568 0.000000 13 C 2.426341 1.404909 0.000000 14 H 1.087600 2.173300 3.416017 0.000000 15 H 3.430598 3.856769 3.306182 4.347366 0.000000 16 H 2.182303 3.421233 3.849906 2.533143 2.519880 17 H 2.186936 1.085654 2.154961 2.532402 4.940470 18 H 3.419241 2.171069 1.086561 4.327827 4.167677 16 17 18 16 H 0.000000 17 H 4.345716 0.000000 18 H 4.935510 2.490636 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.341494 2.559951 -0.664436 2 47 0 -0.058668 -0.082905 -0.364959 3 47 0 2.230650 1.432152 -0.795207 4 47 0 2.408714 -1.420452 -0.489939 5 47 0 0.141897 -2.480611 -0.161030 6 47 0 -2.328568 -1.719905 -0.016203 7 47 0 -2.619172 1.070490 -0.303284 8 7 0 0.518957 0.222347 1.799052 9 6 0 0.481926 1.575405 2.033104 10 6 0 0.380151 2.042716 3.389502 11 6 0 0.705926 1.203074 4.434479 12 6 0 0.911986 -0.165693 4.157819 13 6 0 0.788947 -0.618203 2.833483 14 1 0 0.848138 1.586171 5.442391 15 1 0 0.115464 2.175001 1.197859 16 1 0 0.391884 3.151989 3.504129 17 1 0 1.124716 -0.881606 4.945765 18 1 0 0.905646 -1.671579 2.593911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1501030 0.1433636 0.1037007 Leave Link 202 at Wed Jul 16 10:59:55 2008, MaxMem= 1009254400 cpu: 5.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 2079.2947881834 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:00:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4608 LenP2D= 20566. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1139 NPtTot= 217824 NUsed= 225870 NTot= 225902 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:00:24 2008, MaxMem= 1009254400 cpu: 29.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:00:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7567 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9845.46919009349 Leave Link 401 at Wed Jul 16 11:00:57 2008, MaxMem= 1009254400 cpu: 45.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225869 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118525. IEnd= 434147 IEndB= 434147 NGot=1009254400 MDV= 278351124 LenX= 278351124 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.77167350944 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.77167350944 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 9.47D-03 BMatP= 9.47D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 Gap= 0.108 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=1.02D-03 MaxDP=1.96D-02 OVMax= 3.37D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.77409998193 Delta-E= -0.002426472493 Rises=F Damp=T DIIS: error= 1.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.77409998193 IErMin= 2 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 9.47D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.933D+00 0.193D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.919D+00 0.192D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=9.29D-03 DE=-2.43D-03 OVMax= 6.88D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.77662369818 Delta-E= -0.002523716251 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.77662369818 IErMin= 3 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 6.26D-04 BMatP= 2.60D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: -0.566D+00 0.107D+01 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.107D+01 0.497D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.36D-03 DE=-2.52D-03 OVMax= 7.73D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.77678376937 Delta-E= -0.000160071193 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.77678376937 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.248D+00 0.462D+00 0.271D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D+00 0.461D+00 0.271D+00 0.516D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=7.90D-04 DE=-1.60D-04 OVMax= 2.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.77679412301 Delta-E= -0.000010353635 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.77679412301 IErMin= 5 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.110D+00 0.844D-01 0.295D+00 0.571D+00 Coeff: -0.603D-01 0.110D+00 0.844D-01 0.295D+00 0.571D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=5.07D-04 DE=-1.04D-05 OVMax= 1.68D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.77679570678 Delta-E= -0.000001583775 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.77679570678 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.309D-01-0.617D-02 0.701D-01 0.370D+00 0.581D+00 Coeff: 0.158D-01-0.309D-01-0.617D-02 0.701D-01 0.370D+00 0.581D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=2.37D-04 DE=-1.58D-06 OVMax= 7.33D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.77679622654 Delta-E= -0.000000519762 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.77679622654 IErMin= 7 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.303D-01-0.122D-01 0.555D-02 0.148D+00 0.322D+00 Coeff-Com: 0.551D+00 Coeff: 0.159D-01-0.303D-01-0.122D-01 0.555D-02 0.148D+00 0.322D+00 Coeff: 0.551D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.03D-04 DE=-5.20D-07 OVMax= 4.56D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.77679632613 Delta-E= -0.000000099582 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.77679632613 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.257D-02-0.478D-02-0.378D-01-0.877D-01-0.641D-01 Coeff-Com: 0.340D+00 0.855D+00 Coeff: 0.160D-02-0.257D-02-0.478D-02-0.378D-01-0.877D-01-0.641D-01 Coeff: 0.340D+00 0.855D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=1.30D-04 DE=-9.96D-08 OVMax= 5.48D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.77679639404 Delta-E= -0.000000067917 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.77679639404 IErMin= 9 ErrMin= 7.46D-06 ErrMax= 7.46D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.701D-02 0.135D-02-0.186D-01-0.858D-01-0.125D+00 Coeff-Com: 0.272D-01 0.437D+00 0.760D+00 Coeff: -0.358D-02 0.701D-02 0.135D-02-0.186D-01-0.858D-01-0.125D+00 Coeff: 0.272D-01 0.437D+00 0.760D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=7.76D-05 DE=-6.79D-08 OVMax= 3.16D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.77679641532 Delta-E= -0.000000021278 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.77679641532 IErMin=10 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.765D-02 0.361D-02 0.360D-02-0.263D-01-0.694D-01 Coeff-Com: -0.143D+00-0.842D-01 0.637D+00 0.676D+00 Coeff: -0.405D-02 0.765D-02 0.361D-02 0.360D-02-0.263D-01-0.694D-01 Coeff: -0.143D+00-0.842D-01 0.637D+00 0.676D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=5.84D-05 DE=-2.13D-08 OVMax= 2.68D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.77679642727 Delta-E= -0.000000011945 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.77679642727 IErMin=11 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-03 0.149D-02 0.139D-02 0.825D-02 0.158D-01 0.357D-02 Coeff-Com: -0.801D-01-0.179D+00 0.825D-01 0.360D+00 0.788D+00 Coeff: -0.827D-03 0.149D-02 0.139D-02 0.825D-02 0.158D-01 0.357D-02 Coeff: -0.801D-01-0.179D+00 0.825D-01 0.360D+00 0.788D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=2.85D-05 DE=-1.19D-08 OVMax= 1.60D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.77679643055 Delta-E= -0.000000003279 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.77679643055 IErMin=12 ErrMin= 9.59D-07 ErrMax= 9.59D-07 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-03-0.173D-02-0.462D-03 0.377D-02 0.186D-01 0.252D-01 Coeff-Com: -0.487D-02-0.773D-01-0.162D+00-0.314D-02 0.456D+00 0.746D+00 Coeff: 0.887D-03-0.173D-02-0.462D-03 0.377D-02 0.186D-01 0.252D-01 Coeff: -0.487D-02-0.773D-01-0.162D+00-0.314D-02 0.456D+00 0.746D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=1.72D-05 DE=-3.28D-09 OVMax= 1.05D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.77679643153 Delta-E= -0.000000000988 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.77679643153 IErMin=13 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-03-0.152D-02-0.679D-03 0.252D-03 0.752D-02 0.148D-01 Coeff-Com: 0.193D-01 0.102D-02-0.133D+00-0.995D-01 0.962D-01 0.481D+00 Coeff-Com: 0.614D+00 Coeff: 0.798D-03-0.152D-02-0.679D-03 0.252D-03 0.752D-02 0.148D-01 Coeff: 0.193D-01 0.102D-02-0.133D+00-0.995D-01 0.962D-01 0.481D+00 Coeff: 0.614D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=7.96D-06 DE=-9.88D-10 OVMax= 5.13D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.77679643182 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.77679643182 IErMin=14 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.392D-03-0.260D-03-0.756D-03 0.157D-04 0.233D-02 Coeff-Com: 0.113D-01 0.169D-01-0.342D-01-0.517D-01-0.564D-01 0.905D-01 Coeff-Com: 0.353D+00 0.670D+00 Coeff: 0.210D-03-0.392D-03-0.260D-03-0.756D-03 0.157D-04 0.233D-02 Coeff: 0.113D-01 0.169D-01-0.342D-01-0.517D-01-0.564D-01 0.905D-01 Coeff: 0.353D+00 0.670D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=4.44D-06 DE=-2.84D-10 OVMax= 2.80D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.77679643190 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.77679643190 IErMin=15 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 4.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.228D-03 0.709D-04-0.480D-03-0.207D-02-0.326D-02 Coeff-Com: 0.214D-03 0.820D-02 0.176D-01 0.383D-02-0.493D-01-0.824D-01 Coeff-Com: 0.102D-04 0.324D+00 0.784D+00 Coeff: -0.117D-03 0.228D-03 0.709D-04-0.480D-03-0.207D-02-0.326D-02 Coeff: 0.214D-03 0.820D-02 0.176D-01 0.383D-02-0.493D-01-0.824D-01 Coeff: 0.102D-04 0.324D+00 0.784D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=2.97D-06 DE=-8.50D-11 OVMax= 2.09D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.77679643192 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.77679643192 IErMin=16 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 9.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.193D-03 0.863D-04-0.981D-04-0.996D-03-0.201D-02 Coeff-Com: -0.242D-02 0.538D-04 0.164D-01 0.123D-01-0.102D-01-0.617D-01 Coeff-Com: -0.712D-01-0.527D-03 0.373D+00 0.747D+00 Coeff: -0.101D-03 0.193D-03 0.863D-04-0.981D-04-0.996D-03-0.201D-02 Coeff: -0.242D-02 0.538D-04 0.164D-01 0.123D-01-0.102D-01-0.617D-01 Coeff: -0.712D-01-0.527D-03 0.373D+00 0.747D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=1.70D-06 DE=-1.55D-11 OVMax= 1.36D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.77679643193 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.77679643193 IErMin=17 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D-01 BMatC= 9.43D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.181D-04 0.306D-05 0.134D-03 0.486D-03 0.610D-03 Coeff-Com: -0.816D-03-0.292D-02-0.187D-02 0.149D-02 0.177D-01 0.142D-01 Coeff-Com: -0.218D-01-0.146D+00-0.185D+00 0.285D+00 0.104D+01 Coeff: 0.864D-05-0.181D-04 0.306D-05 0.134D-03 0.486D-03 0.610D-03 Coeff: -0.816D-03-0.292D-02-0.187D-02 0.149D-02 0.177D-01 0.142D-01 Coeff: -0.218D-01-0.146D+00-0.185D+00 0.285D+00 0.104D+01 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=1.92D-06 DE=-1.23D-11 OVMax= 1.45D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.77679643193 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.77679643193 IErMin=18 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 9.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-04-0.915D-04-0.351D-04 0.974D-04 0.685D-03 0.112D-02 Coeff-Com: 0.705D-03-0.137D-02-0.795D-02-0.423D-02 0.119D-01 0.328D-01 Coeff-Com: 0.187D-01-0.688D-01-0.245D+00-0.193D+00 0.568D+00 0.887D+00 Coeff: 0.474D-04-0.915D-04-0.351D-04 0.974D-04 0.685D-03 0.112D-02 Coeff: 0.705D-03-0.137D-02-0.795D-02-0.423D-02 0.119D-01 0.328D-01 Coeff: 0.187D-01-0.688D-01-0.245D+00-0.193D+00 0.568D+00 0.887D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=1.32D-06 DE= 3.18D-12 OVMax= 1.03D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.77679643193 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1268.77679643193 IErMin=19 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 8.66D-14 BMatP= 4.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-05-0.141D-04-0.109D-04-0.308D-04-0.452D-04 0.203D-04 Coeff-Com: 0.555D-03 0.878D-03-0.153D-02-0.131D-02-0.442D-02 0.402D-02 Coeff-Com: 0.144D-01 0.332D-01 0.630D-02-0.175D+00-0.246D+00 0.193D+00 Coeff-Com: 0.118D+01 Coeff: 0.759D-05-0.141D-04-0.109D-04-0.308D-04-0.452D-04 0.203D-04 Coeff: 0.555D-03 0.878D-03-0.153D-02-0.131D-02-0.442D-02 0.402D-02 Coeff: 0.144D-01 0.332D-01 0.630D-02-0.175D+00-0.246D+00 0.193D+00 Coeff: 0.118D+01 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=9.43D-07 DE= 0.00D+00 OVMax= 7.32D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.77679643196 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.76D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.77679643196 IErMin=20 ErrMin= 4.76D-09 ErrMax= 4.76D-09 EMaxC= 1.00D-01 BMatC= 3.06D-14 BMatP= 8.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.473D-05-0.138D-05-0.319D-04-0.121D-03-0.146D-03 Coeff-Com: 0.214D-03 0.725D-03 0.338D-03-0.182D-03-0.445D-02-0.296D-02 Coeff-Com: 0.565D-02 0.318D-01 0.425D-01-0.760D-01-0.223D+00-0.213D-01 Coeff-Com: 0.658D+00 0.589D+00 Coeff: -0.226D-05 0.473D-05-0.138D-05-0.319D-04-0.121D-03-0.146D-03 Coeff: 0.214D-03 0.725D-03 0.338D-03-0.182D-03-0.445D-02-0.296D-02 Coeff: 0.565D-02 0.318D-01 0.425D-01-0.760D-01-0.223D+00-0.213D-01 Coeff: 0.658D+00 0.589D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=1.69D-07 DE=-3.82D-11 OVMax= 1.29D-06 SCF Done: E(UB+HF-LYP) = -1268.77679643 A.U. after 20 cycles Convg = 0.4962D-08 -V/T = 3.0301 S**2 = 0.7567 KE= 6.249670210506D+02 PE=-6.927220994602D+03 EE= 2.954182388936D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Wed Jul 16 11:07:00 2008, MaxMem= 1009254400 cpu: 1400.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4608 LenP2D= 20566. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:07:24 2008, MaxMem= 1009254400 cpu: 52.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:07:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:09:11 2008, MaxMem= 1009254400 cpu: 340.1 (Enter /share/apps//g03/l716.exe) Dipole = 1.80904135D-01 4.44070375D-01 1.95082599D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001375947 -0.024544758 -0.021052075 2 47 -0.004926492 -0.016844508 -0.038667212 3 47 0.008163874 -0.005876709 -0.005986888 4 47 0.031722475 -0.003619295 -0.003198786 5 47 -0.009795636 -0.005819255 0.076729897 6 47 -0.022290340 -0.001187892 -0.001057497 7 47 -0.004056723 -0.001918974 -0.004981398 8 7 0.017506294 0.022195489 -0.015312789 9 6 -0.048108811 0.040211915 0.023653940 10 6 0.040802100 -0.031550823 -0.042719289 11 6 0.001175613 0.013713117 0.017465455 12 6 -0.002568449 0.000037685 0.002682307 13 6 -0.002723112 -0.000612846 -0.003453116 14 1 -0.004684178 -0.000278860 0.000180551 15 1 0.012395710 0.015579253 0.000856915 16 1 -0.011690647 0.001189788 0.016086863 17 1 0.001958048 0.000683975 -0.000610396 18 1 -0.001503780 -0.001357302 -0.000616484 ------------------------------------------------------------------- Cartesian Forces: Max 0.076729897 RMS 0.020157678 Leave Link 716 at Wed Jul 16 11:09:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050666755 RMS 0.008701925 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 1 2 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41439. Iteration 1 RMS(Cart)= 0.05765397 RMS(Int)= 0.00105931 Iteration 2 RMS(Cart)= 0.00096539 RMS(Int)= 0.00085273 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00085273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.05457 0.00829 0.03230 0.00000 0.03236 5.08693 R2 5.31311 0.00343 0.02386 0.00000 0.02330 5.33641 R3 5.18789 0.00394 0.02119 0.00000 0.02077 5.20866 R4 3.69592 0.02921 0.15816 0.00000 0.15824 3.85416 R5 5.25109 0.00498 0.03017 0.00000 0.03116 5.28225 R6 5.30896 0.00963 0.06469 0.00000 0.06521 5.37418 R7 4.56313 0.05067 0.18045 0.00000 0.18190 4.74503 R8 5.32951 0.00814 0.05414 0.00000 0.05415 5.38366 R9 5.30818 0.00120 0.00979 0.00000 0.01026 5.31844 R10 4.27169 0.03098 0.16165 0.00000 0.16173 4.43342 R11 5.43185 0.00622 0.03995 0.00000 0.03874 5.47059 R12 4.76967 0.02803 0.11622 0.00000 0.11544 4.88511 R13 4.89247 0.01955 0.08608 0.00000 0.08571 4.97818 R14 5.32929 0.00699 0.03974 0.00000 0.03924 5.36853 R15 2.59582 -0.00669 -0.00949 0.00000 -0.00875 2.58707 R16 2.56994 -0.00267 -0.00475 0.00000 -0.00489 2.56504 R17 2.71789 -0.01746 -0.03474 0.00000 -0.03452 2.68337 R18 2.06270 0.01105 0.03660 0.00000 0.03685 2.09955 R19 2.60694 0.02146 0.04210 0.00000 0.04227 2.64921 R20 2.10750 -0.01646 -0.04582 0.00000 -0.04582 2.06168 R21 2.66748 0.00025 0.00725 0.00000 0.00706 2.67454 R22 2.05527 -0.00065 -0.00184 0.00000 -0.00184 2.05343 R23 2.65489 0.00054 0.00120 0.00000 0.00086 2.65576 R24 2.05159 0.00011 0.00054 0.00000 0.00054 2.05213 R25 2.05330 -0.00020 -0.00110 0.00000 -0.00110 2.05221 A1 1.23895 0.00080 0.00583 0.00000 0.00561 1.24455 A2 2.15017 -0.00152 -0.00404 0.00000 -0.00467 2.14550 A3 1.31976 0.00715 0.03370 0.00000 0.03355 1.35331 A4 1.53258 -0.00007 0.00179 0.00000 0.00203 1.53461 A5 2.16314 -0.00110 -0.00400 0.00000 -0.00490 2.15823 A6 2.09701 0.00033 0.00181 0.00000 0.00120 2.09821 A7 1.57157 -0.00243 -0.00391 0.00000 -0.00435 1.56723 A8 2.07834 0.00059 0.00126 0.00000 -0.00096 2.07738 A9 2.13000 -0.00106 -0.00209 0.00000 -0.00356 2.12644 A10 1.43445 0.00613 0.02847 0.00000 0.02853 1.46298 A11 2.02198 0.00005 0.00068 0.00000 -0.00142 2.02056 A12 1.45298 0.01205 0.04566 0.00000 0.04612 1.49910 A13 2.07325 -0.00056 -0.00141 0.00000 -0.00299 2.07026 A14 1.60282 0.01241 0.04529 0.00000 0.04474 1.64756 A15 1.73723 0.00503 0.01897 0.00000 0.01908 1.75631 A16 1.72790 -0.00141 0.00050 0.00000 0.00015 1.72805 A17 2.03736 0.00175 0.00774 0.00000 0.00757 2.04493 A18 1.95524 0.00726 0.01904 0.00000 0.01828 1.97352 A19 2.40515 -0.01678 -0.05147 0.00000 -0.04943 2.35572 A20 1.96423 0.00714 0.01845 0.00000 0.01791 1.98213 A21 2.05412 0.00210 0.01013 0.00000 0.00985 2.06397 A22 1.86423 0.00775 0.02116 0.00000 0.02220 1.88643 A23 2.33983 -0.00529 -0.00678 0.00000 -0.00772 2.33212 A24 2.07665 -0.00253 -0.01511 0.00000 -0.01533 2.06132 A25 2.07447 0.01228 0.04592 0.00000 0.04467 2.11914 A26 2.00397 -0.00894 -0.02829 0.00000 -0.02992 1.97405 A27 2.11696 0.00038 0.01450 0.00000 0.01282 2.12978 A28 2.09429 -0.00665 -0.01783 0.00000 -0.01935 2.07494 A29 2.00354 0.00977 0.04145 0.00000 0.04007 2.04361 A30 2.12356 0.00007 0.00522 0.00000 0.00316 2.12672 A31 2.06712 -0.00122 0.00040 0.00000 0.00029 2.06741 A32 2.11586 0.00027 -0.00026 0.00000 -0.00029 2.11558 A33 2.09914 0.00101 0.00050 0.00000 0.00049 2.09963 A34 2.07635 -0.00167 -0.00151 0.00000 -0.00213 2.07422 A35 2.12444 0.00004 -0.00171 0.00000 -0.00146 2.12298 A36 2.08165 0.00168 0.00370 0.00000 0.00395 2.08560 A37 2.13569 0.00216 0.00987 0.00000 0.00940 2.14509 A38 2.04071 -0.00269 -0.01151 0.00000 -0.01127 2.02944 A39 2.10678 0.00053 0.00163 0.00000 0.00186 2.10864 A40 2.72675 0.00344 0.00926 0.00000 0.00989 2.73665 A41 4.09926 0.00321 0.01299 0.00000 0.01262 4.11188 A42 3.12677 0.00130 0.00672 0.00000 0.00575 3.13252 A43 3.18292 0.00044 0.00404 0.00000 0.00262 3.18553 A44 3.20828 -0.00216 -0.00803 0.00000 -0.00823 3.20005 D1 -1.47547 -0.01288 -0.05539 0.00000 -0.05497 -1.53044 D2 1.71772 0.00459 0.01760 0.00000 0.01786 1.73558 D3 -0.04631 0.00014 -0.00232 0.00000 -0.00190 -0.04820 D4 -0.01572 -0.00403 -0.02223 0.00000 -0.02201 -0.03773 D5 1.33847 0.00169 0.00656 0.00000 0.00623 1.34470 D6 -0.00025 -0.00027 -0.00035 0.00000 -0.00033 -0.00057 D7 0.01558 0.00377 0.02204 0.00000 0.02188 0.03746 D8 -1.22728 -0.00533 -0.02172 0.00000 -0.02153 -1.24882 D9 0.28410 -0.00220 -0.01611 0.00000 -0.01598 0.26812 D10 -0.82625 -0.00008 -0.00729 0.00000 -0.00743 -0.83368 D11 1.35767 -0.00329 -0.02028 0.00000 -0.02005 1.33762 D12 -0.00017 0.00145 0.01369 0.00000 0.01352 0.01334 D13 3.06219 0.00035 0.00091 0.00000 0.00064 3.06283 D14 1.07742 0.00153 0.01478 0.00000 0.01382 1.09124 D15 -2.14340 0.00043 0.00200 0.00000 0.00095 -2.14245 D16 2.16756 -0.00027 0.00619 0.00000 0.00605 2.17360 D17 -1.05327 -0.00137 -0.00659 0.00000 -0.00683 -1.06009 D18 -3.12695 0.00015 0.00697 0.00000 0.00776 -3.11918 D19 -0.06459 -0.00095 -0.00581 0.00000 -0.00511 -0.06970 D20 -2.10549 0.00109 0.01073 0.00000 0.01120 -2.09429 D21 0.95687 -0.00002 -0.00205 0.00000 -0.00167 0.95520 D22 -1.04072 0.00189 0.01422 0.00000 0.01428 -1.02645 D23 2.02164 0.00079 0.00144 0.00000 0.00140 2.02304 D24 0.00805 0.00233 0.01138 0.00000 0.01141 0.01946 D25 -0.00140 -0.00069 -0.00198 0.00000 -0.00201 -0.00341 D26 0.00113 0.00039 0.00160 0.00000 0.00166 0.00279 D27 -0.00776 -0.00181 -0.01097 0.00000 -0.01107 -0.01883 D28 2.79680 0.00512 0.04935 0.00000 0.05036 2.84716 D29 0.08687 -0.00337 -0.02349 0.00000 -0.02225 0.06461 D30 -0.27973 0.00626 0.05973 0.00000 0.06086 -0.21888 D31 -2.98966 -0.00222 -0.01310 0.00000 -0.01176 -3.00142 D32 -2.95143 -0.00256 -0.01044 0.00000 -0.00898 -2.96041 D33 0.18761 -0.00230 -0.01165 0.00000 -0.01100 0.17660 D34 0.10344 -0.00344 -0.02329 0.00000 -0.02154 0.08190 D35 -3.04071 -0.00318 -0.02451 0.00000 -0.02356 -3.06427 D36 0.32795 -0.00878 -0.07570 0.00000 -0.07662 0.25133 D37 3.10543 0.00042 0.00130 0.00000 0.00082 3.10625 D38 3.00905 -0.00181 -0.00953 0.00000 -0.00725 3.00181 D39 -0.49666 0.00740 0.06747 0.00000 0.07020 -0.42646 D40 -0.32883 0.00511 0.03557 0.00000 0.03437 -0.29446 D41 -3.02725 -0.00674 -0.04807 0.00000 -0.04728 -3.07452 D42 -0.18704 0.00609 0.04802 0.00000 0.04730 -0.13974 D43 2.90529 0.00781 0.06161 0.00000 0.06061 2.96590 D44 -2.93897 -0.00566 -0.04247 0.00000 -0.04146 -2.98044 D45 0.15336 -0.00394 -0.02887 0.00000 -0.02816 0.12520 D46 0.00884 0.00041 0.00181 0.00000 0.00105 0.00989 D47 -3.09097 -0.00131 -0.01061 0.00000 -0.01071 -3.10168 D48 -3.08398 -0.00126 -0.01162 0.00000 -0.01211 -3.09608 D49 0.09939 -0.00299 -0.02405 0.00000 -0.02386 0.07553 D50 0.03666 -0.00195 -0.01525 0.00000 -0.01505 0.02160 D51 -3.10228 -0.00221 -0.01398 0.00000 -0.01293 -3.11521 D52 3.13751 -0.00030 -0.00329 0.00000 -0.00368 3.13383 D53 -0.00143 -0.00057 -0.00202 0.00000 -0.00155 -0.00298 Item Value Threshold Converged? Maximum Force 0.050667 0.000450 NO RMS Force 0.008702 0.000300 NO Maximum Displacement 0.255867 0.001800 NO RMS Displacement 0.058129 0.001200 NO Predicted change in Energy=-2.937697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:09:32 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006252 -0.082497 -0.016270 2 47 0 -0.002210 -0.058259 2.675507 3 47 0 2.459210 -0.184669 1.356863 4 47 0 2.360060 -0.229141 4.249736 5 47 0 -0.051325 -0.212999 5.181215 6 47 0 -2.459212 -0.158940 4.114017 7 47 0 -2.441965 -0.112491 1.273546 8 7 0 0.387319 2.255048 2.645716 9 6 0 0.438035 2.660675 1.339151 10 6 0 0.307236 4.029114 0.983327 11 6 0 0.428798 5.003589 1.983801 12 6 0 0.505236 4.579937 3.332048 13 6 0 0.468606 3.203495 3.613328 14 1 0 0.497497 6.059388 1.736160 15 1 0 0.223343 1.841687 0.619733 16 1 0 0.392229 4.277432 -0.075626 17 1 0 0.563326 5.291514 4.150305 18 1 0 0.500450 2.843926 4.637560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.691889 0.000000 3 Ag 2.823905 2.795245 0.000000 4 Ag 4.880547 2.843891 2.894913 0.000000 5 Ag 5.199319 2.510962 4.574851 2.585090 0.000000 6 Ag 4.804386 2.848913 5.638567 4.821694 2.634341 7 Ag 2.756306 2.814399 4.902415 5.650731 4.582045 8 N 3.564433 2.346063 3.450520 3.554684 3.565448 9 C 3.091852 3.061416 3.490193 4.529539 4.822752 10 C 4.242972 4.434620 4.746207 5.745977 5.978826 11 C 5.482502 5.127040 5.606572 6.020440 6.137326 12 C 5.762911 4.711838 5.515509 5.235433 5.167342 13 C 4.919066 3.426400 4.531423 3.970592 3.794869 14 H 6.406834 6.209484 6.555946 7.023731 7.177217 15 H 2.039534 2.808359 3.106217 4.693699 5.010419 16 H 4.378503 5.150004 5.121990 6.549070 6.927849 17 H 6.823838 5.578077 6.433217 5.806529 5.633848 18 H 5.520763 3.539067 4.875664 3.612796 3.153539 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.840903 0.000000 8 N 4.010734 3.936107 0.000000 9 C 4.903484 3.998644 1.369021 0.000000 10 C 5.915594 4.979481 2.432542 1.419980 0.000000 11 C 6.287299 5.909316 2.827425 2.430001 1.401902 12 C 5.644146 5.911202 2.426946 2.767621 2.420558 13 C 4.486510 4.994173 1.357363 2.338263 2.761267 14 H 7.284499 6.851755 3.913111 3.422339 2.173700 15 H 4.838247 3.368999 2.074214 1.111034 2.219026 16 H 6.735371 5.396698 3.390541 2.148859 1.090994 17 H 6.232536 6.819882 3.393361 3.852221 3.418917 18 H 4.248635 5.358619 2.080149 3.304086 3.846482 11 12 13 14 15 11 C 0.000000 12 C 1.415307 0.000000 13 C 2.428433 1.405367 0.000000 14 H 1.086626 2.176164 3.417707 0.000000 15 H 3.449713 3.864471 3.297922 4.371564 0.000000 16 H 2.184006 3.422941 3.842858 2.543426 2.538681 17 H 2.189689 1.085938 2.158042 2.534178 4.947913 18 H 3.422239 2.172124 1.085981 4.330973 4.150206 16 17 18 16 H 0.000000 17 H 4.349268 0.000000 18 H 4.927553 2.496410 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.158349 -2.577630 -0.749059 2 47 0 0.059525 0.079115 -0.326914 3 47 0 -2.335695 -1.258139 -0.863629 4 47 0 -2.332917 1.609926 -0.470291 5 47 0 0.035070 2.580038 -0.103938 6 47 0 2.465270 1.568927 0.003471 7 47 0 2.542086 -1.245880 -0.372942 8 7 0 -0.521495 -0.306905 1.913045 9 6 0 -0.561012 -1.660424 2.114645 10 6 0 -0.533325 -2.215270 3.421443 11 6 0 -0.770638 -1.375719 4.518788 12 6 0 -0.857673 0.018974 4.294401 13 6 0 -0.715382 0.504951 2.983433 14 1 0 -0.919118 -1.780874 5.516064 15 1 0 -0.253687 -2.243586 1.220290 16 1 0 -0.602311 -3.301115 3.501735 17 1 0 -1.003435 0.719363 5.111389 18 1 0 -0.752219 1.570710 2.778117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1435025 0.1393154 0.1013477 Leave Link 202 at Wed Jul 16 11:09:44 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 2044.7948623094 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:09:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4599 LenP2D= 20352. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1139 NPtTot= 217970 NUsed= 226016 NTot= 226048 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:10:13 2008, MaxMem= 1009254400 cpu: 31.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:10:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7773 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9881.23787522523 Leave Link 401 at Wed Jul 16 11:10:46 2008, MaxMem= 1009254400 cpu: 45.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226015 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118671. IEnd= 434293 IEndB= 434293 NGot=1009254400 MDV= 278350978 LenX= 278350978 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1262.00149536229 DIIS: error= 7.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1262.00149536229 IErMin= 1 ErrMin= 7.14D-02 ErrMax= 7.14D-02 EMaxC= 1.00D-01 BMatC= 7.14D+00 BMatP= 7.14D+00 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.17D-02 MaxDP=8.69D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.32752521413 Delta-E= -5.326029851838 Rises=F Damp=F DIIS: error= 1.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.32752521413 IErMin= 1 ErrMin= 7.14D-02 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.03D+01 BMatP= 7.14D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.092 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=2.37D-02 MaxDP=8.58D-01 DE=-5.33D+00 OVMax= 9.00D-01 Cycle 3 Pass 1 IDiag 1: E= -1262.77471358808 Delta-E= 4.552811626051 Rises=F Damp=F DIIS: error= 7.42D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.32752521413 IErMin= 1 ErrMin= 7.14D-02 ErrMax= 7.42D-02 EMaxC= 1.00D-01 BMatC= 1.43D+01 BMatP= 7.14D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: 0.000D+00 0.804D+00 0.196D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= -0.148 Goal= None Shift= 0.000 RMSDP=1.58D-02 MaxDP=1.60D+00 DE= 4.55D+00 OVMax= 8.46D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.39510652475 Delta-E= -5.620392936673 Rises=F Damp=F DIIS: error= 3.85D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.39510652475 IErMin= 4 ErrMin= 3.85D-02 ErrMax= 3.85D-02 EMaxC= 1.00D-01 BMatC= 1.47D+00 BMatP= 7.14D+00 IDIUse=3 WtCom= 6.15D-01 WtEn= 3.85D-01 Coeff-Com: 0.982D-01 0.208D+00 0.630D-01 0.631D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.604D-01 0.128D+00 0.388D-01 0.773D+00 Gap= -0.052 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=9.49D-03 MaxDP=3.06D-01 DE=-5.62D+00 OVMax= 7.43D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.01861229907 Delta-E= 0.376494225681 Rises=F Damp=F DIIS: error= 3.77D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.39510652475 IErMin= 5 ErrMin= 3.77D-02 ErrMax= 3.77D-02 EMaxC= 1.00D-01 BMatC= 2.57D+00 BMatP= 1.47D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Gap= 0.111 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.25D-03 MaxDP=2.23D-01 DE= 3.76D-01 OVMax= 3.56D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.72475456740 Delta-E= -0.706142268324 Rises=F Damp=F DIIS: error= 1.57D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.72475456740 IErMin= 6 ErrMin= 1.57D-02 ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 1.47D+00 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: 0.506D-02-0.178D-02-0.471D-02 0.344D+00 0.213D+00 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.414D-01 0.000D+00 0.959D+00 Coeff: 0.427D-02-0.150D-02-0.397D-02 0.296D+00 0.179D+00 0.525D+00 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.23D-01 DE=-7.06D-01 OVMax= 1.15D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.78297558699 Delta-E= -0.058221019598 Rises=F Damp=F DIIS: error= 7.88D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.78297558699 IErMin= 7 ErrMin= 7.88D-03 ErrMax= 7.88D-03 EMaxC= 1.00D-01 BMatC= 8.87D-02 BMatP= 3.24D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.88D-02 Coeff-Com: -0.249D-02-0.239D-02-0.558D-03 0.758D-01-0.746D-02 0.344D+00 Coeff-Com: 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.239D+00 Coeff-En: 0.761D+00 Coeff: -0.229D-02-0.220D-02-0.514D-03 0.698D-01-0.687D-02 0.336D+00 Coeff: 0.606D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.91D-04 MaxDP=4.48D-02 DE=-5.82D-02 OVMax= 5.74D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.80595108151 Delta-E= -0.022975494516 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.80595108151 IErMin= 8 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 8.87D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.167D-03-0.597D-03 0.386D-03 0.236D-01-0.174D-01 0.175D+00 Coeff-Com: 0.359D+00 0.460D+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: -0.165D-03-0.588D-03 0.381D-03 0.233D-01-0.171D-01 0.173D+00 Coeff: 0.354D+00 0.467D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.48D-04 MaxDP=7.72D-03 DE=-2.30D-02 OVMax= 1.70D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.80729146576 Delta-E= -0.001340384253 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.80729146576 IErMin= 9 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 4.96D-04 BMatP= 3.70D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: 0.201D-03 0.536D-03-0.704D-03 0.551D-02-0.722D-02 0.378D-01 Coeff-Com: 0.746D-01 0.224D+00 0.665D+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: 0.200D-03 0.533D-03-0.701D-03 0.548D-02-0.718D-02 0.376D-01 Coeff: 0.742D-01 0.223D+00 0.667D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.04D-03 DE=-1.34D-03 OVMax= 1.64D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.80745609414 Delta-E= -0.000164628376 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.80745609414 IErMin=10 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 4.96D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.626D-04 0.215D-03-0.668D-03 0.774D-03 0.713D-03-0.134D-01 Coeff-Com: -0.461D-01-0.619D-02 0.282D+00 0.782D+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: 0.624D-04 0.215D-03-0.666D-03 0.772D-03 0.711D-03-0.134D-01 Coeff: -0.460D-01-0.618D-02 0.281D+00 0.783D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=2.82D-03 DE=-1.65D-04 OVMax= 1.02D-02 Cycle 11 Pass 1 IDiag 1: E= -1268.80750707249 Delta-E= -0.000050978352 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.80750707249 IErMin=11 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.451D-05 0.190D-04-0.239D-03-0.322D-03 0.177D-02-0.156D-01 Coeff-Com: -0.465D-01-0.510D-01 0.714D-01 0.532D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D-05 0.189D-04-0.239D-03-0.321D-03 0.177D-02-0.155D-01 Coeff: -0.464D-01-0.509D-01 0.712D-01 0.531D+00 0.510D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=1.40D-03 DE=-5.10D-05 OVMax= 4.31D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.80752428321 Delta-E= -0.000017210724 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.80752428321 IErMin=12 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.786D-05-0.336D-04 0.158D-03-0.531D-03 0.456D-03-0.335D-02 Coeff-Com: -0.737D-02-0.252D-01-0.424D-01 0.285D-01 0.259D+00 0.791D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.785D-05-0.336D-04 0.158D-03-0.530D-03 0.456D-03-0.335D-02 Coeff: -0.736D-02-0.252D-01-0.424D-01 0.285D-01 0.259D+00 0.791D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.04D-03 DE=-1.72D-05 OVMax= 2.56D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.80752871722 Delta-E= -0.000004434007 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.80752871722 IErMin=13 ErrMin= 7.02D-05 ErrMax= 7.02D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 5.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-05-0.172D-04 0.101D-03-0.349D-03-0.824D-04 0.125D-02 Coeff-Com: 0.663D-02 0.276D-02-0.313D-01-0.884D-01-0.329D-02 0.276D+00 Coeff-Com: 0.836D+00 Coeff: 0.342D-05-0.172D-04 0.101D-03-0.349D-03-0.824D-04 0.125D-02 Coeff: 0.663D-02 0.276D-02-0.313D-01-0.884D-01-0.329D-02 0.276D+00 Coeff: 0.836D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=6.24D-04 DE=-4.43D-06 OVMax= 1.47D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.80753002222 Delta-E= -0.000001305000 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.80753002222 IErMin=14 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-05 0.390D-05-0.152D-04-0.855D-04-0.223D-03 0.193D-02 Coeff-Com: 0.715D-02 0.140D-01-0.302D-02-0.626D-01-0.106D+00-0.167D+00 Coeff-Com: 0.569D+00 0.748D+00 Coeff: 0.203D-05 0.390D-05-0.152D-04-0.855D-04-0.223D-03 0.193D-02 Coeff: 0.715D-02 0.140D-01-0.302D-02-0.626D-01-0.106D+00-0.167D+00 Coeff: 0.569D+00 0.748D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=4.45D-04 DE=-1.30D-06 OVMax= 1.25D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.80753072491 Delta-E= -0.000000702688 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.80753072491 IErMin=15 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.566D-05-0.248D-04 0.475D-04-0.704D-04 0.327D-03 Coeff-Com: 0.651D-03 0.344D-02 0.516D-02-0.328D-02-0.264D-01-0.970D-01 Coeff-Com: -0.395D-01 0.229D+00 0.928D+00 Coeff: -0.166D-05 0.566D-05-0.248D-04 0.475D-04-0.704D-04 0.327D-03 Coeff: 0.651D-03 0.344D-02 0.516D-02-0.328D-02-0.264D-01-0.970D-01 Coeff: -0.395D-01 0.229D+00 0.928D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=2.17D-04 DE=-7.03D-07 OVMax= 9.71D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.80753091858 Delta-E= -0.000000193670 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.80753091858 IErMin=16 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-07 0.174D-05-0.791D-05 0.732D-04 0.297D-04-0.527D-03 Coeff-Com: -0.254D-02-0.346D-02 0.544D-02 0.231D-01 0.213D-01 0.117D-03 Coeff-Com: -0.267D+00-0.140D+00 0.720D+00 0.644D+00 Coeff: -0.420D-07 0.174D-05-0.791D-05 0.732D-04 0.297D-04-0.527D-03 Coeff: -0.254D-02-0.346D-02 0.544D-02 0.231D-01 0.213D-01 0.117D-03 Coeff: -0.267D+00-0.140D+00 0.720D+00 0.644D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=1.65D-04 DE=-1.94D-07 OVMax= 6.80D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.80753102140 Delta-E= -0.000000102823 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.80753102140 IErMin=17 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 9.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-06-0.106D-05 0.526D-05 0.253D-04 0.276D-04-0.372D-03 Coeff-Com: -0.170D-02-0.285D-02 0.281D-02 0.163D-01 0.157D-01 0.204D-01 Coeff-Com: -0.129D+00-0.146D+00 0.799D-01 0.344D+00 0.801D+00 Coeff: 0.323D-06-0.106D-05 0.526D-05 0.253D-04 0.276D-04-0.372D-03 Coeff: -0.170D-02-0.285D-02 0.281D-02 0.163D-01 0.157D-01 0.204D-01 Coeff: -0.129D+00-0.146D+00 0.799D-01 0.344D+00 0.801D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=8.97D-05 DE=-1.03D-07 OVMax= 4.98D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.80753104773 Delta-E= -0.000000026330 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.80753104773 IErMin=18 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-06-0.125D-05 0.445D-05-0.117D-04 0.638D-05-0.731D-04 Coeff-Com: -0.274D-03-0.519D-03 0.497D-03 0.341D-02 0.337D-02 0.561D-02 Coeff-Com: -0.764D-02-0.388D-01-0.106D+00 0.397D-01 0.350D+00 0.751D+00 Coeff: -0.150D-06-0.125D-05 0.445D-05-0.117D-04 0.638D-05-0.731D-04 Coeff: -0.274D-03-0.519D-03 0.497D-03 0.341D-02 0.337D-02 0.561D-02 Coeff: -0.764D-02-0.388D-01-0.106D+00 0.397D-01 0.350D+00 0.751D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=3.27D-05 DE=-2.63D-08 OVMax= 2.50D-04 Cycle 19 Pass 1 IDiag 1: E= -1268.80753105301 Delta-E= -0.000000005275 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.80753105301 IErMin=19 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-07-0.226D-06 0.974D-06-0.156D-04-0.564D-06 0.906D-05 Coeff-Com: 0.147D-03 0.232D-03-0.314D-03-0.915D-03-0.873D-03-0.537D-03 Coeff-Com: 0.145D-01 0.546D-02-0.490D-01-0.409D-01 0.150D-01 0.343D+00 Coeff-Com: 0.714D+00 Coeff: 0.934D-07-0.226D-06 0.974D-06-0.156D-04-0.564D-06 0.906D-05 Coeff: 0.147D-03 0.232D-03-0.314D-03-0.915D-03-0.873D-03-0.537D-03 Coeff: 0.145D-01 0.546D-02-0.490D-01-0.409D-01 0.150D-01 0.343D+00 Coeff: 0.714D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.72D-05 DE=-5.27D-09 OVMax= 1.35D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.80753105460 Delta-E= -0.000000001598 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.80753105460 IErMin=20 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 8.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-07 0.186D-06-0.458D-06-0.637D-05-0.105D-05 0.148D-04 Coeff-Com: 0.128D-03 0.214D-03-0.289D-03-0.113D-02-0.117D-02-0.620D-03 Coeff-Com: 0.756D-02 0.932D-02 0.168D-02-0.300D-01-0.640D-01-0.514D-02 Coeff-Com: 0.364D+00 0.720D+00 Coeff: 0.489D-07 0.186D-06-0.458D-06-0.637D-05-0.105D-05 0.148D-04 Coeff: 0.128D-03 0.214D-03-0.289D-03-0.113D-02-0.117D-02-0.620D-03 Coeff: 0.756D-02 0.932D-02 0.168D-02-0.300D-01-0.640D-01-0.514D-02 Coeff: 0.364D+00 0.720D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=1.27D-05 DE=-1.60D-09 OVMax= 1.03D-04 Cycle 21 Pass 1 IDiag 1: E= -1268.80753105546 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.80753105546 IErMin=20 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-07-0.382D-06 0.232D-05-0.373D-06 0.521D-05 0.119D-04 Coeff-Com: 0.151D-04-0.753D-04-0.266D-03-0.144D-03 0.333D-03-0.978D-03 Coeff-Com: 0.184D-02 0.135D-01 0.825D-03-0.307D-01-0.110D+00-0.541D-01 Coeff-Com: 0.266D+00 0.914D+00 Coeff: 0.921D-07-0.382D-06 0.232D-05-0.373D-06 0.521D-05 0.119D-04 Coeff: 0.151D-04-0.753D-04-0.266D-03-0.144D-03 0.333D-03-0.978D-03 Coeff: 0.184D-02 0.135D-01 0.825D-03-0.307D-01-0.110D+00-0.541D-01 Coeff: 0.266D+00 0.914D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.34D-05 DE=-8.60D-10 OVMax= 1.03D-04 Cycle 22 Pass 1 IDiag 1: E= -1268.80753105603 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.80753105603 IErMin=20 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-07 0.493D-05 0.101D-06-0.158D-05-0.515D-04-0.927D-04 Coeff-Com: 0.916D-04 0.384D-03 0.400D-03 0.366D-03-0.350D-02-0.343D-02 Coeff-Com: 0.560D-02 0.132D-01 0.169D-01-0.483D-01-0.204D+00-0.246D+00 Coeff-Com: 0.409D+00 0.106D+01 Coeff: -0.663D-07 0.493D-05 0.101D-06-0.158D-05-0.515D-04-0.927D-04 Coeff: 0.916D-04 0.384D-03 0.400D-03 0.366D-03-0.350D-02-0.343D-02 Coeff: 0.560D-02 0.132D-01 0.169D-01-0.483D-01-0.204D+00-0.246D+00 Coeff: 0.409D+00 0.106D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.43D-05 DE=-5.69D-10 OVMax= 1.11D-04 Cycle 23 Pass 1 IDiag 1: E= -1268.80753105643 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.80753105643 IErMin=20 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 3.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-05 0.421D-06-0.300D-05-0.337D-04-0.558D-04 0.113D-03 Coeff-Com: 0.416D-03 0.157D-03-0.126D-03-0.147D-02-0.274D-02-0.182D-02 Coeff-Com: 0.437D-02 0.249D-01 0.296D-01-0.770D-01-0.267D+00-0.304D+00 Coeff-Com: 0.613D+00 0.981D+00 Coeff: 0.223D-05 0.421D-06-0.300D-05-0.337D-04-0.558D-04 0.113D-03 Coeff: 0.416D-03 0.157D-03-0.126D-03-0.147D-02-0.274D-02-0.182D-02 Coeff: 0.437D-02 0.249D-01 0.296D-01-0.770D-01-0.267D+00-0.304D+00 Coeff: 0.613D+00 0.981D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.07D-05 DE=-4.01D-10 OVMax= 8.77D-05 Cycle 24 Pass 1 IDiag 1: E= -1268.80753105659 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.80753105659 IErMin=20 ErrMin= 9.04D-08 ErrMax= 9.04D-08 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-06-0.169D-06 0.283D-05 0.293D-05 0.111D-04 0.475D-04 Coeff-Com: -0.200D-04-0.102D-03 0.298D-03-0.143D-03-0.244D-02-0.151D-02 Coeff-Com: 0.541D-02 0.256D-01 0.271D-01-0.514D-01-0.220D+00-0.370D-01 Coeff-Com: 0.368D+00 0.886D+00 Coeff: -0.582D-06-0.169D-06 0.283D-05 0.293D-05 0.111D-04 0.475D-04 Coeff: -0.200D-04-0.102D-03 0.298D-03-0.143D-03-0.244D-02-0.151D-02 Coeff: 0.541D-02 0.256D-01 0.271D-01-0.514D-01-0.220D+00-0.370D-01 Coeff: 0.368D+00 0.886D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.07D-06 DE=-1.53D-10 OVMax= 3.12D-05 Cycle 25 Pass 1 IDiag 1: E= -1268.80753105659 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.80753105659 IErMin=20 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-06 0.210D-05 0.212D-05 0.474D-05 0.145D-04-0.163D-05 Coeff-Com: -0.371D-04-0.538D-04-0.180D-04-0.410D-03-0.182D-03 0.897D-03 Coeff-Com: 0.617D-02 0.103D-01-0.927D-02-0.643D-01-0.537D-01 0.900D-01 Coeff-Com: 0.398D+00 0.622D+00 Coeff: 0.573D-06 0.210D-05 0.212D-05 0.474D-05 0.145D-04-0.163D-05 Coeff: -0.371D-04-0.538D-04-0.180D-04-0.410D-03-0.182D-03 0.897D-03 Coeff: 0.617D-02 0.103D-01-0.927D-02-0.643D-01-0.537D-01 0.900D-01 Coeff: 0.398D+00 0.622D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=6.42D-07 DE= 9.09D-13 OVMax= 4.67D-06 Cycle 26 Pass 1 IDiag 1: E= -1268.80753105656 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 6.95D-09 at cycle 26 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.80753105659 IErMin=20 ErrMin= 6.95D-09 ErrMax= 6.95D-09 EMaxC= 1.00D-01 BMatC= 8.03D-14 BMatP= 3.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-06 0.110D-05-0.281D-05-0.903D-05-0.581D-05-0.828D-05 Coeff-Com: -0.143D-05 0.133D-03 0.360D-03-0.996D-04-0.153D-02-0.278D-02 Coeff-Com: 0.195D-02 0.139D-01 0.227D-01-0.250D-01-0.534D-01-0.382D-01 Coeff-Com: 0.306D+00 0.776D+00 Coeff: 0.486D-06 0.110D-05-0.281D-05-0.903D-05-0.581D-05-0.828D-05 Coeff: -0.143D-05 0.133D-03 0.360D-03-0.996D-04-0.153D-02-0.278D-02 Coeff: 0.195D-02 0.139D-01 0.227D-01-0.250D-01-0.534D-01-0.382D-01 Coeff: 0.306D+00 0.776D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=1.13D-07 DE= 2.18D-11 OVMax= 7.07D-07 SCF Done: E(UB+HF-LYP) = -1268.80753106 A.U. after 26 cycles Convg = 0.3398D-08 -V/T = 3.0307 S**2 = 0.7568 KE= 6.248230591664D+02 PE=-6.858533022724D+03 EE= 2.920107570192D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Wed Jul 16 11:18:16 2008, MaxMem= 1009254400 cpu: 1745.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4599 LenP2D= 20352. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:18:40 2008, MaxMem= 1009254400 cpu: 54.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:18:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:20:26 2008, MaxMem= 1009254400 cpu: 335.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.19984297D-01-5.09001351D-01 1.90924546D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000271768 -0.018294124 -0.015656463 2 47 -0.002322766 -0.006152826 -0.017850160 3 47 0.005045302 -0.004620551 -0.004583225 4 47 0.019580471 -0.002606575 -0.002859223 5 47 -0.005221504 -0.005283017 0.047634843 6 47 -0.014782608 -0.000774802 -0.000939302 7 47 -0.002959218 -0.001474934 -0.004040307 8 7 0.012776590 0.018225316 -0.012447614 9 6 -0.041356040 0.010385298 0.007038776 10 6 0.031968983 -0.013161926 -0.009512217 11 6 -0.000166159 0.000580622 0.008907643 12 6 -0.002026072 0.001579776 -0.004266432 13 6 -0.001972834 -0.002983925 0.001473968 14 1 -0.003500324 0.000182837 -0.000421793 15 1 0.013397829 0.021700634 0.005472618 16 1 -0.008458526 0.002783086 0.002437680 17 1 0.001471170 0.000364017 -0.000691223 18 1 -0.001202527 -0.000448902 0.000302429 ------------------------------------------------------------------- Cartesian Forces: Max 0.047634843 RMS 0.012682236 Leave Link 716 at Wed Jul 16 11:20:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030879934 RMS 0.005338918 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 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00053. Iteration 1 RMS(Cart)= 0.05769462 RMS(Int)= 0.00117092 Iteration 2 RMS(Cart)= 0.00092787 RMS(Int)= 0.00099464 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00099464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08693 0.00718 0.03238 0.00000 0.03247 5.11940 R2 5.33641 0.00148 0.02331 0.00000 0.02267 5.35908 R3 5.20866 0.00297 0.02079 0.00000 0.02030 5.22897 R4 3.85416 0.02186 0.15832 0.00000 0.15838 4.01254 R5 5.28225 0.00412 0.03117 0.00000 0.03234 5.31459 R6 5.37418 0.00576 0.06525 0.00000 0.06598 5.44016 R7 4.74503 0.03088 0.18199 0.00000 0.18367 4.92870 R8 5.38366 0.00495 0.05418 0.00000 0.05430 5.43797 R9 5.31844 0.00131 0.01027 0.00000 0.01082 5.32926 R10 4.43342 0.01751 0.16181 0.00000 0.16192 4.59534 R11 5.47059 0.00366 0.03876 0.00000 0.03733 5.50792 R12 4.88511 0.01752 0.11550 0.00000 0.11448 4.99959 R13 4.97818 0.01306 0.08576 0.00000 0.08521 5.06339 R14 5.36853 0.00489 0.03926 0.00000 0.03866 5.40719 R15 2.58707 -0.00456 -0.00875 0.00000 -0.00797 2.57911 R16 2.56504 -0.00148 -0.00489 0.00000 -0.00504 2.56001 R17 2.68337 -0.00873 -0.03454 0.00000 -0.03427 2.64911 R18 2.09955 -0.00300 0.03687 0.00000 0.03710 2.13665 R19 2.64921 0.00416 0.04230 0.00000 0.04245 2.69166 R20 2.06168 -0.00239 -0.04585 0.00000 -0.04585 2.01583 R21 2.67454 -0.00453 0.00707 0.00000 0.00685 2.68139 R22 2.05343 0.00005 -0.00184 0.00000 -0.00184 2.05158 R23 2.65576 0.00063 0.00086 0.00000 0.00051 2.65626 R24 2.05213 -0.00020 0.00054 0.00000 0.00054 2.05266 R25 2.05221 0.00040 -0.00110 0.00000 -0.00110 2.05111 A1 1.24455 0.00034 0.00561 0.00000 0.00539 1.24994 A2 2.14550 -0.00123 -0.00467 0.00000 -0.00541 2.14008 A3 1.35331 0.00519 0.03357 0.00000 0.03335 1.38666 A4 1.53461 -0.00019 0.00203 0.00000 0.00225 1.53686 A5 2.15823 -0.00135 -0.00491 0.00000 -0.00595 2.15229 A6 2.09821 0.00005 0.00120 0.00000 0.00049 2.09870 A7 1.56723 -0.00235 -0.00435 0.00000 -0.00485 1.56237 A8 2.07738 0.00003 -0.00096 0.00000 -0.00337 2.07401 A9 2.12644 -0.00153 -0.00357 0.00000 -0.00527 2.12117 A10 1.46298 0.00420 0.02855 0.00000 0.02848 1.49146 A11 2.02056 0.00006 -0.00142 0.00000 -0.00383 2.01673 A12 1.49910 0.00890 0.04614 0.00000 0.04644 1.54554 A13 2.07026 -0.00025 -0.00300 0.00000 -0.00472 2.06554 A14 1.64756 0.00924 0.04476 0.00000 0.04399 1.69154 A15 1.75631 0.00397 0.01909 0.00000 0.01910 1.77541 A16 1.72805 -0.00127 0.00015 0.00000 -0.00027 1.72778 A17 2.04493 0.00130 0.00757 0.00000 0.00741 2.05233 A18 1.97352 0.00437 0.01829 0.00000 0.01748 1.99100 A19 2.35572 -0.01006 -0.04946 0.00000 -0.04726 2.30846 A20 1.98213 0.00410 0.01792 0.00000 0.01733 1.99946 A21 2.06397 0.00143 0.00986 0.00000 0.00956 2.07353 A22 1.88643 0.00403 0.02222 0.00000 0.02339 1.90983 A23 2.33212 -0.00466 -0.00772 0.00000 -0.00876 2.32336 A24 2.06132 0.00057 -0.01534 0.00000 -0.01560 2.04573 A25 2.11914 0.00380 0.04470 0.00000 0.04318 2.16232 A26 1.97405 -0.00251 -0.02993 0.00000 -0.03165 1.94240 A27 2.12978 0.00104 0.01282 0.00000 0.01075 2.14053 A28 2.07494 -0.00189 -0.01936 0.00000 -0.02109 2.05386 A29 2.04361 0.00523 0.04009 0.00000 0.03836 2.08197 A30 2.12672 -0.00134 0.00316 0.00000 0.00079 2.12751 A31 2.06741 0.00071 0.00029 0.00000 0.00012 2.06753 A32 2.11558 -0.00101 -0.00029 0.00000 -0.00029 2.11529 A33 2.09963 0.00034 0.00049 0.00000 0.00050 2.10013 A34 2.07422 -0.00028 -0.00213 0.00000 -0.00281 2.07142 A35 2.12298 -0.00053 -0.00146 0.00000 -0.00119 2.12179 A36 2.08560 0.00083 0.00395 0.00000 0.00423 2.08982 A37 2.14509 -0.00152 0.00941 0.00000 0.00890 2.15400 A38 2.02944 0.00036 -0.01128 0.00000 -0.01102 2.01842 A39 2.10864 0.00117 0.00186 0.00000 0.00210 2.11075 A40 2.73665 0.00080 0.00990 0.00000 0.01051 2.74716 A41 4.11188 0.00224 0.01263 0.00000 0.01222 4.12410 A42 3.13252 0.00105 0.00575 0.00000 0.00462 3.13714 A43 3.18553 -0.00048 0.00262 0.00000 0.00087 3.18640 A44 3.20005 -0.00217 -0.00824 0.00000 -0.00852 3.19153 D1 -1.53044 -0.00922 -0.05500 0.00000 -0.05426 -1.58470 D2 1.73558 0.00324 0.01787 0.00000 0.01794 1.75352 D3 -0.04820 0.00001 -0.00190 0.00000 -0.00146 -0.04967 D4 -0.03773 -0.00309 -0.02202 0.00000 -0.02170 -0.05943 D5 1.34470 0.00075 0.00623 0.00000 0.00581 1.35050 D6 -0.00057 -0.00027 -0.00033 0.00000 -0.00029 -0.00087 D7 0.03746 0.00282 0.02189 0.00000 0.02166 0.05913 D8 -1.24882 -0.00363 -0.02154 0.00000 -0.02127 -1.27009 D9 0.26812 -0.00171 -0.01599 0.00000 -0.01582 0.25230 D10 -0.83368 -0.00028 -0.00743 0.00000 -0.00754 -0.84123 D11 1.33762 -0.00252 -0.02006 0.00000 -0.01976 1.31786 D12 0.01334 0.00127 0.01352 0.00000 0.01331 0.02665 D13 3.06283 0.00062 0.00064 0.00000 0.00033 3.06316 D14 1.09124 0.00082 0.01383 0.00000 0.01266 1.10391 D15 -2.14245 0.00016 0.00095 0.00000 -0.00032 -2.14277 D16 2.17360 -0.00034 0.00605 0.00000 0.00582 2.17943 D17 -1.06009 -0.00100 -0.00683 0.00000 -0.00716 -1.06725 D18 -3.11918 0.00022 0.00777 0.00000 0.00870 -3.11049 D19 -0.06970 -0.00044 -0.00511 0.00000 -0.00428 -0.07398 D20 -2.09429 0.00131 0.01121 0.00000 0.01179 -2.08250 D21 0.95520 0.00065 -0.00167 0.00000 -0.00119 0.95401 D22 -1.02645 0.00183 0.01428 0.00000 0.01434 -1.01211 D23 2.02304 0.00117 0.00140 0.00000 0.00136 2.02440 D24 0.01946 0.00186 0.01142 0.00000 0.01142 0.03088 D25 -0.00341 -0.00055 -0.00201 0.00000 -0.00200 -0.00541 D26 0.00279 0.00025 0.00166 0.00000 0.00168 0.00447 D27 -0.01883 -0.00133 -0.01108 0.00000 -0.01118 -0.03000 D28 2.84716 0.00485 0.05039 0.00000 0.05160 2.89876 D29 0.06461 -0.00195 -0.02227 0.00000 -0.02083 0.04378 D30 -0.21888 0.00574 0.06089 0.00000 0.06225 -0.15663 D31 -3.00142 -0.00105 -0.01177 0.00000 -0.01019 -3.01161 D32 -2.96041 -0.00162 -0.00899 0.00000 -0.00727 -2.96769 D33 0.17660 -0.00156 -0.01101 0.00000 -0.01023 0.16638 D34 0.08190 -0.00223 -0.02155 0.00000 -0.01945 0.06245 D35 -3.06427 -0.00217 -0.02358 0.00000 -0.02241 -3.08668 D36 0.25133 -0.00714 -0.07666 0.00000 -0.07766 0.17368 D37 3.10625 0.00006 0.00082 0.00000 0.00041 3.10666 D38 3.00181 -0.00039 -0.00725 0.00000 -0.00470 2.99711 D39 -0.42646 0.00682 0.07024 0.00000 0.07337 -0.35309 D40 -0.29446 0.00341 0.03439 0.00000 0.03293 -0.26152 D41 -3.07452 -0.00407 -0.04730 0.00000 -0.04616 -3.12068 D42 -0.13974 0.00412 0.04733 0.00000 0.04631 -0.09342 D43 2.96590 0.00557 0.06064 0.00000 0.05930 3.02520 D44 -2.98044 -0.00455 -0.04148 0.00000 -0.04019 -3.02063 D45 0.12520 -0.00310 -0.02817 0.00000 -0.02720 0.09800 D46 0.00989 0.00004 0.00105 0.00000 0.00015 0.01004 D47 -3.10168 -0.00087 -0.01072 0.00000 -0.01080 -3.11248 D48 -3.09608 -0.00137 -0.01211 0.00000 -0.01271 -3.10879 D49 0.07553 -0.00228 -0.02388 0.00000 -0.02366 0.05187 D50 0.02160 -0.00111 -0.01506 0.00000 -0.01478 0.00683 D51 -3.11521 -0.00116 -0.01293 0.00000 -0.01164 -3.12685 D52 3.13383 -0.00024 -0.00368 0.00000 -0.00412 3.12971 D53 -0.00298 -0.00030 -0.00155 0.00000 -0.00099 -0.00397 Item Value Threshold Converged? Maximum Force 0.030880 0.000450 NO RMS Force 0.005339 0.000300 NO Maximum Displacement 0.261329 0.001800 NO RMS Displacement 0.058139 0.001200 NO Predicted change in Energy=-1.613484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:20:47 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.008713 -0.129176 -0.024024 2 47 0 -0.002333 -0.090864 2.684768 3 47 0 2.465600 -0.294910 1.351713 4 47 0 2.388408 -0.367430 4.264453 5 47 0 -0.054282 -0.340932 5.280390 6 47 0 -2.478368 -0.249246 4.142518 7 47 0 -2.447572 -0.174468 1.282299 8 7 0 0.385819 2.309067 2.629422 9 6 0 0.419649 2.733605 1.332766 10 6 0 0.344238 4.079714 0.948739 11 6 0 0.443835 5.066069 1.971483 12 6 0 0.496581 4.636170 3.322692 13 6 0 0.460781 3.257413 3.593904 14 1 0 0.500368 6.122979 1.729854 15 1 0 0.215391 1.882740 0.616723 16 1 0 0.409906 4.331729 -0.085715 17 1 0 0.545786 5.345697 4.143685 18 1 0 0.485286 2.888650 4.614447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.709071 0.000000 3 Ag 2.835903 2.812360 0.000000 4 Ag 4.918740 2.878809 2.914666 0.000000 5 Ag 5.308835 2.608157 4.667593 2.645669 0.000000 6 Ag 4.844965 2.877649 5.677455 4.869737 2.679431 7 Ag 2.767049 2.820125 4.915138 5.684821 4.662648 8 N 3.625115 2.431747 3.569135 3.721199 3.774098 9 C 3.196856 3.159684 3.654885 4.699705 5.026045 10 C 4.334236 4.530743 4.878514 5.911826 6.201945 11 C 5.583674 5.225113 5.762963 6.209830 6.358667 12 C 5.845028 4.795906 5.663687 5.431569 5.376577 13 C 4.977832 3.500280 4.654645 4.159912 4.007195 14 H 6.513424 6.306855 6.722680 7.219024 7.395680 15 H 2.123343 2.866937 3.216490 4.805331 5.173706 16 H 4.480928 5.234964 5.262876 6.702278 7.130520 17 H 6.903007 5.655535 6.580064 6.004137 5.830088 18 H 5.555783 3.583146 4.970124 3.787668 3.341379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.861362 0.000000 8 N 4.127710 4.001348 0.000000 9 C 5.019024 4.084163 1.364806 0.000000 10 C 6.075131 5.099366 2.441642 1.401846 0.000000 11 C 6.442456 6.024818 2.835016 2.418457 1.424366 12 C 5.778384 5.997789 2.430700 2.754175 2.443052 13 C 4.608279 5.057652 1.354697 2.321381 2.772482 14 H 7.436334 6.967675 3.920239 3.413510 2.193046 15 H 4.922695 3.430229 2.064402 1.130668 2.225653 16 H 6.870619 5.508398 3.385810 2.136863 1.066733 17 H 6.359945 6.900721 3.397015 3.839297 3.442530 18 H 4.341930 5.393289 2.070298 3.285997 3.856934 11 12 13 14 15 11 C 0.000000 12 C 1.418930 0.000000 13 C 2.429768 1.405635 0.000000 14 H 1.085652 2.178933 3.418730 0.000000 15 H 3.467152 3.870751 3.288396 4.393165 0.000000 16 H 2.184598 3.423074 3.833580 2.552068 2.555152 17 H 2.192498 1.086222 2.161115 2.536298 4.953857 18 H 3.424636 2.173151 1.085401 4.333819 4.131162 16 17 18 16 H 0.000000 17 H 4.351370 0.000000 18 H 4.917284 2.502470 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.371503 -2.180715 -0.842240 2 47 0 0.089109 0.032606 -0.288265 3 47 0 -2.629724 0.359303 -0.929030 4 47 0 -0.970766 2.705002 -0.438283 5 47 0 1.585045 2.153895 -0.033714 6 47 0 2.943818 -0.154775 0.022201 7 47 0 1.351167 -2.483987 -0.452803 8 7 0 -0.666905 -0.071458 2.020632 9 6 0 -1.471475 -1.161403 2.186109 10 6 0 -1.846410 -1.673714 3.435962 11 6 0 -1.539586 -0.895725 4.588963 12 6 0 -0.775628 0.288288 4.422104 13 6 0 -0.365055 0.649407 3.127178 14 1 0 -1.896565 -1.183699 5.572973 15 1 0 -1.548521 -1.763446 1.232160 16 1 0 -2.505388 -2.511394 3.480221 17 1 0 -0.490111 0.904982 5.269481 18 1 0 0.232025 1.540120 2.959183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1372835 0.1355290 0.0990762 Leave Link 202 at Wed Jul 16 11:20:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 2012.1857680494 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:21:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4589 LenP2D= 20142. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1139 NPtTot= 218116 NUsed= 226162 NTot= 226194 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:21:27 2008, MaxMem= 1009254400 cpu: 29.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:21:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9915.19583613529 Leave Link 401 at Wed Jul 16 11:22:00 2008, MaxMem= 1009254400 cpu: 44.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226161 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118817. IEnd= 434439 IEndB= 434439 NGot=1009254400 MDV= 278350832 LenX= 278350832 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1267.93275184845 DIIS: error= 4.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.93275184845 IErMin= 1 ErrMin= 4.93D-02 ErrMax= 4.93D-02 EMaxC= 1.00D-01 BMatC= 1.14D+00 BMatP= 1.14D+00 IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.97D-02 MaxDP=8.24D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.35851328822 Delta-E= 0.574238560235 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.40D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1267.93275184845 IErMin= 1 ErrMin= 4.93D-02 ErrMax= 1.40D-01 EMaxC= 1.00D+00 BMatC= 9.47D+00 BMatP= 1.14D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D+00 0.891D-01 Coeff: 0.911D+00 0.891D-01 Gap= -0.050 Goal= None Shift= 0.000 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=7.41D-03 MaxDP=1.89D-01 DE= 5.74D-01 OVMax= 9.70D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.78086609005 Delta-E= -1.422352801832 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.78086609005 IErMin= 3 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D+00 BMatC= 1.49D-01 BMatP= 1.14D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01 0.781D-01 0.897D+00 Coeff: 0.244D-01 0.781D-01 0.897D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.11D-03 MaxDP=3.66D-02 DE=-1.42D+00 OVMax= 4.64D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.81004448971 Delta-E= -0.029178399659 Rises=F Damp=F DIIS: error= 7.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.81004448971 IErMin= 4 ErrMin= 7.09D-03 ErrMax= 7.09D-03 EMaxC= 1.00D+00 BMatC= 5.53D-02 BMatP= 1.49D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-01 0.483D-02 0.396D+00 0.632D+00 Coeff: -0.332D-01 0.483D-02 0.396D+00 0.632D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=2.69D-02 DE=-2.92D-02 OVMax= 3.63D-02 Cycle 5 Pass 1 IDiag 1: E= -1268.82267549454 Delta-E= -0.012631004834 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.82267549454 IErMin= 5 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D+00 BMatC= 7.41D-03 BMatP= 5.53D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01-0.151D-02 0.202D+00 0.389D+00 0.430D+00 Coeff: -0.202D-01-0.151D-02 0.202D+00 0.389D+00 0.430D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=1.28D-02 DE=-1.26D-02 OVMax= 1.70D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.82479132717 Delta-E= -0.002115832622 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.82479132717 IErMin= 6 ErrMin= 6.18D-04 ErrMax= 6.18D-04 EMaxC= 1.00D+00 BMatC= 2.71D-04 BMatP= 7.41D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02-0.484D-03 0.616D-01 0.132D+00 0.198D+00 0.616D+00 Coeff: -0.661D-02-0.484D-03 0.616D-01 0.132D+00 0.198D+00 0.616D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.35D-03 DE=-2.12D-03 OVMax= 1.24D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.82486342852 Delta-E= -0.000072101357 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.82486342852 IErMin= 7 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D+00 BMatC= 9.57D-05 BMatP= 2.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03 0.110D-04-0.511D-03 0.969D-02 0.420D-01 0.396D+00 Coeff-Com: 0.553D+00 Coeff: -0.425D-03 0.110D-04-0.511D-03 0.969D-02 0.420D-01 0.396D+00 Coeff: 0.553D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=1.46D-03 DE=-7.21D-05 OVMax= 1.03D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.82490547843 Delta-E= -0.000042049903 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.82490547843 IErMin= 8 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 9.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.793D-05-0.497D-02-0.426D-02 0.870D-02 0.175D+00 Coeff-Com: 0.321D+00 0.504D+00 Coeff: 0.182D-03-0.793D-05-0.497D-02-0.426D-02 0.870D-02 0.175D+00 Coeff: 0.321D+00 0.504D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=7.75D-04 DE=-4.20D-05 OVMax= 6.75D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.82491478517 Delta-E= -0.000009306740 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.82491478517 IErMin= 9 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D+00 BMatC= 1.20D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03 0.130D-04-0.205D-02-0.422D-02-0.633D-02-0.136D-01 Coeff-Com: 0.971D-03 0.156D+00 0.869D+00 Coeff: 0.196D-03 0.130D-04-0.205D-02-0.422D-02-0.633D-02-0.136D-01 Coeff: 0.971D-03 0.156D+00 0.869D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=1.22D-03 DE=-9.31D-06 OVMax= 1.02D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.82492255453 Delta-E= -0.000007769361 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.82492255453 IErMin=10 ErrMin= 8.88D-05 ErrMax= 8.88D-05 EMaxC= 1.00D+00 BMatC= 6.43D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04 0.378D-05 0.304D-03-0.765D-03-0.467D-02-0.407D-01 Coeff-Com: -0.695D-01-0.825D-01 0.308D+00 0.890D+00 Coeff: 0.519D-04 0.378D-05 0.304D-03-0.765D-03-0.467D-02-0.407D-01 Coeff: -0.695D-01-0.825D-01 0.308D+00 0.890D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.20D-03 DE=-7.77D-06 OVMax= 9.64D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.82492811340 Delta-E= -0.000005558873 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.82492811340 IErMin=11 ErrMin= 6.70D-05 ErrMax= 6.70D-05 EMaxC= 1.00D+00 BMatC= 5.11D-07 BMatP= 6.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03-0.169D-04 0.260D-02 0.457D-02 0.314D-02-0.192D-01 Coeff-Com: -0.581D-01-0.245D+00-0.696D+00 0.868D+00 0.114D+01 Coeff: -0.194D-03-0.169D-04 0.260D-02 0.457D-02 0.314D-02-0.192D-01 Coeff: -0.581D-01-0.245D+00-0.696D+00 0.868D+00 0.114D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=2.11D-03 DE=-5.56D-06 OVMax= 1.74D-02 Cycle 12 Pass 1 IDiag 1: E= -1268.82493421407 Delta-E= -0.000006100674 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.82493421407 IErMin=12 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D+00 BMatC= 1.93D-07 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03-0.755D-05 0.155D-02 0.308D-02 0.325D-02-0.585D-03 Coeff-Com: -0.159D-01-0.130D+00-0.565D+00 0.356D+00 0.766D+00 0.582D+00 Coeff: -0.133D-03-0.755D-05 0.155D-02 0.308D-02 0.325D-02-0.585D-03 Coeff: -0.159D-01-0.130D+00-0.565D+00 0.356D+00 0.766D+00 0.582D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=7.02D-04 DE=-6.10D-06 OVMax= 5.68D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.82493514000 Delta-E= -0.000000925925 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.82493514000 IErMin=13 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D+00 BMatC= 5.15D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-05 0.202D-05-0.174D-03 0.558D-04 0.895D-03 0.105D-01 Coeff-Com: 0.205D-01 0.306D-01-0.758D-01-0.175D+00-0.122D-01 0.370D+00 Coeff-Com: 0.831D+00 Coeff: -0.552D-05 0.202D-05-0.174D-03 0.558D-04 0.895D-03 0.105D-01 Coeff: 0.205D-01 0.306D-01-0.758D-01-0.175D+00-0.122D-01 0.370D+00 Coeff: 0.831D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=5.28D-04 DE=-9.26D-07 OVMax= 4.20D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.82493546201 Delta-E= -0.000000322011 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.82493546201 IErMin=14 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04 0.155D-06-0.498D-03-0.788D-03-0.434D-03 0.537D-02 Coeff-Com: 0.151D-01 0.537D-01 0.127D+00-0.214D+00-0.234D+00 0.545D-01 Coeff-Com: 0.517D+00 0.677D+00 Coeff: 0.316D-04 0.155D-06-0.498D-03-0.788D-03-0.434D-03 0.537D-02 Coeff: 0.151D-01 0.537D-01 0.127D+00-0.214D+00-0.234D+00 0.545D-01 Coeff: 0.517D+00 0.677D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=1.98D-04 DE=-3.22D-07 OVMax= 1.64D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.82493550907 Delta-E= -0.000000047063 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.82493550907 IErMin=15 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D+00 BMatC= 1.85D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04 0.276D-06-0.131D-03-0.269D-03-0.277D-03 0.101D-03 Coeff-Com: 0.111D-02 0.934D-02 0.514D-01-0.263D-01-0.751D-01-0.399D-01 Coeff-Com: -0.193D-01 0.235D+00 0.865D+00 Coeff: 0.112D-04 0.276D-06-0.131D-03-0.269D-03-0.277D-03 0.101D-03 Coeff: 0.111D-02 0.934D-02 0.514D-01-0.263D-01-0.751D-01-0.399D-01 Coeff: -0.193D-01 0.235D+00 0.865D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.43D-05 DE=-4.71D-08 OVMax= 3.95D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.82493551241 Delta-E= -0.000000003341 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.82493551241 IErMin=16 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D+00 BMatC= 9.59D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-05 0.308D-06-0.290D-04-0.864D-04-0.125D-03-0.517D-03 Coeff-Com: -0.984D-03 0.193D-03 0.181D-01 0.610D-02-0.217D-01-0.284D-01 Coeff-Com: -0.758D-01 0.599D-01 0.563D+00 0.480D+00 Coeff: 0.379D-05 0.308D-06-0.290D-04-0.864D-04-0.125D-03-0.517D-03 Coeff: -0.984D-03 0.193D-03 0.181D-01 0.610D-02-0.217D-01-0.284D-01 Coeff: -0.758D-01 0.599D-01 0.563D+00 0.480D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=1.98D-05 DE=-3.34D-09 OVMax= 1.16D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.82493551314 Delta-E= -0.000000000730 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.82493551314 IErMin=17 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D+00 BMatC= 1.02D-10 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-06 0.160D-07 0.102D-04 0.984D-05-0.676D-05-0.243D-03 Coeff-Com: -0.692D-03-0.167D-02-0.100D-02 0.708D-02 0.416D-02-0.536D-02 Coeff-Com: -0.303D-01-0.224D-01 0.832D-01 0.252D+00 0.716D+00 Coeff: -0.262D-06 0.160D-07 0.102D-04 0.984D-05-0.676D-05-0.243D-03 Coeff: -0.692D-03-0.167D-02-0.100D-02 0.708D-02 0.416D-02-0.536D-02 Coeff: -0.303D-01-0.224D-01 0.832D-01 0.252D+00 0.716D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=7.85D-06 DE=-7.30D-10 OVMax= 4.79D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.82493551326 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.82493551326 IErMin=18 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D+00 BMatC= 2.14D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-06-0.889D-07 0.862D-05 0.189D-04 0.159D-04-0.225D-05 Coeff-Com: -0.812D-04-0.808D-03-0.351D-02 0.198D-02 0.538D-02 0.220D-02 Coeff-Com: 0.575D-03-0.204D-01-0.627D-01 0.315D-01 0.320D+00 0.726D+00 Coeff: -0.693D-06-0.889D-07 0.862D-05 0.189D-04 0.159D-04-0.225D-05 Coeff: -0.812D-04-0.808D-03-0.351D-02 0.198D-02 0.538D-02 0.220D-02 Coeff: 0.575D-03-0.204D-01-0.627D-01 0.315D-01 0.320D+00 0.726D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=2.40D-06 DE=-1.13D-10 OVMax= 1.48D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.82493551326 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.82493551326 IErMin=19 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D+00 BMatC= 8.80D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-06-0.106D-07 0.250D-05 0.943D-05 0.122D-04 0.681D-04 Coeff-Com: 0.157D-03 0.240D-04-0.209D-02-0.836D-03 0.223D-02 0.333D-02 Coeff-Com: 0.103D-01-0.665D-02-0.683D-01-0.623D-01-0.287D-01 0.418D+00 Coeff-Com: 0.735D+00 Coeff: -0.387D-06-0.106D-07 0.250D-05 0.943D-05 0.122D-04 0.681D-04 Coeff: 0.157D-03 0.240D-04-0.209D-02-0.836D-03 0.223D-02 0.333D-02 Coeff: 0.103D-01-0.665D-02-0.683D-01-0.623D-01-0.287D-01 0.418D+00 Coeff: 0.735D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.07D-06 DE=-4.55D-13 OVMax= 5.52D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.82493551326 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.82493551326 IErMin=20 ErrMin= 9.42D-08 ErrMax= 9.42D-08 EMaxC= 1.00D+00 BMatC= 1.92D-12 BMatP= 8.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-06 0.173D-07-0.322D-05-0.639D-05-0.308D-05 0.156D-04 Coeff-Com: 0.623D-04 0.409D-03 0.122D-02-0.109D-02-0.204D-02-0.366D-03 Coeff-Com: 0.172D-02 0.900D-02 0.135D-01-0.361D-01-0.161D+00-0.169D+00 Coeff-Com: 0.140D+00 0.120D+01 Coeff: 0.214D-06 0.173D-07-0.322D-05-0.639D-05-0.308D-05 0.156D-04 Coeff: 0.623D-04 0.409D-03 0.122D-02-0.109D-02-0.204D-02-0.366D-03 Coeff: 0.172D-02 0.900D-02 0.135D-01-0.361D-01-0.161D+00-0.169D+00 Coeff: 0.140D+00 0.120D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=9.97D-07 DE=-2.27D-12 OVMax= 2.06D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.82493551330 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.82493551330 IErMin=20 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D+00 BMatC= 4.03D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-07-0.316D-06-0.171D-05-0.136D-05-0.121D-04-0.261D-04 Coeff-Com: -0.163D-04 0.403D-03 0.879D-04-0.361D-03-0.620D-03-0.187D-02 Coeff-Com: 0.188D-02 0.146D-01 0.104D-01-0.112D-01-0.116D+00-0.147D+00 Coeff-Com: 0.189D+00 0.106D+01 Coeff: 0.530D-07-0.316D-06-0.171D-05-0.136D-05-0.121D-04-0.261D-04 Coeff: -0.163D-04 0.403D-03 0.879D-04-0.361D-03-0.620D-03-0.187D-02 Coeff: 0.188D-02 0.146D-01 0.104D-01-0.112D-01-0.116D+00-0.147D+00 Coeff: 0.189D+00 0.106D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.95D-09 MaxDP=4.62D-07 DE=-3.68D-11 OVMax= 8.47D-07 SCF Done: E(UB+HF-LYP) = -1268.82493551 A.U. after 21 cycles Convg = 0.8950D-08 -V/T = 3.0310 S**2 = 0.7569 KE= 6.247412109042D+02 PE=-6.793573881560D+03 EE= 2.887821967094D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 11:28:08 2008, MaxMem= 1009254400 cpu: 1420.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4589 LenP2D= 20142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:28:32 2008, MaxMem= 1009254400 cpu: 52.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:28:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:30:15 2008, MaxMem= 1009254400 cpu: 324.7 (Enter /share/apps//g03/l716.exe) Dipole =-5.09676152D-01-3.57428159D-01 1.85086132D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000401580 -0.013642679 -0.011215710 2 47 -0.000447489 -0.000317773 -0.004478601 3 47 0.002514808 -0.003376541 -0.003540450 4 47 0.010281377 -0.001803393 -0.002420206 5 47 -0.002079737 -0.004026071 0.026611724 6 47 -0.008722244 -0.000480952 -0.000833766 7 47 -0.002016709 -0.001145871 -0.003220448 8 7 0.008504622 0.017330551 -0.008280605 9 6 -0.034166354 -0.019794785 -0.008332098 10 6 0.023026910 0.004930666 0.023247355 11 6 -0.000797446 -0.010749142 0.001623454 12 6 -0.001334201 0.003371634 -0.010713863 13 6 -0.001258945 -0.004951237 0.006326072 14 1 -0.002303324 0.000717155 -0.000945819 15 1 0.013763329 0.028187673 0.009242796 16 1 -0.005606015 0.005206883 -0.013615713 17 1 0.000984345 0.000055506 -0.000790052 18 1 -0.000744506 0.000488376 0.001335929 ------------------------------------------------------------------- Cartesian Forces: Max 0.034166354 RMS 0.010629192 Leave Link 716 at Wed Jul 16 11:30:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016912886 RMS 0.004090899 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 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.836 Quartic linear search produced a step of 1.00067. Iteration 1 RMS(Cart)= 0.05765870 RMS(Int)= 0.00115847 Iteration 2 RMS(Cart)= 0.00089942 RMS(Int)= 0.00098456 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00098456 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.11940 0.00618 0.03249 0.00000 0.03258 5.15198 R2 5.35908 0.00000 0.02269 0.00000 0.02208 5.38116 R3 5.22897 0.00212 0.02032 0.00000 0.01986 5.24882 R4 4.01254 0.01617 0.15848 0.00000 0.15850 4.17103 R5 5.31459 0.00317 0.03236 0.00000 0.03352 5.34811 R6 5.44016 0.00266 0.06603 0.00000 0.06686 5.50702 R7 4.92870 0.01691 0.18380 0.00000 0.18545 5.11415 R8 5.43797 0.00243 0.05434 0.00000 0.05455 5.49252 R9 5.32926 0.00124 0.01083 0.00000 0.01136 5.34063 R10 4.59534 0.00855 0.16203 0.00000 0.16215 4.75749 R11 5.50792 0.00194 0.03735 0.00000 0.03592 5.54384 R12 4.99959 0.00960 0.11455 0.00000 0.11344 5.11303 R13 5.06339 0.00794 0.08526 0.00000 0.08463 5.14802 R14 5.40719 0.00329 0.03869 0.00000 0.03809 5.44528 R15 2.57911 -0.00172 -0.00797 0.00000 -0.00726 2.57185 R16 2.56001 0.00052 -0.00504 0.00000 -0.00515 2.55486 R17 2.64911 0.00147 -0.03429 0.00000 -0.03401 2.61509 R18 2.13665 -0.01543 0.03713 0.00000 0.03730 2.17396 R19 2.69166 -0.01091 0.04248 0.00000 0.04259 2.73425 R20 2.01583 0.01410 -0.04588 0.00000 -0.04588 1.96996 R21 2.68139 -0.00880 0.00685 0.00000 0.00662 2.68801 R22 2.05158 0.00079 -0.00184 0.00000 -0.00184 2.04974 R23 2.65626 0.00137 0.00051 0.00000 0.00019 2.65646 R24 2.05266 -0.00052 0.00054 0.00000 0.00054 2.05320 R25 2.05111 0.00107 -0.00110 0.00000 -0.00110 2.05001 A1 1.24994 0.00023 0.00539 0.00000 0.00521 1.25514 A2 2.14008 -0.00100 -0.00542 0.00000 -0.00615 2.13393 A3 1.38666 0.00371 0.03337 0.00000 0.03313 1.41978 A4 1.53686 -0.00016 0.00225 0.00000 0.00243 1.53929 A5 2.15229 -0.00137 -0.00595 0.00000 -0.00694 2.14535 A6 2.09870 -0.00010 0.00049 0.00000 -0.00020 2.09850 A7 1.56237 -0.00200 -0.00486 0.00000 -0.00534 1.55703 A8 2.07401 -0.00017 -0.00338 0.00000 -0.00555 2.06846 A9 2.12117 -0.00174 -0.00527 0.00000 -0.00692 2.11425 A10 1.49146 0.00273 0.02850 0.00000 0.02829 1.51975 A11 2.01673 0.00010 -0.00383 0.00000 -0.00614 2.01059 A12 1.54554 0.00629 0.04647 0.00000 0.04655 1.59209 A13 2.06554 0.00001 -0.00472 0.00000 -0.00628 2.05926 A14 1.69154 0.00664 0.04402 0.00000 0.04311 1.73466 A15 1.77541 0.00302 0.01911 0.00000 0.01899 1.79441 A16 1.72778 -0.00098 -0.00027 0.00000 -0.00069 1.72709 A17 2.05233 0.00094 0.00741 0.00000 0.00727 2.05961 A18 1.99100 0.00250 0.01749 0.00000 0.01679 2.00779 A19 2.30846 -0.00562 -0.04730 0.00000 -0.04531 2.26315 A20 1.99946 0.00213 0.01734 0.00000 0.01681 2.01627 A21 2.07353 0.00093 0.00957 0.00000 0.00931 2.08284 A22 1.90983 -0.00046 0.02341 0.00000 0.02452 1.93435 A23 2.32336 -0.00291 -0.00876 0.00000 -0.00973 2.31363 A24 2.04573 0.00334 -0.01561 0.00000 -0.01588 2.02984 A25 2.16232 -0.00462 0.04321 0.00000 0.04164 2.20396 A26 1.94240 0.00389 -0.03168 0.00000 -0.03321 1.90918 A27 2.14053 0.00199 0.01076 0.00000 0.00860 2.14914 A28 2.05386 0.00268 -0.02110 0.00000 -0.02277 2.03109 A29 2.08197 0.00095 0.03838 0.00000 0.03652 2.11848 A30 2.12751 -0.00256 0.00079 0.00000 -0.00149 2.12602 A31 2.06753 0.00248 0.00012 0.00000 -0.00009 2.06744 A32 2.11529 -0.00219 -0.00029 0.00000 -0.00026 2.11503 A33 2.10013 -0.00027 0.00050 0.00000 0.00053 2.10066 A34 2.07142 0.00150 -0.00281 0.00000 -0.00343 2.06799 A35 2.12179 -0.00131 -0.00119 0.00000 -0.00094 2.12085 A36 2.08982 -0.00018 0.00423 0.00000 0.00449 2.09431 A37 2.15400 -0.00470 0.00891 0.00000 0.00844 2.16244 A38 2.01842 0.00325 -0.01103 0.00000 -0.01079 2.00763 A39 2.11075 0.00145 0.00210 0.00000 0.00232 2.11306 A40 2.74716 -0.00156 0.01052 0.00000 0.01100 2.75816 A41 4.12410 0.00160 0.01223 0.00000 0.01184 4.13594 A42 3.13714 0.00087 0.00462 0.00000 0.00349 3.14063 A43 3.18640 -0.00103 0.00087 0.00000 -0.00094 3.18546 A44 3.19153 -0.00206 -0.00852 0.00000 -0.00885 3.18268 D1 -1.58470 -0.00638 -0.05429 0.00000 -0.05332 -1.63802 D2 1.75352 0.00219 0.01795 0.00000 0.01781 1.77133 D3 -0.04967 -0.00012 -0.00147 0.00000 -0.00110 -0.05077 D4 -0.05943 -0.00225 -0.02172 0.00000 -0.02135 -0.08078 D5 1.35050 0.00037 0.00581 0.00000 0.00535 1.35586 D6 -0.00087 -0.00019 -0.00029 0.00000 -0.00026 -0.00112 D7 0.05913 0.00206 0.02168 0.00000 0.02140 0.08053 D8 -1.27009 -0.00248 -0.02129 0.00000 -0.02096 -1.29105 D9 0.25230 -0.00125 -0.01583 0.00000 -0.01563 0.23666 D10 -0.84123 -0.00027 -0.00755 0.00000 -0.00759 -0.84881 D11 1.31786 -0.00187 -0.01977 0.00000 -0.01943 1.29843 D12 0.02665 0.00103 0.01332 0.00000 0.01311 0.03977 D13 3.06316 0.00085 0.00033 0.00000 0.00004 3.06320 D14 1.10391 0.00023 0.01267 0.00000 0.01148 1.11538 D15 -2.14277 0.00005 -0.00032 0.00000 -0.00159 -2.14437 D16 2.17943 -0.00044 0.00583 0.00000 0.00554 2.18497 D17 -1.06725 -0.00061 -0.00716 0.00000 -0.00753 -1.07478 D18 -3.11049 0.00016 0.00870 0.00000 0.00962 -3.10087 D19 -0.07398 -0.00002 -0.00429 0.00000 -0.00345 -0.07743 D20 -2.08250 0.00126 0.01180 0.00000 0.01241 -2.07008 D21 0.95401 0.00108 -0.00119 0.00000 -0.00066 0.95336 D22 -1.01211 0.00163 0.01435 0.00000 0.01439 -0.99771 D23 2.02440 0.00145 0.00136 0.00000 0.00132 2.02572 D24 0.03088 0.00136 0.01143 0.00000 0.01140 0.04229 D25 -0.00541 -0.00035 -0.00200 0.00000 -0.00196 -0.00737 D26 0.00447 0.00015 0.00168 0.00000 0.00168 0.00615 D27 -0.03000 -0.00098 -0.01118 0.00000 -0.01126 -0.04127 D28 2.89876 0.00427 0.05164 0.00000 0.05291 2.95167 D29 0.04378 -0.00089 -0.02085 0.00000 -0.01945 0.02433 D30 -0.15663 0.00480 0.06229 0.00000 0.06371 -0.09292 D31 -3.01161 -0.00036 -0.01020 0.00000 -0.00865 -3.02026 D32 -2.96769 -0.00103 -0.00728 0.00000 -0.00559 -2.97327 D33 0.16638 -0.00093 -0.01023 0.00000 -0.00944 0.15694 D34 0.06245 -0.00143 -0.01947 0.00000 -0.01734 0.04511 D35 -3.08668 -0.00132 -0.02242 0.00000 -0.02119 -3.10787 D36 0.17368 -0.00530 -0.07771 0.00000 -0.07863 0.09504 D37 3.10666 -0.00006 0.00041 0.00000 0.00014 3.10681 D38 2.99711 0.00055 -0.00470 0.00000 -0.00233 2.99477 D39 -0.35309 0.00579 0.07342 0.00000 0.07644 -0.27665 D40 -0.26152 0.00206 0.03296 0.00000 0.03147 -0.23005 D41 -3.12068 -0.00175 -0.04619 0.00000 -0.04481 3.11769 D42 -0.09342 0.00239 0.04634 0.00000 0.04513 -0.04829 D43 3.02520 0.00356 0.05934 0.00000 0.05784 3.08304 D44 -3.02063 -0.00347 -0.04022 0.00000 -0.03882 -3.05945 D45 0.09800 -0.00229 -0.02722 0.00000 -0.02611 0.07189 D46 0.01004 -0.00009 0.00015 0.00000 -0.00074 0.00930 D47 -3.11248 -0.00044 -0.01081 0.00000 -0.01086 -3.12334 D48 -3.10879 -0.00123 -0.01271 0.00000 -0.01333 -3.12212 D49 0.05187 -0.00157 -0.02367 0.00000 -0.02345 0.02842 D50 0.00683 -0.00039 -0.01479 0.00000 -0.01444 -0.00761 D51 -3.12685 -0.00051 -0.01165 0.00000 -0.01031 -3.13716 D52 3.12971 -0.00006 -0.00412 0.00000 -0.00453 3.12518 D53 -0.00397 -0.00018 -0.00099 0.00000 -0.00041 -0.00438 Item Value Threshold Converged? Maximum Force 0.016913 0.000450 NO RMS Force 0.004091 0.000300 NO Maximum Displacement 0.265878 0.001800 NO RMS Displacement 0.058088 0.001200 NO Predicted change in Energy=-5.637562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:30:36 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.010209 -0.174668 -0.030531 2 47 0 -0.001506 -0.122533 2.695267 3 47 0 2.470891 -0.406278 1.347601 4 47 0 2.414220 -0.508126 4.278961 5 47 0 -0.057716 -0.470759 5.378476 6 47 0 -2.496163 -0.337428 4.171184 7 47 0 -2.452050 -0.233746 1.291870 8 7 0 0.385388 2.363715 2.611815 9 6 0 0.403047 2.807835 1.325478 10 6 0 0.380503 4.129235 0.915075 11 6 0 0.456790 5.127943 1.959247 12 6 0 0.487665 4.692193 3.312941 13 6 0 0.454137 3.311264 3.573715 14 1 0 0.499515 6.185647 1.722689 15 1 0 0.208923 1.924961 0.613939 16 1 0 0.427548 4.384979 -0.094428 17 1 0 0.527756 5.399684 4.136560 18 1 0 0.471642 2.932893 4.590260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.726311 0.000000 3 Ag 2.847587 2.830099 0.000000 4 Ag 4.955883 2.914189 2.933676 0.000000 5 Ag 5.417313 2.706294 4.758777 2.705697 0.000000 6 Ag 4.884759 2.906514 5.713929 4.914531 2.724216 7 Ag 2.777557 2.826139 4.926278 5.716518 4.742294 8 N 3.685360 2.517554 3.690585 3.891401 3.985598 9 C 3.302252 3.259914 3.821909 4.874780 5.233380 10 C 4.423845 4.625208 5.012751 6.079215 6.424479 11 C 5.682868 5.321584 5.921006 6.401397 6.580372 12 C 5.925624 4.878769 5.812930 5.629221 5.587481 13 C 5.035665 3.573547 4.779434 4.350522 4.221711 14 H 6.617190 6.402348 6.890609 7.416685 7.614658 15 H 2.207215 2.927189 3.330080 4.920938 5.339605 16 H 4.581057 5.318284 5.404705 6.856812 7.332554 17 H 6.980505 5.731694 6.727797 6.203325 6.028866 18 H 5.589350 3.626361 5.065757 3.963727 3.533603 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.881518 0.000000 8 N 4.246309 4.066954 0.000000 9 C 5.137718 4.171801 1.360962 0.000000 10 C 6.231255 5.215452 2.448676 1.383848 0.000000 11 C 6.594155 6.136323 2.841109 2.405712 1.446904 12 C 5.910744 6.082066 2.433896 2.740068 2.465394 13 C 4.730136 5.120530 1.351971 2.304478 2.782601 14 H 7.584176 7.078556 3.925651 3.402454 2.212518 15 H 5.008980 3.492904 2.053084 1.150408 2.231356 16 H 7.003189 5.616629 3.378023 2.122290 1.042456 17 H 6.485348 6.979043 3.400327 3.825625 3.466077 18 H 4.436044 5.427242 2.060497 3.267896 3.866074 11 12 13 14 15 11 C 0.000000 12 C 1.422435 0.000000 13 C 2.430399 1.405736 0.000000 14 H 1.084676 2.181616 3.419128 0.000000 15 H 3.482870 3.875550 3.277535 4.412167 0.000000 16 H 2.184132 3.421719 3.822152 2.559199 2.569293 17 H 2.195352 1.086507 2.164189 2.538761 4.958247 18 H 3.426470 2.174152 1.084820 4.336375 4.110484 16 17 18 16 H 0.000000 17 H 4.352118 0.000000 18 H 4.904774 2.508794 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.472580 0.675128 -0.942808 2 47 0 -0.083839 0.029661 -0.249362 3 47 0 1.677148 -2.058716 -0.989000 4 47 0 -1.125410 -2.688267 -0.392520 5 47 0 -2.712179 -0.541750 0.049546 6 47 0 -2.092164 2.110948 0.038213 7 47 0 0.658910 2.740545 -0.543461 8 7 0 0.687314 -0.333160 2.119553 9 6 0 2.012694 -0.050877 2.245654 10 6 0 2.716245 0.063671 3.431795 11 6 0 1.991605 -0.256937 4.642432 12 6 0 0.615698 -0.602169 4.537477 13 6 0 0.026124 -0.627090 3.261595 14 1 0 2.481766 -0.245819 5.609976 15 1 0 2.425132 0.306302 1.232856 16 1 0 3.741309 0.253165 3.438785 17 1 0 0.020049 -0.835333 5.415733 18 1 0 -1.020831 -0.880690 3.133506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1320615 0.1313706 0.0968691 Leave Link 202 at Wed Jul 16 11:30:48 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1981.3442195918 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:30:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4578 LenP2D= 19927. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:31:16 2008, MaxMem= 1009254400 cpu: 26.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:31:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7699 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9947.46363477248 Leave Link 401 at Wed Jul 16 11:31:49 2008, MaxMem= 1009254400 cpu: 44.1 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1261.97282406678 DIIS: error= 6.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1261.97282406678 IErMin= 1 ErrMin= 6.07D-02 ErrMax= 6.07D-02 EMaxC= 1.00D-01 BMatC= 6.22D+00 BMatP= 6.22D+00 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.92D-02 MaxDP=8.72D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.38323470137 Delta-E= -5.410410634589 Rises=F Damp=F DIIS: error= 1.59D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.38323470137 IErMin= 1 ErrMin= 6.07D-02 ErrMax= 1.59D-01 EMaxC= 1.00D-01 BMatC= 8.93D+00 BMatP= 6.22D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.225 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.20D-02 MaxDP=6.70D-01 DE=-5.41D+00 OVMax= 9.27D-01 Cycle 3 Pass 1 IDiag 1: E= -1262.06601657562 Delta-E= 5.317218125752 Rises=F Damp=F DIIS: error= 9.80D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.38323470137 IErMin= 1 ErrMin= 6.07D-02 ErrMax= 9.80D-02 EMaxC= 1.00D-01 BMatC= 1.45D+01 BMatP= 6.22D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.818D+00 0.182D+00 Coeff: 0.000D+00 0.818D+00 0.182D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.35D-02 MaxDP=1.05D+00 DE= 5.32D+00 OVMax= 8.20D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.38053920688 Delta-E= -6.314522631259 Rises=F Damp=F DIIS: error= 4.37D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.38053920688 IErMin= 4 ErrMin= 4.37D-02 ErrMax= 4.37D-02 EMaxC= 1.00D-01 BMatC= 1.65D+00 BMatP= 6.22D+00 IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 Coeff-Com: 0.987D-01 0.240D+00 0.531D-01 0.608D+00 Coeff-En: 0.000D+00 0.394D-01 0.000D+00 0.961D+00 Coeff: 0.556D-01 0.153D+00 0.299D-01 0.762D+00 Gap= -0.044 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=9.26D-03 MaxDP=2.66D-01 DE=-6.31D+00 OVMax= 6.65D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.10451614187 Delta-E= 0.276023065006 Rises=F Damp=F DIIS: error= 5.21D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.38053920688 IErMin= 4 ErrMin= 4.37D-02 ErrMax= 5.21D-02 EMaxC= 1.00D-01 BMatC= 2.36D+00 BMatP= 1.65D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.603D+00 0.397D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.603D+00 0.397D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.43D-03 MaxDP=2.22D-01 DE= 2.76D-01 OVMax= 3.12D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.72066342600 Delta-E= -0.616147284126 Rises=F Damp=F DIIS: error= 2.86D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.72066342600 IErMin= 6 ErrMin= 2.86D-02 ErrMax= 2.86D-02 EMaxC= 1.00D-01 BMatC= 4.30D-01 BMatP= 1.65D+00 IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.611D-02 0.311D-02-0.988D-02 0.351D+00 0.255D+00 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.761D-01 0.470D-01 0.877D+00 Coeff: 0.436D-02 0.222D-02-0.705D-02 0.272D+00 0.195D+00 0.533D+00 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.87D-03 MaxDP=1.63D-01 DE=-6.16D-01 OVMax= 1.65D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.78497536215 Delta-E= -0.064311936147 Rises=F Damp=F DIIS: error= 2.27D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.78497536215 IErMin= 7 ErrMin= 2.27D-02 ErrMax= 2.27D-02 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 4.30D-01 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: -0.325D-02-0.275D-02-0.276D-03 0.680D-01-0.515D-02 0.382D+00 Coeff-Com: 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.324D+00 Coeff-En: 0.676D+00 Coeff: -0.251D-02-0.212D-02-0.214D-03 0.526D-01-0.398D-02 0.369D+00 Coeff: 0.588D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=6.58D-02 DE=-6.43D-02 OVMax= 7.99D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.82821379339 Delta-E= -0.043238431248 Rises=F Damp=F DIIS: error= 4.23D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.82821379339 IErMin= 8 ErrMin= 4.23D-03 ErrMax= 4.23D-03 EMaxC= 1.00D-01 BMatC= 9.26D-03 BMatP= 1.69D-01 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02 Coeff-Com: -0.528D-03-0.508D-03 0.530D-03 0.331D-02-0.231D-01 0.182D+00 Coeff-Com: 0.365D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.125D-01 0.987D+00 Coeff: -0.505D-03-0.486D-03 0.507D-03 0.317D-02-0.221D-01 0.174D+00 Coeff: 0.350D+00 0.495D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.72D-04 MaxDP=1.25D-02 DE=-4.32D-02 OVMax= 2.11D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.83118647529 Delta-E= -0.002972681899 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83118647529 IErMin= 9 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 8.36D-04 BMatP= 9.26D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.171D-03 0.660D-03-0.618D-03-0.318D-02-0.837D-02 0.314D-01 Coeff-Com: 0.781D-01 0.262D+00 0.640D+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 0.135D-01 0.986D+00 Coeff: 0.169D-03 0.653D-03-0.611D-03-0.315D-02-0.827D-02 0.310D-01 Coeff: 0.772D-01 0.259D+00 0.644D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=3.90D-03 DE=-2.97D-03 OVMax= 1.40D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.83143998339 Delta-E= -0.000253508092 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83143998339 IErMin=10 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 8.36D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.691D-04 0.155D-03-0.389D-03 0.352D-04 0.797D-03-0.102D-01 Coeff-Com: -0.255D-01 0.374D-01 0.252D+00 0.746D+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: 0.688D-04 0.155D-03-0.388D-03 0.350D-04 0.794D-03-0.101D-01 Coeff: -0.254D-01 0.373D-01 0.251D+00 0.747D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=2.07D-03 DE=-2.54D-04 OVMax= 7.79D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.83147817889 Delta-E= -0.000038195503 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83147817889 IErMin=11 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 7.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.619D-05-0.101D-04-0.265D-04 0.434D-03 0.136D-02-0.923D-02 Coeff-Com: -0.245D-01-0.179D-01 0.536D-01 0.397D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.617D-05-0.101D-04-0.264D-04 0.433D-03 0.135D-02-0.920D-02 Coeff: -0.244D-01-0.178D-01 0.535D-01 0.395D+00 0.601D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=1.27D-03 DE=-3.82D-05 OVMax= 3.75D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.83148701661 Delta-E= -0.000008837726 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83148701661 IErMin=12 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.950D-05-0.455D-04 0.167D-03 0.118D-03 0.434D-03-0.200D-02 Coeff-Com: -0.499D-02-0.262D-01-0.568D-01-0.231D-01 0.393D+00 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.948D-05-0.454D-04 0.167D-03 0.118D-03 0.434D-03-0.199D-02 Coeff: -0.498D-02-0.262D-01-0.567D-01-0.231D-01 0.392D+00 0.720D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=9.52D-04 DE=-8.84D-06 OVMax= 3.39D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.83149233126 Delta-E= -0.000005314642 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83149233126 IErMin=13 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 6.57D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.831D-06-0.176D-04 0.630D-04-0.203D-03-0.685D-04 0.983D-03 Coeff-Com: 0.426D-02-0.687D-02-0.435D-01-0.111D+00 0.327D-01 0.359D+00 Coeff-Com: 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.830D-06-0.176D-04 0.629D-04-0.203D-03-0.685D-04 0.982D-03 Coeff: 0.425D-02-0.686D-02-0.435D-01-0.111D+00 0.327D-01 0.358D+00 Coeff: 0.765D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.44D-04 DE=-5.31D-06 OVMax= 2.49D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.83149410051 Delta-E= -0.000001769255 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83149410051 IErMin=14 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-05 0.104D-04-0.392D-04-0.205D-03-0.185D-03 0.117D-02 Coeff-Com: 0.434D-02 0.696D-02-0.463D-02-0.516D-01-0.124D+00-0.526D-01 Coeff-Com: 0.480D+00 0.740D+00 Coeff: -0.134D-05 0.104D-04-0.392D-04-0.205D-03-0.185D-03 0.117D-02 Coeff: 0.434D-02 0.696D-02-0.463D-02-0.516D-01-0.124D+00-0.526D-01 Coeff: 0.480D+00 0.740D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.53D-06 MaxDP=3.83D-04 DE=-1.77D-06 OVMax= 2.18D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.83149497238 Delta-E= -0.000000871870 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.83149497238 IErMin=15 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-06 0.280D-05-0.789D-05 0.911D-04-0.177D-04-0.201D-03 Coeff-Com: -0.157D-02 0.177D-02 0.147D-01 0.355D-01 0.314D-02-0.120D+00 Coeff-Com: -0.311D+00-0.417D-03 0.138D+01 Coeff: -0.118D-06 0.280D-05-0.789D-05 0.911D-04-0.177D-04-0.201D-03 Coeff: -0.157D-02 0.177D-02 0.147D-01 0.355D-01 0.314D-02-0.120D+00 Coeff: -0.311D+00-0.417D-03 0.138D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.39D-04 DE=-8.72D-07 OVMax= 2.72D-03 Cycle 16 Pass 1 IDiag 1: E= -1268.83149542957 Delta-E= -0.000000457193 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.83149542957 IErMin=16 ErrMin= 9.54D-06 ErrMax= 9.54D-06 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-06-0.161D-05 0.662D-05 0.747D-04 0.223D-04-0.269D-03 Coeff-Com: -0.143D-02-0.637D-03 0.729D-02 0.233D-01 0.159D-01-0.339D-01 Coeff-Com: -0.190D+00-0.127D+00 0.437D+00 0.870D+00 Coeff: 0.968D-06-0.161D-05 0.662D-05 0.747D-04 0.223D-04-0.269D-03 Coeff: -0.143D-02-0.637D-03 0.729D-02 0.233D-01 0.159D-01-0.339D-01 Coeff: -0.190D+00-0.127D+00 0.437D+00 0.870D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=1.69D-04 DE=-4.57D-07 OVMax= 1.31D-03 Cycle 17 Pass 1 IDiag 1: E= -1268.83149553175 Delta-E= -0.000000102178 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.83149553175 IErMin=17 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-07-0.150D-05 0.442D-05-0.198D-05 0.112D-04-0.107D-03 Coeff-Com: -0.332D-03-0.517D-03 0.554D-03 0.397D-02 0.460D-02 0.759D-02 Coeff-Com: -0.198D-01-0.586D-01-0.106D+00 0.429D+00 0.739D+00 Coeff: 0.481D-07-0.150D-05 0.442D-05-0.198D-05 0.112D-04-0.107D-03 Coeff: -0.332D-03-0.517D-03 0.554D-03 0.397D-02 0.460D-02 0.759D-02 Coeff: -0.198D-01-0.586D-01-0.106D+00 0.429D+00 0.739D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.04D-04 DE=-1.02D-07 OVMax= 7.89D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.83149556926 Delta-E= -0.000000037506 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.83149556926 IErMin=18 ErrMin= 5.22D-06 ErrMax= 5.22D-06 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 9.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-06-0.690D-06 0.153D-05-0.258D-04 0.186D-05-0.638D-05 Coeff-Com: 0.160D-03-0.128D-03-0.146D-02-0.303D-02-0.856D-03 0.133D-01 Coeff-Com: 0.321D-01-0.677D-02-0.173D+00 0.569D-01 0.466D+00 0.616D+00 Coeff: -0.109D-06-0.690D-06 0.153D-05-0.258D-04 0.186D-05-0.638D-05 Coeff: 0.160D-03-0.128D-03-0.146D-02-0.303D-02-0.856D-03 0.133D-01 Coeff: 0.321D-01-0.677D-02-0.173D+00 0.569D-01 0.466D+00 0.616D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=6.79D-05 DE=-3.75D-08 OVMax= 5.01D-04 Cycle 19 Pass 1 IDiag 1: E= -1268.83149558758 Delta-E= -0.000000018326 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.83149558758 IErMin=19 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-06 0.370D-06-0.662D-06-0.122D-04-0.281D-05 0.314D-04 Coeff-Com: 0.192D-03 0.149D-03-0.766D-03-0.249D-02-0.174D-02 0.319D-02 Coeff-Com: 0.171D-01 0.167D-01-0.278D-01-0.133D+00-0.645D-01 0.276D+00 Coeff-Com: 0.917D+00 Coeff: -0.105D-06 0.370D-06-0.662D-06-0.122D-04-0.281D-05 0.314D-04 Coeff: 0.192D-03 0.149D-03-0.766D-03-0.249D-02-0.174D-02 0.319D-02 Coeff: 0.171D-01 0.167D-01-0.278D-01-0.133D+00-0.645D-01 0.276D+00 Coeff: 0.917D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=6.94D-05 DE=-1.83D-08 OVMax= 5.41D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.83149560191 Delta-E= -0.000000014328 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149560191 IErMin=20 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 9.57D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-06 0.469D-06-0.128D-05 0.102D-04-0.174D-05 0.251D-04 Coeff-Com: 0.200D-04 0.125D-03 0.285D-03 0.130D-03-0.291D-03-0.476D-02 Coeff-Com: -0.830D-02 0.123D-01 0.826D-01-0.108D+00-0.343D+00-0.190D+00 Coeff-Com: 0.609D+00 0.951D+00 Coeff: -0.178D-06 0.469D-06-0.128D-05 0.102D-04-0.174D-05 0.251D-04 Coeff: 0.200D-04 0.125D-03 0.285D-03 0.130D-03-0.291D-03-0.476D-02 Coeff: -0.830D-02 0.123D-01 0.826D-01-0.108D+00-0.343D+00-0.190D+00 Coeff: 0.609D+00 0.951D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=7.30D-05 DE=-1.43D-08 OVMax= 6.11D-04 Cycle 21 Pass 1 IDiag 1: E= -1268.83149561307 Delta-E= -0.000000011160 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561307 IErMin=20 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 9.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-07-0.319D-06 0.168D-04 0.245D-06 0.531D-05-0.101D-03 Coeff-Com: -0.641D-04 0.464D-03 0.137D-02 0.121D-02-0.383D-02-0.145D-01 Coeff-Com: -0.350D-02 0.651D-01 0.151D-01-0.173D+00-0.272D+00-0.211D+00 Coeff-Com: 0.587D+00 0.101D+01 Coeff: -0.889D-07-0.319D-06 0.168D-04 0.245D-06 0.531D-05-0.101D-03 Coeff: -0.641D-04 0.464D-03 0.137D-02 0.121D-02-0.383D-02-0.145D-01 Coeff: -0.350D-02 0.651D-01 0.151D-01-0.173D+00-0.272D+00-0.211D+00 Coeff: 0.587D+00 0.101D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=7.09D-05 DE=-1.12D-08 OVMax= 5.58D-04 Cycle 22 Pass 1 IDiag 1: E= -1268.83149561854 Delta-E= -0.000000005468 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561854 IErMin=20 ErrMin= 7.64D-07 ErrMax= 7.64D-07 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-06 0.821D-05 0.101D-05-0.277D-05-0.639D-04-0.981D-04 Coeff-Com: 0.169D-03 0.769D-03 0.572D-03-0.401D-03-0.505D-02-0.572D-02 Coeff-Com: 0.597D-02 0.490D-01 0.329D-01-0.988D-01-0.322D+00-0.640D-01 Coeff-Com: 0.566D+00 0.840D+00 Coeff: -0.119D-06 0.821D-05 0.101D-05-0.277D-05-0.639D-04-0.981D-04 Coeff: 0.169D-03 0.769D-03 0.572D-03-0.401D-03-0.505D-02-0.572D-02 Coeff: 0.597D-02 0.490D-01 0.329D-01-0.988D-01-0.322D+00-0.640D-01 Coeff: 0.566D+00 0.840D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.49D-05 DE=-5.47D-09 OVMax= 2.89D-04 Cycle 23 Pass 1 IDiag 1: E= -1268.83149561963 Delta-E= -0.000000001086 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561963 IErMin=20 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05 0.717D-06-0.356D-05-0.190D-04-0.516D-04 0.377D-05 Coeff-Com: 0.197D-03 0.952D-04 0.543D-03-0.207D-03-0.226D-02-0.941D-02 Coeff-Com: 0.248D-01 0.509D-01-0.307D-02-0.130D+00-0.164D+00 0.122D+00 Coeff-Com: 0.474D+00 0.637D+00 Coeff: 0.162D-05 0.717D-06-0.356D-05-0.190D-04-0.516D-04 0.377D-05 Coeff: 0.197D-03 0.952D-04 0.543D-03-0.207D-03-0.226D-02-0.941D-02 Coeff: 0.248D-01 0.509D-01-0.307D-02-0.130D+00-0.164D+00 0.122D+00 Coeff: 0.474D+00 0.637D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=8.54D-06 DE=-1.09D-09 OVMax= 7.19D-05 Cycle 24 Pass 1 IDiag 1: E= -1268.83149561969 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561969 IErMin=20 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05-0.706D-06 0.499D-05-0.180D-05-0.279D-04-0.520D-04 Coeff-Com: -0.774D-04 0.255D-03 0.895D-03 0.253D-03-0.570D-02 0.218D-02 Coeff-Com: 0.166D-01 0.223D-01 0.980D-03-0.716D-01-0.536D-01 0.647D-01 Coeff-Com: 0.298D+00 0.725D+00 Coeff: -0.110D-05-0.706D-06 0.499D-05-0.180D-05-0.279D-04-0.520D-04 Coeff: -0.774D-04 0.255D-03 0.895D-03 0.253D-03-0.570D-02 0.218D-02 Coeff: 0.166D-01 0.223D-01 0.980D-03-0.716D-01-0.536D-01 0.647D-01 Coeff: 0.298D+00 0.725D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=2.28D-06 DE=-6.09D-11 OVMax= 1.76D-05 Cycle 25 Pass 1 IDiag 1: E= -1268.83149561970 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561970 IErMin=20 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-06 0.354D-06 0.490D-05 0.144D-04 0.251D-04-0.134D-04 Coeff-Com: -0.122D-03-0.197D-03 0.124D-03 0.938D-03-0.901D-03-0.282D-02 Coeff-Com: 0.742D-03 0.628D-02 0.267D-02-0.117D-01-0.174D-01 0.203D-01 Coeff-Com: 0.152D+00 0.850D+00 Coeff: 0.175D-06 0.354D-06 0.490D-05 0.144D-04 0.251D-04-0.134D-04 Coeff: -0.122D-03-0.197D-03 0.124D-03 0.938D-03-0.901D-03-0.282D-02 Coeff: 0.742D-03 0.628D-02 0.267D-02-0.117D-01-0.174D-01 0.203D-01 Coeff: 0.152D+00 0.850D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.79D-07 DE=-6.82D-12 OVMax= 2.79D-06 Cycle 26 Pass 1 IDiag 1: E= -1268.83149561971 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83149561971 IErMin=20 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 2.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-06 0.250D-05 0.397D-05 0.244D-05-0.406D-05-0.496D-04 Coeff-Com: -0.520D-04 0.781D-04 0.705D-03-0.120D-02-0.269D-02-0.754D-03 Coeff-Com: 0.538D-02 0.940D-02-0.293D-02-0.212D-01-0.328D-01-0.310D-01 Coeff-Com: 0.473D+00 0.604D+00 Coeff: 0.212D-06 0.250D-05 0.397D-05 0.244D-05-0.406D-05-0.496D-04 Coeff: -0.520D-04 0.781D-04 0.705D-03-0.120D-02-0.269D-02-0.754D-03 Coeff: 0.538D-02 0.940D-02-0.293D-02-0.212D-01-0.328D-01-0.310D-01 Coeff: 0.473D+00 0.604D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=9.16D-08 DE=-1.64D-11 OVMax= 6.80D-07 SCF Done: E(UB+HF-LYP) = -1268.83149562 A.U. after 26 cycles Convg = 0.3043D-08 -V/T = 3.0311 S**2 = 0.7570 KE= 6.247058100898D+02 PE=-6.732101549871D+03 EE= 2.857220024570D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:39:07 2008, MaxMem= 1009254400 cpu: 1701.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4578 LenP2D= 19927. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:39:30 2008, MaxMem= 1009254400 cpu: 47.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:39:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:41:11 2008, MaxMem= 1009254400 cpu: 315.2 (Enter /share/apps//g03/l716.exe) Dipole = 6.86693506D-01-3.24445206D-02 1.78571321D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000804713 -0.010205451 -0.007473003 2 47 0.000889503 0.002778707 0.003894534 3 47 0.000468478 -0.002363506 -0.002404734 4 47 0.003365663 -0.000943432 -0.002071994 5 47 -0.000213441 -0.002689765 0.011862047 6 47 -0.003724114 -0.000209952 -0.000746090 7 47 -0.001027974 -0.000809828 -0.002403412 8 7 0.004551568 0.017903642 -0.003737546 9 6 -0.027126751 -0.050178566 -0.022074829 10 6 0.014572185 0.022493442 0.055728272 11 6 -0.000796976 -0.020301628 -0.004427329 12 6 -0.000508781 0.005264882 -0.016763573 13 6 -0.000690856 -0.006665750 0.011047280 14 1 -0.001153253 0.001326030 -0.001397183 15 1 0.013609669 0.034797972 0.011841949 16 1 -0.003266327 0.008635896 -0.032330546 17 1 0.000500831 -0.000257435 -0.000907038 18 1 -0.000254136 0.001424745 0.002363197 ------------------------------------------------------------------- Cartesian Forces: Max 0.055728272 RMS 0.014839670 Leave Link 716 at Wed Jul 16 11:41:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033278328 RMS 0.005548000 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 4 5 Eigenvalues --- 0.00402 0.00708 0.00840 0.01058 0.01654 Eigenvalues --- 0.01705 0.01928 0.02001 0.02110 0.02117 Eigenvalues --- 0.02143 0.02320 0.02827 0.04465 0.06989 Eigenvalues --- 0.07549 0.07634 0.08287 0.09612 0.09667 Eigenvalues --- 0.10295 0.11163 0.12374 0.12554 0.13197 Eigenvalues --- 0.14329 0.14642 0.15777 0.15997 0.15999 Eigenvalues --- 0.16018 0.16666 0.18548 0.19858 0.22009 Eigenvalues --- 0.22320 0.23283 0.32374 0.35012 0.35164 Eigenvalues --- 0.35342 0.35461 0.38330 0.41782 0.44065 Eigenvalues --- 0.45933 0.49686 0.522481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.56290668D-02. Quartic linear search produced a step of 0.22014. Iteration 1 RMS(Cart)= 0.04342541 RMS(Int)= 0.00131729 Iteration 2 RMS(Cart)= 0.00105057 RMS(Int)= 0.00093760 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00093759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15198 0.00541 0.00717 0.04998 0.05697 5.20895 R2 5.38116 -0.00104 0.00486 -0.00274 0.00188 5.38304 R3 5.24882 0.00139 0.00437 0.01630 0.01985 5.26867 R4 4.17103 0.01183 0.03489 0.12555 0.16070 4.33173 R5 5.34811 0.00213 0.00738 0.02564 0.03360 5.38171 R6 5.50702 0.00019 0.01472 0.01072 0.02606 5.53308 R7 5.11415 0.00737 0.04082 0.05895 0.10073 5.21489 R8 5.49252 0.00033 0.01201 0.01424 0.02672 5.51924 R9 5.34063 0.00091 0.00250 0.01794 0.02117 5.36180 R10 4.75749 0.00218 0.03570 0.04701 0.08272 4.84021 R11 5.54384 0.00068 0.00791 0.01526 0.02237 5.56621 R12 5.11303 0.00386 0.02497 0.03656 0.06072 5.17375 R13 5.14802 0.00388 0.01863 0.03563 0.05365 5.20167 R14 5.44528 0.00210 0.00838 0.02585 0.03364 5.47892 R15 2.57185 0.00153 -0.00160 0.00488 0.00413 2.57597 R16 2.55486 0.00290 -0.00113 0.00747 0.00612 2.56098 R17 2.61509 0.01327 -0.00749 0.03045 0.02343 2.63853 R18 2.17396 -0.02627 0.00821 -0.06921 -0.06058 2.11337 R19 2.73425 -0.02370 0.00938 -0.04212 -0.03254 2.70171 R20 1.96996 0.03328 -0.01010 0.10186 0.09176 2.06171 R21 2.68801 -0.01262 0.00146 -0.02985 -0.02866 2.65935 R22 2.04974 0.00155 -0.00041 0.00412 0.00372 2.05346 R23 2.65646 0.00246 0.00004 0.00601 0.00560 2.66205 R24 2.05320 -0.00084 0.00012 -0.00225 -0.00213 2.05107 R25 2.05001 0.00172 -0.00024 0.00463 0.00439 2.05441 A1 1.25514 0.00064 0.00115 -0.00168 -0.00063 1.25451 A2 2.13393 -0.00090 -0.00135 -0.00639 -0.00802 2.12591 A3 1.41978 0.00286 0.00729 0.02585 0.03268 1.45246 A4 1.53929 -0.00003 0.00053 -0.00392 -0.00320 1.53609 A5 2.14535 -0.00124 -0.00153 -0.01028 -0.01218 2.13316 A6 2.09850 -0.00012 -0.00004 -0.00230 -0.00296 2.09553 A7 1.55703 -0.00169 -0.00118 0.00402 0.00222 1.55925 A8 2.06846 -0.00017 -0.00122 -0.00201 -0.00449 2.06397 A9 2.11425 -0.00177 -0.00152 -0.01620 -0.01858 2.09567 A10 1.51975 0.00162 0.00623 0.02362 0.02961 1.54935 A11 2.01059 0.00014 -0.00135 0.00109 -0.00136 2.00922 A12 1.59209 0.00427 0.01025 0.02709 0.03764 1.62973 A13 2.05926 0.00024 -0.00138 0.00032 -0.00214 2.05712 A14 1.73466 0.00468 0.00949 0.02861 0.03791 1.77257 A15 1.79441 0.00220 0.00418 0.01313 0.01692 1.81133 A16 1.72709 -0.00079 -0.00015 0.00557 0.00463 1.73172 A17 2.05961 0.00072 0.00160 0.00569 0.00726 2.06686 A18 2.00779 0.00136 0.00370 0.00830 0.01163 2.01942 A19 2.26315 -0.00282 -0.00997 -0.01882 -0.02813 2.23502 A20 2.01627 0.00094 0.00370 0.00517 0.00866 2.02494 A21 2.08284 0.00059 0.00205 0.00475 0.00670 2.08954 A22 1.93435 -0.00481 0.00540 -0.01612 -0.00960 1.92475 A23 2.31363 -0.00106 -0.00214 -0.01313 -0.01645 2.29718 A24 2.02984 0.00586 -0.00350 0.02910 0.02559 2.05543 A25 2.20396 -0.01304 0.00917 -0.04098 -0.03473 2.16923 A26 1.90918 0.00997 -0.00731 0.04404 0.03479 1.94398 A27 2.14914 0.00357 0.00189 0.02006 0.01804 2.16717 A28 2.03109 0.00700 -0.00501 0.02372 0.01739 2.04848 A29 2.11848 -0.00295 0.00804 -0.00196 0.00332 2.12180 A30 2.12602 -0.00363 -0.00033 -0.01006 -0.01319 2.11283 A31 2.06744 0.00405 -0.00002 0.00667 0.00679 2.07423 A32 2.11503 -0.00318 -0.00006 -0.00994 -0.01018 2.10486 A33 2.10066 -0.00087 0.00012 0.00344 0.00340 2.10406 A34 2.06799 0.00362 -0.00076 0.01138 0.01012 2.07811 A35 2.12085 -0.00221 -0.00021 -0.00826 -0.00824 2.11261 A36 2.09431 -0.00141 0.00099 -0.00306 -0.00184 2.09247 A37 2.16244 -0.00727 0.00186 -0.02313 -0.02168 2.14076 A38 2.00763 0.00583 -0.00238 0.02366 0.02147 2.02909 A39 2.11306 0.00144 0.00051 -0.00042 0.00027 2.11334 A40 2.75816 -0.00415 0.00242 -0.02692 -0.02397 2.73418 A41 4.13594 0.00130 0.00261 0.00926 0.01171 4.14765 A42 3.14063 0.00073 0.00077 0.00634 0.00625 3.14688 A43 3.18546 -0.00126 -0.00021 -0.00876 -0.00990 3.17556 A44 3.18268 -0.00188 -0.00195 -0.01389 -0.01587 3.16682 D1 -1.63802 -0.00429 -0.01174 -0.04178 -0.05239 -1.69041 D2 1.77133 0.00123 0.00392 0.01053 0.01417 1.78550 D3 -0.05077 -0.00030 -0.00024 -0.00688 -0.00645 -0.05722 D4 -0.08078 -0.00161 -0.00470 -0.01916 -0.02365 -0.10443 D5 1.35586 0.00046 0.00118 -0.00537 -0.00460 1.35126 D6 -0.00112 -0.00014 -0.00006 -0.00238 -0.00241 -0.00354 D7 0.08053 0.00146 0.00471 0.01663 0.02115 0.10168 D8 -1.29105 -0.00208 -0.00461 -0.01268 -0.01683 -1.30788 D9 0.23666 -0.00089 -0.00344 -0.04407 -0.04771 0.18895 D10 -0.84881 -0.00009 -0.00167 -0.03738 -0.03917 -0.88798 D11 1.29843 -0.00139 -0.00428 -0.04663 -0.05088 1.24755 D12 0.03977 0.00077 0.00289 0.02800 0.03034 0.07010 D13 3.06320 0.00108 0.00001 0.02826 0.02732 3.09052 D14 1.11538 -0.00019 0.00253 0.01901 0.02076 1.13614 D15 -2.14437 0.00012 -0.00035 0.01927 0.01775 -2.12662 D16 2.18497 -0.00051 0.00122 0.01771 0.01863 2.20360 D17 -1.07478 -0.00019 -0.00166 0.01797 0.01561 -1.05917 D18 -3.10087 0.00004 0.00212 0.02166 0.02408 -3.07678 D19 -0.07743 0.00035 -0.00076 0.02191 0.02106 -0.05636 D20 -2.07008 0.00106 0.00273 0.02777 0.03067 -2.03942 D21 0.95336 0.00138 -0.00014 0.02802 0.02765 0.98100 D22 -0.99771 0.00138 0.00317 0.03161 0.03449 -0.96322 D23 2.02572 0.00169 0.00029 0.03186 0.03147 2.05720 D24 0.04229 0.00104 0.00251 0.01706 0.01968 0.06197 D25 -0.00737 -0.00033 -0.00043 -0.01451 -0.01477 -0.02214 D26 0.00615 0.00018 0.00037 0.01191 0.01212 0.01827 D27 -0.04127 -0.00074 -0.00248 -0.01195 -0.01451 -0.05578 D28 2.95167 0.00337 0.01165 0.08605 0.09589 3.04756 D29 0.02433 -0.00012 -0.00428 -0.03505 -0.04073 -0.01640 D30 -0.09292 0.00349 0.01402 0.08842 0.10119 0.00827 D31 -3.02026 0.00000 -0.00190 -0.03269 -0.03543 -3.05569 D32 -2.97327 -0.00088 -0.00123 -0.03209 -0.03314 -3.00642 D33 0.15694 -0.00048 -0.00208 -0.02102 -0.02308 0.13385 D34 0.04511 -0.00114 -0.00382 -0.03437 -0.03843 0.00668 D35 -3.10787 -0.00074 -0.00466 -0.02330 -0.02836 -3.13623 D36 0.09504 -0.00329 -0.01731 -0.09209 -0.10837 -0.01333 D37 3.10681 0.00006 0.00003 0.00670 0.00838 3.11519 D38 2.99477 0.00096 -0.00051 0.04580 0.04610 3.04087 D39 -0.27665 0.00431 0.01683 0.14459 0.16285 -0.11380 D40 -0.23005 0.00113 0.00693 0.06920 0.07698 -0.15307 D41 3.11769 0.00026 -0.00986 -0.03816 -0.05165 3.06604 D42 -0.04829 0.00095 0.00994 0.04103 0.05197 0.00368 D43 3.08304 0.00185 0.01273 0.05900 0.07186 -3.12829 D44 -3.05945 -0.00248 -0.00855 -0.05888 -0.06546 -3.12491 D45 0.07189 -0.00157 -0.00575 -0.04092 -0.04557 0.02631 D46 0.00930 0.00001 -0.00016 0.00053 0.00054 0.00984 D47 -3.12334 -0.00003 -0.00239 -0.00758 -0.01034 -3.13369 D48 -3.12212 -0.00088 -0.00293 -0.01721 -0.01925 -3.14137 D49 0.02842 -0.00091 -0.00516 -0.02531 -0.03014 -0.00171 D50 -0.00761 0.00020 -0.00318 -0.00409 -0.00803 -0.01564 D51 -3.13716 -0.00024 -0.00227 -0.01594 -0.01869 3.12734 D52 3.12518 0.00023 -0.00100 0.00385 0.00270 3.12787 D53 -0.00438 -0.00022 -0.00009 -0.00799 -0.00796 -0.01234 Item Value Threshold Converged? Maximum Force 0.033278 0.000450 NO RMS Force 0.005548 0.000300 NO Maximum Displacement 0.173389 0.001800 NO RMS Displacement 0.043132 0.001200 NO Predicted change in Energy=-8.974870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:41:33 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.006340 -0.215004 -0.041426 2 47 0 0.001604 -0.128907 2.713682 3 47 0 2.477063 -0.482607 1.350811 4 47 0 2.423813 -0.585450 4.294045 5 47 0 -0.063358 -0.562512 5.438230 6 47 0 -2.507690 -0.407664 4.182003 7 47 0 -2.444351 -0.296592 1.285504 8 7 0 0.367155 2.403895 2.605568 9 6 0 0.346033 2.829474 1.310730 10 6 0 0.408222 4.169055 0.921928 11 6 0 0.482977 5.151362 1.958019 12 6 0 0.494546 4.724325 3.298879 13 6 0 0.444355 3.344499 3.578143 14 1 0 0.521068 6.209805 1.715034 15 1 0 0.192191 1.976723 0.603728 16 1 0 0.412506 4.458939 -0.129858 17 1 0 0.543105 5.439672 4.113725 18 1 0 0.464804 2.977797 4.601371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.756457 0.000000 3 Ag 2.848580 2.847880 0.000000 4 Ag 4.977722 2.927981 2.945512 0.000000 5 Ag 5.491106 2.759600 4.813224 2.737829 0.000000 6 Ag 4.918822 2.920655 5.733152 4.935979 2.752607 7 Ag 2.788061 2.837342 4.925362 5.730077 4.794265 8 N 3.741041 2.561329 3.789197 4.002122 4.124184 9 C 3.348516 3.292252 3.938626 4.987890 5.358118 10 C 4.506609 4.674206 5.109011 6.167584 6.557980 11 C 5.746551 5.355744 6.007220 6.491139 6.712579 12 C 5.982721 4.913178 5.902329 5.736387 5.730509 13 C 5.095409 3.606643 4.872336 4.458169 4.356883 14 H 6.680438 6.437889 6.981901 7.513137 7.750356 15 H 2.292254 2.986956 3.439051 5.016304 5.466756 16 H 4.692391 5.413215 5.556406 7.004437 7.512991 17 H 7.037667 5.767358 6.815224 6.314403 6.176433 18 H 5.653293 3.664633 5.156522 4.077854 3.676014 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.899320 0.000000 8 N 4.319114 4.115795 0.000000 9 C 5.183339 4.190366 1.363146 0.000000 10 C 6.330639 5.311437 2.439696 1.396249 0.000000 11 C 6.692755 6.221071 2.825122 2.414312 1.429686 12 C 6.010877 6.156330 2.425141 2.750501 2.442473 13 C 4.812270 5.182505 1.355212 2.327247 2.781488 14 H 7.684413 7.163198 3.911737 3.408920 2.192353 15 H 5.077274 3.547413 2.054373 1.118349 2.225812 16 H 7.127658 5.725378 3.421669 2.175976 1.091011 17 H 6.595707 7.058927 3.394325 3.835199 3.438056 18 H 4.524703 5.493612 2.078974 3.296122 3.867894 11 12 13 14 15 11 C 0.000000 12 C 1.407267 0.000000 13 C 2.427148 1.408697 0.000000 14 H 1.086643 2.171616 3.418630 0.000000 15 H 3.463668 3.860644 3.283526 4.388866 0.000000 16 H 2.200829 3.439971 3.871985 2.545770 2.597708 17 H 2.175731 1.085381 2.164798 2.519386 4.943201 18 H 3.422284 2.178929 1.087145 4.333587 4.130086 16 17 18 16 H 0.000000 17 H 4.357395 0.000000 18 H 4.957928 2.510928 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.504562 0.542917 -1.000992 2 47 0 -0.083717 0.030238 -0.203480 3 47 0 1.555240 -2.142507 -1.042181 4 47 0 -1.270109 -2.641102 -0.375216 5 47 0 -2.791804 -0.412870 0.088606 6 47 0 -1.996579 2.222148 0.054813 7 47 0 0.788477 2.701997 -0.592692 8 7 0 0.756569 -0.331385 2.188915 9 6 0 2.092602 -0.071708 2.264752 10 6 0 2.827816 -0.071975 3.451753 11 6 0 2.120390 -0.348515 4.662982 12 6 0 0.738662 -0.607425 4.598228 13 6 0 0.098681 -0.598042 3.343331 14 1 0 2.638489 -0.349916 5.618160 15 1 0 2.508531 0.219645 1.268349 16 1 0 3.902069 0.118403 3.458301 17 1 0 0.165283 -0.814347 5.496266 18 1 0 -0.964502 -0.806666 3.253881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300298 0.1276803 0.0955659 Leave Link 202 at Wed Jul 16 11:41:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1962.4669432732 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:41:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4575 LenP2D= 19813. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:42:12 2008, MaxMem= 1009254400 cpu: 28.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:42:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9967.33298478095 Leave Link 401 at Wed Jul 16 11:42:45 2008, MaxMem= 1009254400 cpu: 43.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83237622008 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83237622008 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.057 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.64D-04 MaxDP=1.73D-02 OVMax= 2.31D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83688245135 Delta-E= -0.004506231266 Rises=F Damp=T DIIS: error= 2.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83688245135 IErMin= 2 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 4.25D-03 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: -0.968D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.939D+00 0.194D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=1.10D-02 DE=-4.51D-03 OVMax= 7.77D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84152149122 Delta-E= -0.004639039875 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84152149122 IErMin= 3 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 4.25D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 Coeff-Com: -0.632D+00 0.118D+01 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.620D+00 0.115D+01 0.467D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=7.68D-03 DE=-4.64D-03 OVMax= 6.36D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84190347010 Delta-E= -0.000381978877 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84190347010 IErMin= 4 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.271D+00 0.500D+00 0.235D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.270D+00 0.498D+00 0.234D+00 0.538D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=9.88D-04 DE=-3.82D-04 OVMax= 2.88D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84191267278 Delta-E= -0.000009202676 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84191267278 IErMin= 5 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 3.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.334D-01 0.591D-01 0.515D-01 0.372D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.333D-01 0.590D-01 0.514D-01 0.371D+00 0.552D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=4.35D-04 DE=-9.20D-06 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.84191630082 Delta-E= -0.000003628048 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84191630082 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.205D-01 0.252D-02 0.136D+00 0.280D+00 0.591D+00 Coeff: 0.103D-01-0.205D-01 0.252D-02 0.136D+00 0.280D+00 0.591D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=8.17D-05 DE=-3.63D-06 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84191650021 Delta-E= -0.000000199386 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84191650021 IErMin= 7 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-02-0.121D-01-0.221D-02 0.310D-01 0.772D-01 0.237D+00 Coeff-Com: 0.663D+00 Coeff: 0.635D-02-0.121D-01-0.221D-02 0.310D-01 0.772D-01 0.237D+00 Coeff: 0.663D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=4.05D-05 DE=-1.99D-07 OVMax= 2.06D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84191651109 Delta-E= -0.000000010880 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84191651109 IErMin= 8 ErrMin= 4.43D-06 ErrMax= 4.43D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.451D-02-0.193D-02-0.354D-02 0.260D-02 0.571D-01 Coeff-Com: 0.429D+00 0.519D+00 Coeff: 0.243D-02-0.451D-02-0.193D-02-0.354D-02 0.260D-02 0.571D-01 Coeff: 0.429D+00 0.519D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=2.25D-05 DE=-1.09D-08 OVMax= 1.45D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84191651753 Delta-E= -0.000000006440 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84191651753 IErMin= 9 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-04-0.128D-03-0.383D-03-0.461D-02-0.799D-02-0.821D-02 Coeff-Com: 0.818D-01 0.175D+00 0.764D+00 Coeff: 0.886D-04-0.128D-03-0.383D-03-0.461D-02-0.799D-02-0.821D-02 Coeff: 0.818D-01 0.175D+00 0.764D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=2.21D-05 DE=-6.44D-09 OVMax= 1.65D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.84191652024 Delta-E= -0.000000002710 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84191652024 IErMin=10 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 7.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03 0.153D-02 0.381D-03-0.236D-02-0.670D-02-0.248D-01 Coeff-Com: -0.943D-01-0.704D-01 0.492D+00 0.706D+00 Coeff: -0.805D-03 0.153D-02 0.381D-03-0.236D-02-0.670D-02-0.248D-01 Coeff: -0.943D-01-0.704D-01 0.492D+00 0.706D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=2.18D-05 DE=-2.71D-09 OVMax= 1.75D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.84191652253 Delta-E= -0.000000002289 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84191652253 IErMin=11 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 5.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-03 0.126D-02 0.518D-03 0.787D-03-0.545D-03-0.147D-01 Coeff-Com: -0.116D+00-0.154D+00-0.100D+00 0.569D+00 0.815D+00 Coeff: -0.677D-03 0.126D-02 0.518D-03 0.787D-03-0.545D-03-0.147D-01 Coeff: -0.116D+00-0.154D+00-0.100D+00 0.569D+00 0.815D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=2.61D-05 DE=-2.29D-09 OVMax= 2.15D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.84191652454 Delta-E= -0.000000002015 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84191652454 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-04-0.158D-03 0.473D-04 0.145D-02 0.297D-02 0.576D-02 Coeff-Com: -0.657D-02-0.458D-01-0.342D+00-0.279D-01 0.434D+00 0.979D+00 Coeff: 0.771D-04-0.158D-03 0.473D-04 0.145D-02 0.297D-02 0.576D-02 Coeff: -0.657D-02-0.458D-01-0.342D+00-0.279D-01 0.434D+00 0.979D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=2.46D-05 DE=-2.01D-09 OVMax= 2.08D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.84191652586 Delta-E= -0.000000001316 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84191652586 IErMin=13 ErrMin= 6.66D-07 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.559D-03-0.187D-03 0.263D-03 0.145D-02 0.855D-02 Coeff-Com: 0.456D-01 0.326D-01-0.146D+00-0.236D+00-0.780D-01 0.501D+00 Coeff-Com: 0.872D+00 Coeff: 0.297D-03-0.559D-03-0.187D-03 0.263D-03 0.145D-02 0.855D-02 Coeff: 0.456D-01 0.326D-01-0.146D+00-0.236D+00-0.780D-01 0.501D+00 Coeff: 0.872D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=1.61D-05 DE=-1.32D-09 OVMax= 1.36D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.84191652636 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84191652636 IErMin=14 ErrMin= 4.12D-07 ErrMax= 4.12D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 4.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04-0.109D-03-0.909D-04-0.677D-03-0.954D-03 0.234D-03 Coeff-Com: 0.205D-01 0.320D-01 0.110D+00-0.665D-01-0.215D+00-0.325D+00 Coeff-Com: 0.284D+00 0.116D+01 Coeff: 0.617D-04-0.109D-03-0.909D-04-0.677D-03-0.954D-03 0.234D-03 Coeff: 0.205D-01 0.320D-01 0.110D+00-0.665D-01-0.215D+00-0.325D+00 Coeff: 0.284D+00 0.116D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.34D-05 DE=-4.99D-10 OVMax= 1.11D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.84191652663 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.84191652663 IErMin=15 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-04 0.155D-03 0.223D-04-0.479D-03-0.108D-02-0.310D-02 Coeff-Com: -0.612D-02 0.575D-02 0.101D+00 0.649D-01-0.796D-01-0.344D+00 Coeff-Com: -0.178D+00 0.582D+00 0.859D+00 Coeff: -0.804D-04 0.155D-03 0.223D-04-0.479D-03-0.108D-02-0.310D-02 Coeff: -0.612D-02 0.575D-02 0.101D+00 0.649D-01-0.796D-01-0.344D+00 Coeff: -0.178D+00 0.582D+00 0.859D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=6.37D-06 DE=-2.70D-10 OVMax= 5.35D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.84191652665 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.84191652665 IErMin=16 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.845D-04 0.369D-04 0.763D-04 0.209D-05-0.960D-03 Coeff-Com: -0.920D-02-0.107D-01-0.122D-01 0.455D-01 0.569D-01 0.135D-01 Coeff-Com: -0.150D+00-0.272D+00 0.292D+00 0.105D+01 Coeff: -0.455D-04 0.845D-04 0.369D-04 0.763D-04 0.209D-05-0.960D-03 Coeff: -0.920D-02-0.107D-01-0.122D-01 0.455D-01 0.569D-01 0.135D-01 Coeff: -0.150D+00-0.272D+00 0.292D+00 0.105D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.67D-06 DE=-2.46D-11 OVMax= 3.06D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.84191652669 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.84191652669 IErMin=17 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-05-0.182D-04 0.142D-04 0.279D-03 0.529D-03 0.855D-03 Coeff-Com: -0.275D-02-0.102D-01-0.590D-01-0.148D-02 0.796D-01 0.180D+00 Coeff-Com: -0.136D-01-0.473D+00-0.207D+00 0.713D+00 0.793D+00 Coeff: 0.826D-05-0.182D-04 0.142D-04 0.279D-03 0.529D-03 0.855D-03 Coeff: -0.275D-02-0.102D-01-0.590D-01-0.148D-02 0.796D-01 0.180D+00 Coeff: -0.136D-01-0.473D+00-0.207D+00 0.713D+00 0.793D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=2.20D-06 DE=-3.68D-11 OVMax= 1.67D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.84191652669 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.84191652669 IErMin=18 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.294D-04-0.821D-07 0.148D-03 0.311D-03 0.737D-03 Coeff-Com: 0.473D-03-0.368D-02-0.316D-01-0.110D-01 0.339D-01 0.101D+00 Coeff-Com: 0.241D-01-0.216D+00-0.187D+00 0.170D+00 0.474D+00 0.645D+00 Coeff: 0.149D-04-0.294D-04-0.821D-07 0.148D-03 0.311D-03 0.737D-03 Coeff: 0.473D-03-0.368D-02-0.316D-01-0.110D-01 0.339D-01 0.101D+00 Coeff: 0.241D-01-0.216D+00-0.187D+00 0.170D+00 0.474D+00 0.645D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=7.47D-07 DE=-4.55D-13 OVMax= 6.23D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.84191652669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.84191652669 IErMin=19 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 9.78D-14 BMatP= 3.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-05-0.134D-04-0.469D-05 0.917D-05 0.327D-04 0.215D-03 Coeff-Com: 0.121D-02 0.784D-03-0.263D-02-0.679D-02-0.193D-02 0.884D-02 Coeff-Com: 0.191D-01 0.709D-02-0.602D-01-0.121D+00 0.730D-01 0.437D+00 Coeff-Com: 0.645D+00 Coeff: 0.710D-05-0.134D-04-0.469D-05 0.917D-05 0.327D-04 0.215D-03 Coeff: 0.121D-02 0.784D-03-0.263D-02-0.679D-02-0.193D-02 0.884D-02 Coeff: 0.191D-01 0.709D-02-0.602D-01-0.121D+00 0.730D-01 0.437D+00 Coeff: 0.645D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.20D-07 DE=-2.27D-12 OVMax= 3.23D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.84191652671 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.84191652671 IErMin=20 ErrMin= 3.06D-09 ErrMax= 3.06D-09 EMaxC= 1.00D-01 BMatC= 5.80D-15 BMatP= 9.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-06-0.668D-06-0.163D-05-0.167D-04-0.322D-04-0.312D-04 Coeff-Com: 0.363D-03 0.781D-03 0.350D-02-0.109D-02-0.555D-02-0.108D-01 Coeff-Com: 0.430D-02 0.317D-01 0.410D-02-0.679D-01-0.405D-01 0.705D-01 Coeff-Com: 0.237D+00 0.774D+00 Coeff: 0.450D-06-0.668D-06-0.163D-05-0.167D-04-0.322D-04-0.312D-04 Coeff: 0.363D-03 0.781D-03 0.350D-02-0.109D-02-0.555D-02-0.108D-01 Coeff: 0.430D-02 0.317D-01 0.410D-02-0.679D-01-0.405D-01 0.705D-01 Coeff: 0.237D+00 0.774D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-09 MaxDP=8.81D-08 DE=-1.55D-11 OVMax= 7.22D-07 SCF Done: E(UB+HF-LYP) = -1268.84191653 A.U. after 20 cycles Convg = 0.2527D-08 -V/T = 3.0313 S**2 = 0.7570 KE= 6.246507240894D+02 PE=-6.694445460384D+03 EE= 2.838485876494D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:48:31 2008, MaxMem= 1009254400 cpu: 1332.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4575 LenP2D= 19813. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:48:54 2008, MaxMem= 1009254400 cpu: 49.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:49:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:50:34 2008, MaxMem= 1009254400 cpu: 312.3 (Enter /share/apps//g03/l716.exe) Dipole = 7.05922870D-01-6.17713799D-02 1.74224029D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000887118 -0.008500081 -0.004010329 2 47 0.001260786 0.003806247 0.005116653 3 47 -0.000893418 -0.001574954 -0.001745719 4 47 0.000594104 -0.000521675 -0.001836196 5 47 0.000159755 -0.001943347 0.005472684 6 47 -0.001108164 -0.000102532 -0.000804072 7 47 -0.000083261 -0.000655724 -0.001755385 8 7 -0.002158580 0.009454027 -0.002007266 9 6 -0.008231531 -0.023588879 -0.008215606 10 6 0.003113328 0.015198176 0.010491726 11 6 -0.000545738 -0.009549752 -0.009254752 12 6 0.000460941 0.000963777 -0.002079313 13 6 0.001043432 -0.003138356 0.002548877 14 1 0.000346022 -0.000008424 -0.000466937 15 1 0.006823065 0.022084706 0.004981711 16 1 -0.001518704 -0.002201314 0.003608017 17 1 0.000022209 -0.000017669 0.000391118 18 1 -0.000171364 0.000295775 -0.000435210 ------------------------------------------------------------------- Cartesian Forces: Max 0.023588879 RMS 0.006238303 Leave Link 716 at Wed Jul 16 11:50:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013437906 RMS 0.002406668 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.16D+00 RLast= 4.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00407 0.00715 0.00880 0.01065 0.01665 Eigenvalues --- 0.01714 0.01941 0.02002 0.02112 0.02142 Eigenvalues --- 0.02218 0.02372 0.02912 0.03439 0.06982 Eigenvalues --- 0.07522 0.07623 0.08285 0.09295 0.09661 Eigenvalues --- 0.10260 0.11047 0.12163 0.12496 0.13168 Eigenvalues --- 0.14389 0.14699 0.15807 0.15996 0.16000 Eigenvalues --- 0.16043 0.16518 0.18447 0.20137 0.21504 Eigenvalues --- 0.22037 0.22900 0.32314 0.34979 0.35096 Eigenvalues --- 0.35325 0.35658 0.39606 0.42550 0.44369 Eigenvalues --- 0.45921 0.48329 0.520341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.77103729D-03. Quartic linear search produced a step of 0.58675. Iteration 1 RMS(Cart)= 0.05432694 RMS(Int)= 0.00367127 Iteration 2 RMS(Cart)= 0.00393038 RMS(Int)= 0.00141202 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00141200 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20895 0.00337 0.03343 0.04048 0.07402 5.28297 R2 5.38304 -0.00172 0.00110 -0.01964 -0.01924 5.36380 R3 5.26867 0.00020 0.01165 0.00506 0.01484 5.28352 R4 4.33173 0.00914 0.09429 0.14378 0.23822 4.56995 R5 5.38171 0.00119 0.01972 0.01839 0.03961 5.42133 R6 5.53308 -0.00063 0.01529 0.00059 0.01719 5.55028 R7 5.21489 0.00354 0.05911 0.06100 0.12219 5.33708 R8 5.51924 -0.00042 0.01568 0.00486 0.02155 5.54079 R9 5.36180 0.00067 0.01242 0.01227 0.02625 5.38805 R10 4.84021 0.00009 0.04854 0.03955 0.08837 4.92858 R11 5.56621 -0.00004 0.01312 0.00697 0.01844 5.58465 R12 5.17375 0.00139 0.03563 0.02996 0.06377 5.23751 R13 5.20167 0.00165 0.03148 0.02588 0.05601 5.25768 R14 5.47892 0.00101 0.01974 0.01869 0.03715 5.51607 R15 2.57597 -0.00138 0.00242 -0.00556 -0.00176 2.57421 R16 2.56098 -0.00114 0.00359 -0.00479 -0.00125 2.55973 R17 2.63853 0.00339 0.01375 -0.00105 0.01325 2.65177 R18 2.11337 -0.01319 -0.03555 -0.03163 -0.06669 2.04668 R19 2.70171 -0.01344 -0.01909 -0.01925 -0.03828 2.66343 R20 2.06171 -0.00407 0.05384 -0.05396 -0.00012 2.06159 R21 2.65935 -0.00106 -0.01682 0.00468 -0.01262 2.64673 R22 2.05346 0.00011 0.00218 -0.00095 0.00123 2.05469 R23 2.66205 0.00007 0.00328 -0.00026 0.00250 2.66455 R24 2.05107 0.00028 -0.00125 0.00191 0.00066 2.05173 R25 2.05441 -0.00051 0.00258 -0.00365 -0.00107 2.05334 A1 1.25451 0.00012 -0.00037 -0.00308 -0.00381 1.25071 A2 2.12591 -0.00049 -0.00471 -0.00490 -0.01009 2.11581 A3 1.45246 0.00191 0.01918 0.01893 0.03680 1.48926 A4 1.53609 -0.00001 -0.00188 0.00194 0.00025 1.53634 A5 2.13316 -0.00102 -0.00715 -0.01205 -0.02002 2.11315 A6 2.09553 -0.00028 -0.00174 -0.00348 -0.00660 2.08894 A7 1.55925 -0.00068 0.00130 0.00768 0.00804 1.56729 A8 2.06397 -0.00026 -0.00263 -0.00447 -0.01007 2.05390 A9 2.09567 -0.00157 -0.01090 -0.01940 -0.03188 2.06379 A10 1.54935 0.00145 0.01737 0.02822 0.04498 1.59434 A11 2.00922 -0.00001 -0.00080 -0.00054 -0.00329 2.00593 A12 1.62973 0.00311 0.02209 0.02970 0.05211 1.68185 A13 2.05712 0.00004 -0.00126 -0.00243 -0.00613 2.05099 A14 1.77257 0.00336 0.02225 0.03501 0.05654 1.82912 A15 1.81133 0.00162 0.00993 0.01193 0.02065 1.83198 A16 1.73172 -0.00025 0.00272 0.00411 0.00525 1.73697 A17 2.06686 0.00044 0.00426 0.00541 0.00972 2.07658 A18 2.01942 0.00078 0.00682 0.00869 0.01455 2.03397 A19 2.23502 -0.00160 -0.01651 -0.02077 -0.03622 2.19880 A20 2.02494 0.00051 0.00508 0.00643 0.01092 2.03586 A21 2.08954 0.00027 0.00393 0.00336 0.00719 2.09673 A22 1.92475 -0.00167 -0.00563 0.00236 -0.00217 1.92258 A23 2.29718 -0.00098 -0.00965 -0.00745 -0.01932 2.27786 A24 2.05543 0.00269 0.01501 0.01005 0.02522 2.08065 A25 2.16923 -0.00551 -0.02038 -0.01517 -0.03784 2.13139 A26 1.94398 0.00593 0.02041 0.02364 0.04200 1.98598 A27 2.16717 -0.00038 0.01058 -0.00726 -0.00156 2.16561 A28 2.04848 0.00418 0.01020 0.01277 0.02274 2.07122 A29 2.12180 -0.00337 0.00195 -0.01553 -0.01567 2.10613 A30 2.11283 -0.00080 -0.00774 0.00243 -0.00731 2.10552 A31 2.07423 0.00107 0.00398 0.00053 0.00462 2.07885 A32 2.10486 -0.00100 -0.00597 -0.00274 -0.00882 2.09603 A33 2.10406 -0.00008 0.00199 0.00228 0.00418 2.10824 A34 2.07811 -0.00046 0.00594 -0.00684 -0.00136 2.07674 A35 2.11261 0.00051 -0.00484 0.00619 0.00157 2.11418 A36 2.09247 -0.00004 -0.00108 0.00065 -0.00021 2.09226 A37 2.14076 -0.00198 -0.01272 -0.00079 -0.01357 2.12719 A38 2.02909 0.00111 0.01259 -0.00280 0.00972 2.03881 A39 2.11334 0.00086 0.00016 0.00361 0.00370 2.11703 A40 2.73418 -0.00372 -0.01407 -0.02804 -0.04172 2.69246 A41 4.14765 0.00072 0.00687 0.00749 0.01404 4.16168 A42 3.14688 0.00051 0.00367 0.00621 0.00789 3.15477 A43 3.17556 -0.00112 -0.00581 -0.01081 -0.01841 3.15715 A44 3.16682 -0.00148 -0.00931 -0.01442 -0.02358 3.14324 D1 -1.69041 -0.00336 -0.03074 -0.03527 -0.06317 -1.75358 D2 1.78550 0.00130 0.00831 0.02233 0.02985 1.81535 D3 -0.05722 -0.00014 -0.00379 0.00436 0.00206 -0.05516 D4 -0.10443 -0.00101 -0.01388 -0.01720 -0.03046 -0.13489 D5 1.35126 0.00030 -0.00270 -0.00187 -0.00544 1.34581 D6 -0.00354 -0.00007 -0.00142 -0.00465 -0.00597 -0.00951 D7 0.10168 0.00093 0.01241 0.01194 0.02374 0.12542 D8 -1.30788 -0.00139 -0.00987 -0.01237 -0.02103 -1.32891 D9 0.18895 -0.00060 -0.02799 -0.04357 -0.07137 0.11758 D10 -0.88798 -0.00013 -0.02298 -0.03976 -0.06243 -0.95041 D11 1.24755 -0.00085 -0.02985 -0.04724 -0.07646 1.17109 D12 0.07010 0.00023 0.01780 0.00299 0.01949 0.08959 D13 3.09052 0.00087 0.01603 0.05519 0.06909 -3.12357 D14 1.13614 -0.00063 0.01218 -0.00795 0.00261 1.13876 D15 -2.12662 0.00001 0.01041 0.04426 0.05221 -2.07441 D16 2.20360 -0.00076 0.01093 -0.00790 0.00243 2.20603 D17 -1.05917 -0.00011 0.00916 0.04430 0.05203 -1.00714 D18 -3.07678 -0.00028 0.01413 -0.00323 0.01160 -3.06518 D19 -0.05636 0.00036 0.01236 0.04898 0.06120 0.00484 D20 -2.03942 0.00049 0.01799 0.00287 0.02103 -2.01839 D21 0.98100 0.00114 0.01622 0.05507 0.07063 1.05163 D22 -0.96322 0.00073 0.02024 0.00652 0.02601 -0.93721 D23 2.05720 0.00137 0.01847 0.05873 0.07561 2.13281 D24 0.06197 0.00074 0.01155 0.02563 0.03758 0.09954 D25 -0.02214 -0.00038 -0.00866 -0.03215 -0.04029 -0.06243 D26 0.01827 0.00030 0.00711 0.02705 0.03366 0.05193 D27 -0.05578 -0.00057 -0.00852 -0.01516 -0.02396 -0.07974 D28 3.04756 0.00065 0.05626 0.00473 0.05900 3.10656 D29 -0.01640 0.00003 -0.02390 -0.01191 -0.03942 -0.05582 D30 0.00827 0.00034 0.05937 -0.03807 0.01903 0.02730 D31 -3.05569 -0.00028 -0.02079 -0.05471 -0.07939 -3.13508 D32 -3.00642 -0.00091 -0.01945 -0.04927 -0.06802 -3.07444 D33 0.13385 -0.00051 -0.01354 -0.03494 -0.04829 0.08557 D34 0.00668 -0.00049 -0.02255 0.00555 -0.01653 -0.00984 D35 -3.13623 -0.00009 -0.01664 0.01989 0.00321 -3.13302 D36 -0.01333 -0.00004 -0.06359 0.04828 -0.01360 -0.02692 D37 3.11519 0.00033 0.00492 0.02028 0.02657 -3.14143 D38 3.04087 0.00088 0.02705 0.06826 0.09677 3.13764 D39 -0.11380 0.00125 0.09555 0.04027 0.13693 0.02313 D40 -0.15307 0.00064 0.04517 0.04941 0.09578 -0.05729 D41 3.06604 0.00029 -0.03030 0.03321 -0.00300 3.06305 D42 0.00368 -0.00016 0.03050 -0.02606 0.00532 0.00900 D43 -3.12829 -0.00012 0.04216 -0.03427 0.00788 -3.12041 D44 -3.12491 -0.00050 -0.03841 0.00193 -0.03476 3.12352 D45 0.02631 -0.00046 -0.02674 -0.00628 -0.03220 -0.00589 D46 0.00984 0.00009 0.00032 -0.00261 -0.00255 0.00730 D47 -3.13369 0.00007 -0.00607 0.00233 -0.00424 -3.13792 D48 -3.14137 0.00004 -0.01129 0.00557 -0.00520 3.13662 D49 -0.00171 0.00003 -0.01768 0.01051 -0.00689 -0.00860 D50 -0.01564 0.00027 -0.00471 0.01377 0.00837 -0.00727 D51 3.12734 -0.00015 -0.01096 -0.00124 -0.01225 3.11509 D52 3.12787 0.00028 0.00158 0.00888 0.01003 3.13790 D53 -0.01234 -0.00014 -0.00467 -0.00613 -0.01059 -0.02293 Item Value Threshold Converged? Maximum Force 0.013438 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.230718 0.001800 NO RMS Displacement 0.054998 0.001200 NO Predicted change in Energy=-3.881802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:50:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.043971 -0.275850 -0.051698 2 47 0 0.004706 -0.123537 2.739502 3 47 0 2.483745 -0.574191 1.367811 4 47 0 2.420647 -0.660240 4.321153 5 47 0 -0.084767 -0.684603 5.506024 6 47 0 -2.522642 -0.495307 4.178693 7 47 0 -2.420863 -0.384086 1.263608 8 7 0 0.322862 2.460972 2.593788 9 6 0 0.283912 2.866142 1.293810 10 6 0 0.388186 4.217407 0.930021 11 6 0 0.504745 5.184823 1.948355 12 6 0 0.523767 4.767871 3.285306 13 6 0 0.434596 3.390365 3.572844 14 1 0 0.567110 6.239962 1.693406 15 1 0 0.187179 2.052637 0.585387 16 1 0 0.353937 4.515619 -0.118818 17 1 0 0.608933 5.485177 4.095879 18 1 0 0.470357 3.023649 4.595046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.795629 0.000000 3 Ag 2.838400 2.868842 0.000000 4 Ag 4.991811 2.937080 2.955269 0.000000 5 Ag 5.574220 2.824260 4.871781 2.771572 0.000000 6 Ag 4.952966 2.932059 5.742054 4.948091 2.782243 7 Ag 2.795916 2.851234 4.909396 5.732805 4.852396 8 N 3.816618 2.608091 3.922326 4.138412 4.306033 9 C 3.426380 3.332591 4.084192 5.115253 5.521455 10 C 4.612117 4.718589 5.248089 6.278704 6.722589 11 C 5.833651 5.390236 6.117165 6.592846 6.888737 12 C 6.066707 4.949061 6.004659 5.842562 5.918731 13 C 5.170206 3.636863 4.977839 4.572938 4.540075 14 H 6.765713 6.473387 7.086055 7.612716 7.931621 15 H 2.418314 3.067449 3.575839 5.128745 5.637296 16 H 4.801955 5.460195 5.714221 7.125599 7.672915 17 H 7.121167 5.801942 6.904579 6.410867 6.366783 18 H 5.714957 3.683023 5.235764 4.177282 3.858650 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.918981 0.000000 8 N 4.398682 4.170343 0.000000 9 C 5.243914 4.228558 1.362213 0.000000 10 C 6.421563 5.401461 2.420218 1.403259 0.000000 11 C 6.812002 6.327781 2.805180 2.419397 1.409427 12 C 6.146527 6.269033 2.416681 2.764084 2.422552 13 C 4.920443 5.266184 1.354551 2.343398 2.769598 14 H 7.815822 7.279473 3.892443 3.409185 2.169216 15 H 5.171750 3.633110 2.053977 1.083056 2.201228 16 H 7.200881 5.798080 3.403054 2.172832 1.090948 17 H 6.751283 7.186771 3.388796 3.849231 3.417401 18 H 4.638368 5.574073 2.084081 3.310246 3.855414 11 12 13 14 15 11 C 0.000000 12 C 1.400589 0.000000 13 C 2.421563 1.410019 0.000000 14 H 1.087293 2.168658 3.416146 0.000000 15 H 3.430615 3.843871 3.282625 4.348073 0.000000 16 H 2.178023 3.417680 3.860191 2.510569 2.567099 17 H 2.170928 1.085730 2.166148 2.518597 4.927856 18 H 3.417138 2.181876 1.086580 4.332845 4.135265 16 17 18 16 H 0.000000 17 H 4.332290 0.000000 18 H 4.945710 2.515450 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.512186 0.458090 -1.081776 2 47 0 -0.082546 0.028742 -0.133848 3 47 0 1.461822 -2.178529 -1.120325 4 47 0 -1.359500 -2.607192 -0.352206 5 47 0 -2.871059 -0.334357 0.128442 6 47 0 -1.939363 2.286953 0.089050 7 47 0 0.859218 2.670657 -0.646586 8 7 0 0.862355 -0.306394 2.273845 9 6 0 2.201697 -0.058435 2.291187 10 6 0 2.957488 -0.124515 3.471673 11 6 0 2.298578 -0.426339 4.680484 12 6 0 0.917822 -0.660607 4.663783 13 6 0 0.228600 -0.596239 3.435376 14 1 0 2.858329 -0.464004 5.611863 15 1 0 2.616440 0.169448 1.316986 16 1 0 4.029235 0.078834 3.458433 17 1 0 0.376694 -0.892415 5.576064 18 1 0 -0.837882 -0.795424 3.375407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1279622 0.1234537 0.0943693 Leave Link 202 at Wed Jul 16 11:51:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1942.3947633812 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 11:51:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4571 LenP2D= 19675. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:51:35 2008, MaxMem= 1009254400 cpu: 28.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:51:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9988.32330719041 Leave Link 401 at Wed Jul 16 11:52:08 2008, MaxMem= 1009254400 cpu: 43.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84023796043 DIIS: error= 5.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84023796043 IErMin= 1 ErrMin= 5.38D-03 ErrMax= 5.38D-03 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.044 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.12D-04 MaxDP=1.66D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84170851276 Delta-E= -0.001470552326 Rises=F Damp=T DIIS: error= 4.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84170851276 IErMin= 2 ErrMin= 4.10D-03 ErrMax= 4.10D-03 EMaxC= 1.00D-01 BMatC= 6.03D-03 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02 Coeff-Com: -0.298D+01 0.398D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.286D+01 0.386D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.32D-04 MaxDP=1.28D-02 DE=-1.47D-03 OVMax= 7.50D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84630057303 Delta-E= -0.004592060266 Rises=F Damp=F DIIS: error= 8.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84630057303 IErMin= 3 ErrMin= 8.90D-04 ErrMax= 8.90D-04 EMaxC= 1.00D-01 BMatC= 5.91D-04 BMatP= 6.03D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.90D-03 Coeff-Com: -0.171D+01 0.223D+01 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.169D+01 0.221D+01 0.486D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=3.21D-03 DE=-4.59D-03 OVMax= 5.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84648507720 Delta-E= -0.000184504176 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84648507720 IErMin= 4 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 5.91D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.762D+00 0.990D+00 0.269D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D+00 0.987D+00 0.268D+00 0.505D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=7.91D-04 DE=-1.85D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84649581338 Delta-E= -0.000010736173 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84649581338 IErMin= 5 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 3.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.760D-01 0.392D-01 0.211D+00 0.734D+00 Coeff: -0.597D-01 0.760D-01 0.392D-01 0.211D+00 0.734D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=2.95D-04 DE=-1.07D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.84649640076 Delta-E= -0.000000587380 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84649640076 IErMin= 6 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.305D-01 0.309D-02 0.911D-01 0.443D+00 0.471D+00 Coeff: 0.228D-01-0.305D-01 0.309D-02 0.911D-01 0.443D+00 0.471D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=2.33D-04 DE=-5.87D-07 OVMax= 7.30D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84649662202 Delta-E= -0.000000221266 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84649662202 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01-0.268D-01-0.347D-02 0.234D-01 0.147D+00 0.271D+00 Coeff-Com: 0.569D+00 Coeff: 0.203D-01-0.268D-01-0.347D-02 0.234D-01 0.147D+00 0.271D+00 Coeff: 0.569D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=1.03D-04 DE=-2.21D-07 OVMax= 6.68D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84649668954 Delta-E= -0.000000067519 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84649668954 IErMin= 8 ErrMin= 9.90D-06 ErrMax= 9.90D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-02-0.102D-01-0.291D-02-0.634D-02-0.106D-01 0.623D-01 Coeff-Com: 0.347D+00 0.613D+00 Coeff: 0.782D-02-0.102D-01-0.291D-02-0.634D-02-0.106D-01 0.623D-01 Coeff: 0.347D+00 0.613D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=9.02D-05 DE=-6.75D-08 OVMax= 7.21D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84649673927 Delta-E= -0.000000049731 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84649673927 IErMin= 9 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.502D-02 0.190D-03-0.933D-02-0.483D-01-0.576D-01 Coeff-Com: -0.581D-01 0.188D+00 0.984D+00 Coeff: -0.379D-02 0.502D-02 0.190D-03-0.933D-02-0.483D-01-0.576D-01 Coeff: -0.581D-01 0.188D+00 0.984D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=1.23D-04 DE=-4.97D-08 OVMax= 1.01D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.84649679432 Delta-E= -0.000000055051 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84649679432 IErMin=10 ErrMin= 6.98D-06 ErrMax= 6.98D-06 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 4.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-02 0.125D-01 0.258D-02-0.179D-02-0.288D-01-0.917D-01 Coeff-Com: -0.342D+00-0.359D+00 0.761D+00 0.106D+01 Coeff: -0.955D-02 0.125D-01 0.258D-02-0.179D-02-0.288D-01-0.917D-01 Coeff: -0.342D+00-0.359D+00 0.761D+00 0.106D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=1.70D-04 DE=-5.51D-08 OVMax= 1.53D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.84649685479 Delta-E= -0.000000060461 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84649685479 IErMin=11 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.744D-02 0.203D-02 0.468D-02 0.816D-02-0.374D-01 Coeff-Com: -0.267D+00-0.474D+00-0.778D-01 0.984D+00 0.856D+00 Coeff: -0.573D-02 0.744D-02 0.203D-02 0.468D-02 0.816D-02-0.374D-01 Coeff: -0.267D+00-0.474D+00-0.778D-01 0.984D+00 0.856D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=1.80D-04 DE=-6.05D-08 OVMax= 1.56D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.84649688878 Delta-E= -0.000000033991 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84649688878 IErMin=12 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.150D-02-0.892D-04 0.241D-02 0.130D-01 0.167D-01 Coeff-Com: 0.177D-01-0.552D-01-0.303D+00 0.266D-02 0.372D+00 0.935D+00 Coeff: 0.113D-02-0.150D-02-0.892D-04 0.241D-02 0.130D-01 0.167D-01 Coeff: 0.177D-01-0.552D-01-0.303D+00 0.266D-02 0.372D+00 0.935D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=7.99D-05 DE=-3.40D-08 OVMax= 6.93D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.84649689500 Delta-E= -0.000000006228 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84649689500 IErMin=13 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.251D-02-0.545D-03-0.138D-03 0.412D-02 0.183D-01 Coeff-Com: 0.738D-01 0.910D-01-0.138D+00-0.233D+00-0.340D-01 0.437D+00 Coeff-Com: 0.782D+00 Coeff: 0.192D-02-0.251D-02-0.545D-03-0.138D-03 0.412D-02 0.183D-01 Coeff: 0.738D-01 0.910D-01-0.138D+00-0.233D+00-0.340D-01 0.437D+00 Coeff: 0.782D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=2.73D-05 DE=-6.23D-09 OVMax= 2.44D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.84649689597 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84649689597 IErMin=14 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.761D-03-0.233D-03-0.886D-03-0.278D-02 0.296D-02 Coeff-Com: 0.294D-01 0.654D-01 0.501D-01-0.124D+00-0.150D+00-0.103D+00 Coeff-Com: 0.353D+00 0.881D+00 Coeff: 0.589D-03-0.761D-03-0.233D-03-0.886D-03-0.278D-02 0.296D-02 Coeff: 0.294D-01 0.654D-01 0.501D-01-0.124D+00-0.150D+00-0.103D+00 Coeff: 0.353D+00 0.881D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.25D-05 DE=-9.68D-10 OVMax= 9.66D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.84649689615 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.84649689615 IErMin=15 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03 0.649D-03 0.963D-04-0.373D-03-0.302D-02-0.549D-02 Coeff-Com: -0.142D-01-0.624D-02 0.822D-01 0.308D-01-0.604D-01-0.237D+00 Coeff-Com: -0.130D+00 0.463D+00 0.881D+00 Coeff: -0.494D-03 0.649D-03 0.963D-04-0.373D-03-0.302D-02-0.549D-02 Coeff: -0.142D-01-0.624D-02 0.822D-01 0.308D-01-0.604D-01-0.237D+00 Coeff: -0.130D+00 0.463D+00 0.881D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.96D-06 DE=-1.75D-10 OVMax= 5.12D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.84649689622 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.84649689622 IErMin=16 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.382D-03 0.845D-04 0.747D-04-0.361D-03-0.254D-02 Coeff-Com: -0.113D-01-0.162D-01 0.132D-01 0.388D-01 0.162D-01-0.504D-01 Coeff-Com: -0.127D+00-0.706D-01 0.316D+00 0.893D+00 Coeff: -0.293D-03 0.382D-03 0.845D-04 0.747D-04-0.361D-03-0.254D-02 Coeff: -0.113D-01-0.162D-01 0.132D-01 0.388D-01 0.162D-01-0.504D-01 Coeff: -0.127D+00-0.706D-01 0.316D+00 0.893D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=1.80D-06 DE=-7.09D-11 OVMax= 1.55D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.84649689620 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1268.84649689622 IErMin=17 ErrMin= 6.76D-08 ErrMax= 6.76D-08 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 4.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04 0.147D-04 0.233D-04 0.213D-03 0.104D-02 0.363D-03 Coeff-Com: -0.310D-02-0.996D-02-0.246D-01 0.183D-01 0.368D-01 0.619D-01 Coeff-Com: -0.368D-01-0.249D+00-0.157D+00 0.708D+00 0.655D+00 Coeff: -0.130D-04 0.147D-04 0.233D-04 0.213D-03 0.104D-02 0.363D-03 Coeff: -0.310D-02-0.996D-02-0.246D-01 0.183D-01 0.368D-01 0.619D-01 Coeff: -0.368D-01-0.249D+00-0.157D+00 0.708D+00 0.655D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=1.00D-06 DE= 2.09D-11 OVMax= 7.14D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.84649689621 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1268.84649689622 IErMin=18 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.661D-04-0.578D-05 0.798D-04 0.533D-03 0.668D-03 Coeff-Com: 0.904D-03-0.156D-02-0.134D-01 0.559D-03 0.137D-01 0.365D-01 Coeff-Com: 0.304D-02-0.907D-01-0.129D+00 0.149D+00 0.292D+00 0.737D+00 Coeff: 0.499D-04-0.661D-04-0.578D-05 0.798D-04 0.533D-03 0.668D-03 Coeff: 0.904D-03-0.156D-02-0.134D-01 0.559D-03 0.137D-01 0.365D-01 Coeff: 0.304D-02-0.907D-01-0.129D+00 0.149D+00 0.292D+00 0.737D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=3.33D-07 DE=-9.09D-12 OVMax= 2.61D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.84649689623 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.84649689623 IErMin=19 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.410D-04-0.785D-05 0.113D-05 0.775D-04 0.299D-03 Coeff-Com: 0.131D-02 0.131D-02-0.279D-02-0.412D-02 0.352D-03 0.912D-02 Coeff-Com: 0.104D-01-0.691D-04-0.469D-01-0.748D-01 0.381D-01 0.503D+00 Coeff-Com: 0.564D+00 Coeff: 0.314D-04-0.410D-04-0.785D-05 0.113D-05 0.775D-04 0.299D-03 Coeff: 0.131D-02 0.131D-02-0.279D-02-0.412D-02 0.352D-03 0.912D-02 Coeff: 0.104D-01-0.691D-04-0.469D-01-0.748D-01 0.381D-01 0.503D+00 Coeff: 0.564D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=2.13D-07 DE=-1.91D-11 OVMax= 1.40D-06 SCF Done: E(UB+HF-LYP) = -1268.84649690 A.U. after 19 cycles Convg = 0.5227D-08 -V/T = 3.0311 S**2 = 0.7571 KE= 6.247067116842D+02 PE=-6.654459054097D+03 EE= 2.818511082136D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 11:57:37 2008, MaxMem= 1009254400 cpu: 1266.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4571 LenP2D= 19675. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:58:00 2008, MaxMem= 1009254400 cpu: 49.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:58:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:59:38 2008, MaxMem= 1009254400 cpu: 304.8 (Enter /share/apps//g03/l716.exe) Dipole = 7.40068165D-01-1.10947938D-01 1.69262747D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000693374 -0.006764121 -0.000662764 2 47 0.001343904 0.004350267 0.005559720 3 47 -0.001778842 -0.000738648 -0.000942709 4 47 -0.001739627 -0.000150966 -0.001496448 5 47 0.000400592 -0.000868713 -0.000569005 6 47 0.001246082 0.000006127 -0.000746958 7 47 0.000719115 -0.000415011 -0.001028311 8 7 -0.003462976 -0.002701339 -0.001628958 9 6 0.003725472 0.003315788 0.010157137 10 6 -0.002633948 0.001736493 -0.004912339 11 6 -0.000880113 0.001424619 -0.005132696 12 6 0.000582372 -0.001285250 0.006249768 13 6 0.001691327 0.000890553 -0.002585435 14 1 0.000539250 -0.000233045 0.000507285 15 1 -0.000333559 0.003995314 -0.005439317 16 1 0.000667164 -0.002055208 0.002897402 17 1 0.000062344 -0.000134886 0.000317796 18 1 -0.000841932 -0.000371974 -0.000544168 ------------------------------------------------------------------- Cartesian Forces: Max 0.010157137 RMS 0.002849615 Leave Link 716 at Wed Jul 16 11:59:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006144041 RMS 0.001280539 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.18D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00414 0.00748 0.00946 0.01053 0.01690 Eigenvalues --- 0.01706 0.01899 0.02000 0.02098 0.02146 Eigenvalues --- 0.02217 0.02377 0.02569 0.03043 0.06973 Eigenvalues --- 0.07443 0.07593 0.08289 0.08715 0.09675 Eigenvalues --- 0.10219 0.10911 0.12046 0.12476 0.13130 Eigenvalues --- 0.14414 0.14785 0.15728 0.16000 0.16005 Eigenvalues --- 0.16044 0.16515 0.18354 0.20455 0.22026 Eigenvalues --- 0.22381 0.23756 0.34977 0.35094 0.35321 Eigenvalues --- 0.35594 0.36302 0.39633 0.42825 0.45868 Eigenvalues --- 0.46183 0.48115 0.519071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.73061998D-03. Quartic linear search produced a step of 0.26055. Iteration 1 RMS(Cart)= 0.03334936 RMS(Int)= 0.00080649 Iteration 2 RMS(Cart)= 0.00046070 RMS(Int)= 0.00059329 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00059329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28297 0.00158 0.01929 0.02440 0.04412 5.32709 R2 5.36380 -0.00205 -0.00501 -0.02581 -0.03153 5.33227 R3 5.28352 -0.00103 0.00387 -0.00653 -0.00358 5.27993 R4 4.56995 0.00614 0.06207 0.11450 0.17656 4.74651 R5 5.42133 0.00041 0.01032 0.00894 0.02036 5.44169 R6 5.55028 -0.00127 0.00448 -0.01004 -0.00483 5.54545 R7 5.33708 -0.00013 0.03184 0.03396 0.06704 5.40411 R8 5.54079 -0.00099 0.00562 -0.00538 0.00069 5.54147 R9 5.38805 0.00058 0.00684 0.00688 0.01449 5.40254 R10 4.92858 -0.00172 0.02302 0.01356 0.03673 4.96530 R11 5.58465 -0.00070 0.00480 -0.00397 -0.00019 5.58446 R12 5.23751 -0.00078 0.01661 0.01072 0.02624 5.26375 R13 5.25768 -0.00044 0.01459 0.00737 0.02123 5.27891 R14 5.51607 -0.00013 0.00968 0.00607 0.01512 5.53120 R15 2.57421 -0.00221 -0.00046 -0.00485 -0.00487 2.56934 R16 2.55973 -0.00101 -0.00033 -0.00207 -0.00235 2.55738 R17 2.65177 0.00012 0.00345 0.00118 0.00471 2.65648 R18 2.04668 0.00564 -0.01738 0.01620 -0.00105 2.04563 R19 2.66343 0.00043 -0.00998 0.00312 -0.00690 2.65653 R20 2.06159 -0.00337 -0.00003 0.00037 0.00034 2.06193 R21 2.64673 0.00514 -0.00329 0.01152 0.00811 2.65484 R22 2.05469 -0.00031 0.00032 -0.00067 -0.00035 2.05434 R23 2.66455 -0.00067 0.00065 -0.00074 -0.00017 2.66438 R24 2.05173 0.00015 0.00017 0.00015 0.00032 2.05206 R25 2.05334 -0.00042 -0.00028 -0.00071 -0.00098 2.05235 A1 1.25071 -0.00018 -0.00099 -0.00481 -0.00587 1.24484 A2 2.11581 -0.00009 -0.00263 -0.00162 -0.00439 2.11143 A3 1.48926 0.00105 0.00959 0.00780 0.01672 1.50598 A4 1.53634 0.00007 0.00007 0.00175 0.00178 1.53812 A5 2.11315 -0.00080 -0.00522 -0.01076 -0.01662 2.09653 A6 2.08894 -0.00053 -0.00172 -0.00504 -0.00756 2.08138 A7 1.56729 0.00108 0.00210 0.01251 0.01411 1.58140 A8 2.05390 -0.00034 -0.00262 -0.00610 -0.01071 2.04318 A9 2.06379 -0.00135 -0.00831 -0.01660 -0.02560 2.03819 A10 1.59434 0.00166 0.01172 0.02292 0.03407 1.62841 A11 2.00593 -0.00009 -0.00086 -0.00095 -0.00279 2.00314 A12 1.68185 0.00162 0.01358 0.02087 0.03437 1.71622 A13 2.05099 -0.00021 -0.00160 -0.00445 -0.00753 2.04345 A14 1.82912 0.00141 0.01473 0.02688 0.04109 1.87021 A15 1.83198 0.00071 0.00538 0.00660 0.01134 1.84332 A16 1.73697 0.00067 0.00137 0.00351 0.00417 1.74114 A17 2.07658 0.00017 0.00253 0.00329 0.00589 2.08247 A18 2.03397 0.00020 0.00379 0.00495 0.00796 2.04193 A19 2.19880 -0.00045 -0.00944 -0.01341 -0.02236 2.17644 A20 2.03586 0.00010 0.00285 0.00392 0.00622 2.04207 A21 2.09673 0.00002 0.00187 0.00106 0.00284 2.09958 A22 1.92258 0.00193 -0.00057 0.01348 0.01309 1.93567 A23 2.27786 -0.00093 -0.00503 -0.00616 -0.01200 2.26585 A24 2.08065 -0.00098 0.00657 -0.00590 0.00051 2.08116 A25 2.13139 0.00212 -0.00986 0.00903 -0.00109 2.13030 A26 1.98598 0.00040 0.01094 0.00361 0.01448 2.00046 A27 2.16561 -0.00251 -0.00041 -0.01216 -0.01343 2.15218 A28 2.07122 -0.00070 0.00592 -0.00415 0.00188 2.07310 A29 2.10613 -0.00081 -0.00408 -0.00306 -0.00732 2.09881 A30 2.10552 0.00152 -0.00191 0.00773 0.00566 2.11118 A31 2.07885 -0.00087 0.00120 -0.00117 -0.00001 2.07883 A32 2.09603 0.00091 -0.00230 0.00346 0.00115 2.09718 A33 2.10824 -0.00004 0.00109 -0.00214 -0.00107 2.10717 A34 2.07674 -0.00133 -0.00036 -0.00379 -0.00420 2.07254 A35 2.11418 0.00098 0.00041 0.00344 0.00387 2.11805 A36 2.09226 0.00035 -0.00005 0.00037 0.00033 2.09259 A37 2.12719 0.00176 -0.00354 0.00668 0.00324 2.13043 A38 2.03881 -0.00150 0.00253 -0.00659 -0.00416 2.03465 A39 2.11703 -0.00026 0.00096 0.00017 0.00104 2.11808 A40 2.69246 -0.00322 -0.01087 -0.02311 -0.03402 2.65844 A41 4.16168 0.00019 0.00366 0.00254 0.00601 4.16769 A42 3.15477 0.00024 0.00206 0.00365 0.00449 3.15926 A43 3.15715 -0.00076 -0.00480 -0.00955 -0.01516 3.14199 A44 3.14324 -0.00088 -0.00614 -0.01059 -0.01654 3.12669 D1 -1.75358 -0.00250 -0.01646 -0.02311 -0.03777 -1.79135 D2 1.81535 0.00137 0.00778 0.02237 0.02938 1.84473 D3 -0.05516 -0.00001 0.00054 0.00810 0.00919 -0.04597 D4 -0.13489 -0.00031 -0.00794 -0.00452 -0.01210 -0.14699 D5 1.34581 0.00043 -0.00142 0.00256 0.00076 1.34657 D6 -0.00951 0.00000 -0.00156 -0.00419 -0.00569 -0.01520 D7 0.12542 0.00030 0.00619 -0.00045 0.00537 0.13079 D8 -1.32891 -0.00099 -0.00548 -0.01086 -0.01574 -1.34465 D9 0.11758 -0.00019 -0.01860 -0.01075 -0.02909 0.08849 D10 -0.95041 0.00002 -0.01627 -0.01008 -0.02610 -0.97651 D11 1.17109 -0.00017 -0.01992 -0.01262 -0.03211 1.13898 D12 0.08959 -0.00006 0.00508 -0.01574 -0.01133 0.07826 D13 -3.12357 0.00031 0.01800 0.00830 0.02538 -3.09819 D14 1.13876 -0.00072 0.00068 -0.02490 -0.02497 1.11379 D15 -2.07441 -0.00034 0.01360 -0.00086 0.01175 -2.06266 D16 2.20603 -0.00063 0.00063 -0.02365 -0.02320 2.18283 D17 -1.00714 -0.00026 0.01356 0.00038 0.01351 -0.99363 D18 -3.06518 -0.00031 0.00302 -0.01938 -0.01582 -3.08100 D19 0.00484 0.00007 0.01595 0.00465 0.02090 0.02573 D20 -2.01839 0.00005 0.00548 -0.01535 -0.00981 -2.02819 D21 1.05163 0.00042 0.01840 0.00869 0.02691 1.07854 D22 -0.93721 0.00025 0.00678 -0.01306 -0.00666 -0.94387 D23 2.13281 0.00062 0.01970 0.01097 0.03006 2.16287 D24 0.09954 0.00040 0.00979 0.02095 0.03102 0.13056 D25 -0.06243 -0.00049 -0.01050 -0.03455 -0.04468 -0.10711 D26 0.05193 0.00048 0.00877 0.02989 0.03830 0.09023 D27 -0.07974 -0.00037 -0.00624 -0.01110 -0.01756 -0.09730 D28 3.10656 -0.00026 0.01537 -0.00842 0.00680 3.11335 D29 -0.05582 0.00029 -0.01027 0.01590 0.00452 -0.05130 D30 0.02730 -0.00056 0.00496 -0.02922 -0.02485 0.00244 D31 -3.13508 -0.00002 -0.02069 -0.00490 -0.02713 3.12097 D32 -3.07444 -0.00031 -0.01772 -0.01514 -0.03224 -3.10669 D33 0.08557 -0.00057 -0.01258 -0.03088 -0.04311 0.04246 D34 -0.00984 0.00019 -0.00431 0.01136 0.00743 -0.00242 D35 -3.13302 -0.00007 0.00084 -0.00439 -0.00344 -3.13646 D36 -0.02692 0.00059 -0.00354 0.02672 0.02356 -0.00336 D37 -3.14143 -0.00006 0.00692 0.00460 0.01162 -3.12981 D38 3.13764 -0.00006 0.02521 -0.00037 0.02569 -3.11986 D39 0.02313 -0.00071 0.03568 -0.02249 0.01375 0.03688 D40 -0.05729 -0.00010 0.02496 -0.00322 0.02184 -0.03545 D41 3.06305 0.00053 -0.00078 0.02194 0.01970 3.08275 D42 0.00900 -0.00025 0.00139 -0.00633 -0.00483 0.00417 D43 -3.12041 -0.00056 0.00205 -0.02031 -0.01836 -3.13877 D44 3.12352 0.00036 -0.00906 0.01561 0.00699 3.13051 D45 -0.00589 0.00005 -0.00839 0.00163 -0.00654 -0.01243 D46 0.00730 -0.00016 -0.00066 -0.01057 -0.01144 -0.00414 D47 -3.13792 -0.00003 -0.00110 -0.00343 -0.00463 3.14064 D48 3.13662 0.00016 -0.00135 0.00354 0.00219 3.13881 D49 -0.00860 0.00029 -0.00179 0.01068 0.00900 0.00040 D50 -0.00727 0.00019 0.00218 0.00845 0.01058 0.00331 D51 3.11509 0.00045 -0.00319 0.02483 0.02191 3.13699 D52 3.13790 0.00006 0.00261 0.00140 0.00386 -3.14142 D53 -0.02293 0.00032 -0.00276 0.01778 0.01519 -0.00773 Item Value Threshold Converged? Maximum Force 0.006144 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.156440 0.001800 NO RMS Displacement 0.033171 0.001200 NO Predicted change in Energy=-1.084841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:00:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.054266 -0.335476 -0.050876 2 47 0 0.008814 -0.112779 2.758922 3 47 0 2.472884 -0.648523 1.368407 4 47 0 2.419900 -0.707134 4.322519 5 47 0 -0.084100 -0.767388 5.541175 6 47 0 -2.516973 -0.530677 4.188909 7 47 0 -2.408302 -0.430631 1.265655 8 7 0 0.300409 2.492724 2.585089 9 6 0 0.277486 2.897973 1.287453 10 6 0 0.380687 4.252791 0.926965 11 6 0 0.507413 5.215789 1.943226 12 6 0 0.532082 4.795690 3.283598 13 6 0 0.423438 3.418334 3.564655 14 1 0 0.586195 6.270036 1.689922 15 1 0 0.196861 2.095234 0.565708 16 1 0 0.347914 4.546186 -0.123464 17 1 0 0.629499 5.508108 4.097327 18 1 0 0.441910 3.046555 4.584931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.818977 0.000000 3 Ag 2.821715 2.879617 0.000000 4 Ag 4.986074 2.934524 2.955168 0.000000 5 Ag 5.610413 2.859734 4.895333 2.785456 0.000000 6 Ag 4.962374 2.932422 5.733044 4.941832 2.793480 7 Ag 2.794021 2.858903 4.887127 5.721224 4.878053 8 N 3.873966 2.627525 4.008415 4.213075 4.417536 9 C 3.506586 3.361849 4.171805 5.176713 5.626701 10 C 4.702650 4.748953 5.347433 6.347364 6.834410 11 C 5.915939 5.413649 6.211574 6.663307 7.006677 12 C 6.138069 4.964087 6.088853 5.909678 6.035244 13 C 5.224887 3.645528 5.055992 4.645396 4.656661 14 H 6.851724 6.497419 7.178400 7.679450 8.050266 15 H 2.511745 3.117831 3.654150 5.187369 5.747070 16 H 4.891025 5.488997 5.807425 7.187299 7.778743 17 H 7.189294 5.811277 6.982061 6.471899 6.478870 18 H 5.751444 3.674679 5.303252 4.251057 3.967020 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926984 0.000000 8 N 4.432926 4.198098 0.000000 9 C 5.289904 4.277094 1.359636 0.000000 10 C 6.474433 5.461465 2.419433 1.405750 0.000000 11 C 6.871090 6.390817 2.805338 2.419747 1.405778 12 C 6.203750 6.327115 2.417693 2.765998 2.423093 13 C 4.962902 5.302704 1.353306 2.340454 2.766867 14 H 7.881897 7.351595 3.892440 3.409999 2.166476 15 H 5.233343 3.695509 2.060733 1.082500 2.195302 16 H 7.251116 5.856200 3.399297 2.170772 1.091126 17 H 6.809963 7.246738 3.389351 3.851247 3.418907 18 H 4.659229 5.588570 2.079932 3.304916 3.852203 11 12 13 14 15 11 C 0.000000 12 C 1.404880 0.000000 13 C 2.422174 1.409932 0.000000 14 H 1.087110 2.171734 3.416624 0.000000 15 H 3.425180 3.846006 3.285667 4.341015 0.000000 16 H 2.178305 3.421146 3.857457 2.513326 2.550479 17 H 2.177270 1.085902 2.166416 2.525472 4.930235 18 H 3.418840 2.181988 1.086059 4.335058 4.137537 16 17 18 16 H 0.000000 17 H 4.338163 0.000000 18 H 4.942338 2.516384 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.503224 0.405437 -1.146477 2 47 0 -0.079206 0.024445 -0.082273 3 47 0 1.407364 -2.194761 -1.158114 4 47 0 -1.398536 -2.586204 -0.317450 5 47 0 -2.912358 -0.293560 0.141782 6 47 0 -1.905055 2.311681 0.101905 7 47 0 0.892299 2.642869 -0.693302 8 7 0 0.926977 -0.273057 2.326664 9 6 0 2.269901 -0.060602 2.321161 10 6 0 3.040588 -0.126779 3.494956 11 6 0 2.398105 -0.418095 4.710918 12 6 0 1.010629 -0.638507 4.715113 13 6 0 0.307010 -0.554687 3.496178 14 1 0 2.971991 -0.472180 5.632621 15 1 0 2.690918 0.138637 1.343995 16 1 0 4.115033 0.059727 3.458377 17 1 0 0.477567 -0.866961 5.633174 18 1 0 -0.765171 -0.721452 3.449915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1268963 0.1210973 0.0941406 Leave Link 202 at Wed Jul 16 12:00:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1932.2096267425 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:00:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19593. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:00:39 2008, MaxMem= 1009254400 cpu: 27.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:00:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9997.63206237697 Leave Link 401 at Wed Jul 16 12:01:12 2008, MaxMem= 1009254400 cpu: 43.1 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84635972401 DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84635972401 IErMin= 1 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 2.73D-03 BMatP= 2.73D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.035 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.25D-04 MaxDP=9.94D-03 OVMax= 9.58D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84676929521 Delta-E= -0.000409571202 Rises=F Damp=T DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84676929521 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 2.73D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.294D+01 0.394D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.290D+01 0.390D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.23D-04 MaxDP=8.57D-03 DE=-4.10D-04 OVMax= 4.57D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84798125145 Delta-E= -0.001211956237 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84798125145 IErMin= 3 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 4.72D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.205D+01 0.267D+01 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D+01 0.264D+01 0.385D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=3.56D-03 DE=-1.21D-03 OVMax= 3.55D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84810997173 Delta-E= -0.000128720284 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84810997173 IErMin= 4 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 4.72D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.869D+00 0.113D+01 0.217D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.866D+00 0.112D+01 0.216D+00 0.526D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=5.60D-04 DE=-1.29D-04 OVMax= 9.27D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84811475720 Delta-E= -0.000004785465 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84811475720 IErMin= 5 ErrMin= 4.98D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.243D+00 0.632D-01 0.271D+00 0.611D+00 Coeff: -0.188D+00 0.243D+00 0.632D-01 0.271D+00 0.611D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=1.54D-04 DE=-4.79D-06 OVMax= 7.18D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84811514861 Delta-E= -0.000000391417 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84811514861 IErMin= 6 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.214D-01 0.737D-02 0.973D-01 0.369D+00 0.532D+00 Coeff: 0.157D-01-0.214D-01 0.737D-02 0.973D-01 0.369D+00 0.532D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=8.89D-05 DE=-3.91D-07 OVMax= 5.89D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84811526052 Delta-E= -0.000000111902 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84811526052 IErMin= 7 ErrMin= 8.66D-06 ErrMax= 8.66D-06 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01-0.337D-01-0.200D-02 0.271D-01 0.137D+00 0.270D+00 Coeff-Com: 0.576D+00 Coeff: 0.256D-01-0.337D-01-0.200D-02 0.271D-01 0.137D+00 0.270D+00 Coeff: 0.576D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=6.23D-05 DE=-1.12D-07 OVMax= 5.11D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84811529454 Delta-E= -0.000000034027 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84811529454 IErMin= 8 ErrMin= 7.76D-06 ErrMax= 7.76D-06 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.161D-01-0.284D-02-0.454D-02 0.512D-02 0.472D-01 Coeff-Com: 0.349D+00 0.610D+00 Coeff: 0.123D-01-0.161D-01-0.284D-02-0.454D-02 0.512D-02 0.472D-01 Coeff: 0.349D+00 0.610D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=6.29D-05 DE=-3.40D-08 OVMax= 5.55D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84811532389 Delta-E= -0.000000029342 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84811532389 IErMin= 9 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 7.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.565D-02-0.282D-03-0.110D-01-0.475D-01-0.835D-01 Coeff-Com: -0.691D-01 0.278D+00 0.932D+00 Coeff: -0.425D-02 0.565D-02-0.282D-03-0.110D-01-0.475D-01-0.835D-01 Coeff: -0.691D-01 0.278D+00 0.932D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=9.16D-05 DE=-2.93D-08 OVMax= 8.11D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.84811535870 Delta-E= -0.000000034815 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84811535870 IErMin=10 ErrMin= 5.63D-06 ErrMax= 5.63D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.227D-01 0.317D-02-0.114D-02-0.357D-01-0.108D+00 Coeff-Com: -0.477D+00-0.507D+00 0.719D+00 0.140D+01 Coeff: -0.173D-01 0.227D-01 0.317D-02-0.114D-02-0.357D-01-0.108D+00 Coeff: -0.477D+00-0.507D+00 0.719D+00 0.140D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=1.86D-04 DE=-3.48D-08 OVMax= 1.67D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.84811540802 Delta-E= -0.000000049316 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84811540802 IErMin=11 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-02 0.920D-02 0.184D-02 0.529D-02 0.557D-02-0.174D-01 Coeff-Com: -0.225D+00-0.442D+00-0.155D+00 0.777D+00 0.105D+01 Coeff: -0.708D-02 0.920D-02 0.184D-02 0.529D-02 0.557D-02-0.174D-01 Coeff: -0.225D+00-0.442D+00-0.155D+00 0.777D+00 0.105D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.46D-04 DE=-4.93D-08 OVMax= 1.32D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.84811542597 Delta-E= -0.000000017953 Rises=F Damp=F DIIS: error= 9.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84811542597 IErMin=12 ErrMin= 9.65D-07 ErrMax= 9.65D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.327D-02-0.312D-03 0.166D-02 0.110D-01 0.214D-01 Coeff-Com: 0.654D-01 0.147D-01-0.220D+00-0.173D+00 0.307D+00 0.974D+00 Coeff: 0.249D-02-0.327D-02-0.312D-03 0.166D-02 0.110D-01 0.214D-01 Coeff: 0.654D-01 0.147D-01-0.220D+00-0.173D+00 0.307D+00 0.974D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=4.75D-05 DE=-1.80D-08 OVMax= 4.17D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.84811542784 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84811542784 IErMin=13 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.376D-02-0.575D-03-0.183D-03 0.480D-02 0.164D-01 Coeff-Com: 0.820D-01 0.101D+00-0.918D-01-0.255D+00-0.425D-01 0.516D+00 Coeff-Com: 0.670D+00 Coeff: 0.288D-02-0.376D-02-0.575D-03-0.183D-03 0.480D-02 0.164D-01 Coeff: 0.820D-01 0.101D+00-0.918D-01-0.255D+00-0.425D-01 0.516D+00 Coeff: 0.670D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=1.16D-05 DE=-1.87D-09 OVMax= 1.03D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.84811542807 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84811542807 IErMin=14 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.657D-03-0.157D-03-0.671D-03-0.175D-02-0.850D-04 Coeff-Com: 0.149D-01 0.443D-01 0.356D-01-0.593D-01-0.137D+00-0.104D+00 Coeff-Com: 0.316D+00 0.893D+00 Coeff: 0.508D-03-0.657D-03-0.157D-03-0.671D-03-0.175D-02-0.850D-04 Coeff: 0.149D-01 0.443D-01 0.356D-01-0.593D-01-0.137D+00-0.104D+00 Coeff: 0.316D+00 0.893D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=7.95D-06 DE=-2.29D-10 OVMax= 5.90D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.84811542811 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.84811542811 IErMin=15 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-03 0.107D-02 0.122D-03-0.439D-03-0.315D-02-0.692D-02 Coeff-Com: -0.218D-01-0.970D-02 0.637D-01 0.620D-01-0.853D-01-0.277D+00 Coeff-Com: -0.389D-01 0.618D+00 0.700D+00 Coeff: -0.816D-03 0.107D-02 0.122D-03-0.439D-03-0.315D-02-0.692D-02 Coeff: -0.218D-01-0.970D-02 0.637D-01 0.620D-01-0.853D-01-0.277D+00 Coeff: -0.389D-01 0.618D+00 0.700D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=3.09D-06 DE=-3.55D-11 OVMax= 2.31D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.84811542815 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.84811542815 IErMin=16 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03 0.826D-03 0.118D-03-0.411D-04-0.129D-02-0.404D-02 Coeff-Com: -0.171D-01-0.192D-01 0.252D-01 0.552D-01-0.589D-02-0.133D+00 Coeff-Com: -0.116D+00 0.870D-01 0.406D+00 0.723D+00 Coeff: -0.631D-03 0.826D-03 0.118D-03-0.411D-04-0.129D-02-0.404D-02 Coeff: -0.171D-01-0.192D-01 0.252D-01 0.552D-01-0.589D-02-0.133D+00 Coeff: -0.116D+00 0.870D-01 0.406D+00 0.723D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.06D-06 DE=-4.77D-11 OVMax= 7.11D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.84811542813 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1268.84811542815 IErMin=17 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 7.67D-13 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-04-0.113D-03-0.191D-05 0.195D-03 0.838D-03 0.133D-02 Coeff-Com: 0.149D-02-0.385D-02-0.162D-01-0.409D-02 0.345D-01 0.698D-01 Coeff-Com: -0.365D-01-0.260D+00-0.130D+00 0.395D+00 0.947D+00 Coeff: 0.844D-04-0.113D-03-0.191D-05 0.195D-03 0.838D-03 0.133D-02 Coeff: 0.149D-02-0.385D-02-0.162D-01-0.409D-02 0.345D-01 0.698D-01 Coeff: -0.365D-01-0.260D+00-0.130D+00 0.395D+00 0.947D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=6.88D-07 DE= 2.50D-11 OVMax= 4.99D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.84811542814 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1268.84811542815 IErMin=18 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 8.43D-14 BMatP= 7.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-04-0.130D-03-0.133D-04 0.726D-04 0.445D-03 0.954D-03 Coeff-Com: 0.244D-02 0.449D-03-0.895D-02-0.778D-02 0.139D-01 0.420D-01 Coeff-Com: -0.379D-02-0.105D+00-0.944D-01 0.614D-01 0.378D+00 0.721D+00 Coeff: 0.989D-04-0.130D-03-0.133D-04 0.726D-04 0.445D-03 0.954D-03 Coeff: 0.244D-02 0.449D-03-0.895D-02-0.778D-02 0.139D-01 0.420D-01 Coeff: -0.379D-02-0.105D+00-0.944D-01 0.614D-01 0.378D+00 0.721D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=2.41D-07 DE=-7.28D-12 OVMax= 1.91D-06 SCF Done: E(UB+HF-LYP) = -1268.84811543 A.U. after 18 cycles Convg = 0.6856D-08 -V/T = 3.0311 S**2 = 0.7571 KE= 6.246985965103D+02 PE=-6.634123309231D+03 EE= 2.808366970550D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 12:06:31 2008, MaxMem= 1009254400 cpu: 1221.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19593. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:06:54 2008, MaxMem= 1009254400 cpu: 49.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:07:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:08:32 2008, MaxMem= 1009254400 cpu: 302.4 (Enter /share/apps//g03/l716.exe) Dipole = 7.56725882D-01-1.24517773D-01 1.67340045D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000431890 -0.005232042 0.000759522 2 47 0.001243340 0.004311319 0.005274935 3 47 -0.001645187 -0.000371287 -0.000423972 4 47 -0.002417865 -0.000036695 -0.001196804 5 47 0.000426286 -0.000155699 -0.003083842 6 47 0.002035981 0.000025622 -0.000607768 7 47 0.000751320 -0.000251033 -0.000620344 8 7 -0.001669022 -0.005729988 -0.002252592 9 6 0.002787110 0.005233717 0.007806882 10 6 -0.001886762 -0.001390942 -0.006381347 11 6 0.000260271 0.002475077 -0.000618667 12 6 -0.000181493 -0.001523530 0.003097351 13 6 0.000481214 0.002334744 -0.000867757 14 1 0.000005371 -0.000025248 0.000552020 15 1 -0.001160555 0.002040496 -0.004504720 16 1 0.000757346 -0.001493037 0.003165267 17 1 0.000113160 -0.000082094 -0.000059116 18 1 -0.000332407 -0.000129381 -0.000039049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806882 RMS 0.002541147 Leave Link 716 at Wed Jul 16 12:08:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005207070 RMS 0.001071140 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.49D+00 RLast= 2.73D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00420 0.00784 0.00885 0.01040 0.01519 Eigenvalues --- 0.01729 0.01753 0.01991 0.02033 0.02147 Eigenvalues --- 0.02190 0.02225 0.02408 0.03140 0.06727 Eigenvalues --- 0.07033 0.07550 0.08019 0.08324 0.09697 Eigenvalues --- 0.10194 0.10805 0.12052 0.12474 0.13099 Eigenvalues --- 0.14403 0.14849 0.15769 0.15999 0.16004 Eigenvalues --- 0.16076 0.16507 0.18310 0.20560 0.22081 Eigenvalues --- 0.22315 0.23402 0.34517 0.34993 0.35119 Eigenvalues --- 0.35325 0.35618 0.39885 0.42459 0.44231 Eigenvalues --- 0.46112 0.48396 0.526351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.36298381D-03. Quartic linear search produced a step of 1.52581. Iteration 1 RMS(Cart)= 0.05533449 RMS(Int)= 0.01311545 Iteration 2 RMS(Cart)= 0.01604738 RMS(Int)= 0.00187454 Iteration 3 RMS(Cart)= 0.00011287 RMS(Int)= 0.00186984 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00186984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32709 0.00057 0.06732 0.00385 0.07297 5.40007 R2 5.33227 -0.00179 -0.04811 -0.03319 -0.08393 5.24834 R3 5.27993 -0.00122 -0.00547 -0.01798 -0.02595 5.25399 R4 4.74651 0.00454 0.26940 0.07867 0.34795 5.09446 R5 5.44169 0.00016 0.03107 -0.00336 0.03147 5.47316 R6 5.54545 -0.00133 -0.00737 -0.03124 -0.03673 5.50872 R7 5.40411 -0.00170 0.10228 -0.01964 0.08660 5.49071 R8 5.54147 -0.00111 0.00105 -0.02467 -0.02288 5.51859 R9 5.40254 0.00051 0.02211 0.00177 0.02580 5.42834 R10 4.96530 -0.00294 0.05604 -0.04492 0.01150 4.97681 R11 5.58446 -0.00094 -0.00029 -0.01971 -0.02313 5.56132 R12 5.26375 -0.00156 0.04003 -0.02243 0.01415 5.27790 R13 5.27891 -0.00125 0.03240 -0.02198 0.00850 5.28741 R14 5.53120 -0.00054 0.02308 -0.01017 0.01140 5.54260 R15 2.56934 -0.00121 -0.00743 -0.00016 -0.00656 2.56278 R16 2.55738 0.00092 -0.00359 0.00659 0.00314 2.56052 R17 2.65648 -0.00079 0.00718 -0.00093 0.00626 2.66274 R18 2.04563 0.00521 -0.00160 0.00921 0.00795 2.05358 R19 2.65653 0.00268 -0.01052 0.00471 -0.00595 2.65059 R20 2.06193 -0.00347 0.00051 -0.01004 -0.00953 2.05240 R21 2.65484 0.00215 0.01237 -0.00199 0.01024 2.66508 R22 2.05434 -0.00015 -0.00053 0.00019 -0.00033 2.05401 R23 2.66438 -0.00113 -0.00025 -0.00453 -0.00479 2.65959 R24 2.05206 -0.00009 0.00049 -0.00114 -0.00064 2.05141 R25 2.05235 0.00000 -0.00150 0.00137 -0.00013 2.05222 A1 1.24484 -0.00011 -0.00895 -0.00721 -0.01610 1.22873 A2 2.11143 0.00013 -0.00669 0.00335 -0.00326 2.10817 A3 1.50598 0.00071 0.02551 -0.00330 0.01984 1.52582 A4 1.53812 0.00009 0.00271 0.00129 0.00352 1.54163 A5 2.09653 -0.00061 -0.02536 -0.00836 -0.03581 2.06071 A6 2.08138 -0.00051 -0.01153 -0.00559 -0.01945 2.06193 A7 1.58140 0.00100 0.02153 0.01620 0.03548 1.61688 A8 2.04318 -0.00034 -0.01635 -0.00644 -0.02999 2.01320 A9 2.03819 -0.00100 -0.03907 -0.01212 -0.05240 1.98579 A10 1.62841 0.00126 0.05198 0.01680 0.06595 1.69436 A11 2.00314 -0.00007 -0.00426 0.00162 -0.00531 1.99783 A12 1.71622 0.00108 0.05244 0.00889 0.06041 1.77663 A13 2.04345 -0.00026 -0.01150 -0.00488 -0.02145 2.02200 A14 1.87021 0.00088 0.06270 0.01954 0.08044 1.95065 A15 1.84332 0.00039 0.01731 -0.00007 0.01533 1.85865 A16 1.74114 0.00055 0.00636 0.00312 0.00721 1.74835 A17 2.08247 0.00001 0.00899 -0.00038 0.00878 2.09125 A18 2.04193 -0.00005 0.01215 -0.00068 0.00774 2.04967 A19 2.17644 0.00009 -0.03412 -0.00119 -0.03454 2.14189 A20 2.04207 -0.00008 0.00949 -0.00060 0.00613 2.04820 A21 2.09958 -0.00014 0.00434 -0.00339 0.00037 2.09995 A22 1.93567 0.00203 0.01997 0.01396 0.03404 1.96970 A23 2.26585 -0.00088 -0.01832 -0.00827 -0.02799 2.23786 A24 2.08116 -0.00115 0.00078 -0.00571 -0.00571 2.07545 A25 2.13030 0.00186 -0.00167 0.00409 0.00237 2.13267 A26 2.00046 -0.00034 0.02209 0.00225 0.02518 2.02564 A27 2.15218 -0.00152 -0.02049 -0.00637 -0.02772 2.12447 A28 2.07310 -0.00081 0.00287 -0.00073 0.00214 2.07523 A29 2.09881 -0.00013 -0.01117 -0.00220 -0.01350 2.08531 A30 2.11118 0.00095 0.00864 0.00295 0.01145 2.12263 A31 2.07883 -0.00072 -0.00002 -0.00257 -0.00270 2.07613 A32 2.09718 0.00090 0.00175 0.00595 0.00768 2.10486 A33 2.10717 -0.00018 -0.00163 -0.00337 -0.00503 2.10214 A34 2.07254 -0.00034 -0.00641 0.00297 -0.00339 2.06915 A35 2.11805 0.00018 0.00591 -0.00304 0.00283 2.12088 A36 2.09259 0.00015 0.00051 0.00010 0.00057 2.09316 A37 2.13043 0.00116 0.00494 0.00193 0.00718 2.13761 A38 2.03465 -0.00075 -0.00634 0.00140 -0.00519 2.02946 A39 2.11808 -0.00041 0.00159 -0.00333 -0.00200 2.11607 A40 2.65844 -0.00257 -0.05191 -0.02322 -0.07536 2.58308 A41 4.16769 -0.00006 0.00917 -0.00350 0.00493 4.17262 A42 3.15926 0.00009 0.00684 0.00219 0.00458 3.16384 A43 3.14199 -0.00057 -0.02313 -0.00705 -0.03201 3.10998 A44 3.12669 -0.00058 -0.02524 -0.00640 -0.03054 3.09615 D1 -1.79135 -0.00175 -0.05763 -0.00808 -0.05863 -1.84998 D2 1.84473 0.00098 0.04483 0.01932 0.06057 1.90530 D3 -0.04597 0.00003 0.01402 0.01088 0.02615 -0.01982 D4 -0.14699 -0.00010 -0.01846 0.00375 -0.01361 -0.16060 D5 1.34657 0.00042 0.00116 0.00289 0.00279 1.34936 D6 -0.01520 0.00002 -0.00868 -0.00416 -0.01270 -0.02789 D7 0.13079 0.00011 0.00819 -0.00884 -0.00178 0.12901 D8 -1.34465 -0.00076 -0.02402 -0.00546 -0.02734 -1.37199 D9 0.08849 -0.00010 -0.04438 -0.01377 -0.05677 0.03172 D10 -0.97651 -0.00002 -0.03983 -0.01681 -0.05570 -1.03222 D11 1.13898 0.00004 -0.04900 -0.01331 -0.06063 1.07835 D12 0.07826 -0.00012 -0.01729 -0.02224 -0.04189 0.03638 D13 -3.09819 0.00000 0.03873 -0.02290 0.01316 -3.08503 D14 1.11379 -0.00054 -0.03809 -0.02876 -0.06882 1.04497 D15 -2.06266 -0.00042 0.01793 -0.02942 -0.01377 -2.07643 D16 2.18283 -0.00046 -0.03540 -0.02698 -0.06260 2.12022 D17 -0.99363 -0.00034 0.02062 -0.02765 -0.00755 -1.00118 D18 -3.08100 -0.00020 -0.02413 -0.02442 -0.04647 -3.12747 D19 0.02573 -0.00008 0.03188 -0.02509 0.00858 0.03431 D20 -2.02819 0.00002 -0.01496 -0.02170 -0.03681 -2.06501 D21 1.07854 0.00014 0.04106 -0.02237 0.01823 1.09677 D22 -0.94387 0.00012 -0.01016 -0.02059 -0.03206 -0.97592 D23 2.16287 0.00024 0.04586 -0.02125 0.02299 2.18586 D24 0.13056 0.00023 0.04733 0.02172 0.06983 0.20039 D25 -0.10711 -0.00042 -0.06817 -0.04563 -0.11226 -0.21937 D26 0.09023 0.00043 0.05845 0.04100 0.09790 0.18813 D27 -0.09730 -0.00025 -0.02679 -0.01185 -0.03924 -0.13653 D28 3.11335 -0.00003 0.01037 0.02240 0.03299 -3.13684 D29 -0.05130 0.00029 0.00690 0.02091 0.02577 -0.02553 D30 0.00244 -0.00013 -0.03792 0.02309 -0.01581 -0.01337 D31 3.12097 0.00018 -0.04140 0.02160 -0.02303 3.09794 D32 -3.10669 -0.00012 -0.04920 -0.00878 -0.05570 3.12080 D33 0.04246 -0.00024 -0.06578 -0.00882 -0.07306 -0.03060 D34 -0.00242 0.00007 0.01133 -0.00917 0.00288 0.00046 D35 -3.13646 -0.00006 -0.00525 -0.00921 -0.01449 3.13224 D36 -0.00336 0.00015 0.03595 -0.01872 0.01781 0.01445 D37 -3.12981 -0.00021 0.01773 -0.02029 -0.00259 -3.13239 D38 -3.11986 -0.00021 0.03920 -0.01723 0.02469 -3.09516 D39 0.03688 -0.00058 0.02097 -0.01880 0.00430 0.04118 D40 -0.03545 -0.00018 0.03332 -0.00501 0.02814 -0.00731 D41 3.08275 0.00019 0.03006 -0.00636 0.02140 3.10415 D42 0.00417 -0.00011 -0.00738 0.00037 -0.00674 -0.00257 D43 -3.13877 -0.00013 -0.02802 0.01181 -0.01652 3.12789 D44 3.13051 0.00024 0.01066 0.00190 0.01388 -3.13879 D45 -0.01243 0.00022 -0.00998 0.01334 0.00410 -0.00834 D46 -0.00414 0.00005 -0.01745 0.01262 -0.00528 -0.00942 D47 3.14064 -0.00002 -0.00706 -0.00179 -0.00896 3.13168 D48 3.13881 0.00007 0.00334 0.00110 0.00448 -3.13990 D49 0.00040 0.00000 0.01373 -0.01330 0.00081 0.00120 D50 0.00331 -0.00003 0.01614 -0.00859 0.00758 0.01090 D51 3.13699 0.00010 0.03343 -0.00852 0.02578 -3.12041 D52 -3.14142 0.00004 0.00589 0.00560 0.01120 -3.13022 D53 -0.00773 0.00017 0.02318 0.00566 0.02940 0.02167 Item Value Threshold Converged? Maximum Force 0.005207 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.265156 0.001800 NO RMS Displacement 0.060244 0.001200 NO Predicted change in Energy=-1.260503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:08:53 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.048362 -0.462877 -0.036208 2 47 0 0.021251 -0.075912 2.794932 3 47 0 2.432295 -0.780065 1.352915 4 47 0 2.425309 -0.758385 4.295753 5 47 0 -0.051432 -0.907702 5.577936 6 47 0 -2.477109 -0.560212 4.227373 7 47 0 -2.391547 -0.504377 1.296135 8 7 0 0.255423 2.536951 2.562492 9 6 0 0.273977 2.951358 1.271330 10 6 0 0.398074 4.310479 0.920834 11 6 0 0.523660 5.264909 1.940962 12 6 0 0.518492 4.833733 3.283721 13 6 0 0.375446 3.458837 3.548220 14 1 0 0.633817 6.319410 1.701552 15 1 0 0.216785 2.169974 0.518266 16 1 0 0.399355 4.594111 -0.127559 17 1 0 0.622100 5.535461 4.105480 18 1 0 0.346125 3.081117 4.565982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.857592 0.000000 3 Ag 2.777303 2.896270 0.000000 4 Ag 4.950059 2.915087 2.942926 0.000000 5 Ag 5.632623 2.905559 4.902652 2.792944 0.000000 6 Ag 4.956370 2.920315 5.693250 4.906899 2.797978 7 Ag 2.780290 2.872554 4.832047 5.680170 4.896185 8 N 3.974302 2.633613 4.147824 4.309506 4.588322 9 C 3.662999 3.398470 4.311440 5.247624 5.791813 10 C 4.880896 4.784836 5.498944 6.418188 7.008571 11 C 6.078046 5.431947 6.366350 6.741023 7.187451 12 C 6.268734 4.958909 6.237418 5.994326 6.209051 13 C 5.323058 3.631439 5.197912 4.748232 4.834112 14 H 7.025808 6.516967 7.332027 7.748194 8.229646 15 H 2.695870 3.203973 3.782573 5.265195 5.928262 16 H 5.069977 5.522049 5.933500 7.233215 7.938881 17 H 7.311827 5.793622 7.123152 6.549830 6.643503 18 H 5.816245 3.634418 5.439176 4.374678 4.134341 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.933018 0.000000 8 N 4.453199 4.226083 0.000000 9 C 5.351430 4.364372 1.356163 0.000000 10 C 6.551604 5.577245 2.420907 1.409062 0.000000 11 C 6.940053 6.496068 2.810696 2.421418 1.402630 12 C 6.241695 6.396424 2.421691 2.766377 2.423124 13 C 4.975045 5.332466 1.354969 2.334964 2.762058 14 H 7.961585 7.475377 3.897615 3.414432 2.168156 15 H 5.335584 3.815839 2.077263 1.086709 2.185563 16 H 7.335293 5.984197 3.389542 2.161306 1.086083 17 H 6.839385 7.311233 3.392098 3.851127 3.419465 18 H 4.620020 5.571581 2.078056 3.297996 3.847225 11 12 13 14 15 11 C 0.000000 12 C 1.410299 0.000000 13 C 2.422219 1.407395 0.000000 14 H 1.086933 2.173430 3.414647 0.000000 15 H 3.420067 3.851542 3.296507 4.334962 0.000000 16 H 2.178119 3.421761 3.847177 2.525328 2.515325 17 H 2.183581 1.085562 2.164196 2.528553 4.935472 18 H 3.419240 2.178433 1.085989 4.332929 4.151014 16 17 18 16 H 0.000000 17 H 4.342162 0.000000 18 H 4.931665 2.512376 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.462488 0.340586 -1.266984 2 47 0 -0.069302 0.015478 0.017606 3 47 0 1.338440 -2.198429 -1.209284 4 47 0 -1.414978 -2.558102 -0.234534 5 47 0 -2.959266 -0.260687 0.136403 6 47 0 -1.866426 2.314999 0.121469 7 47 0 0.910724 2.595407 -0.779313 8 7 0 1.029478 -0.183044 2.402808 9 6 0 2.377774 -0.039817 2.375223 10 6 0 3.164891 -0.116747 3.541407 11 6 0 2.534741 -0.366674 4.769340 12 6 0 1.134168 -0.529642 4.797280 13 6 0 0.420303 -0.423225 3.589045 14 1 0 3.116579 -0.444181 5.684152 15 1 0 2.822077 0.109298 1.394766 16 1 0 4.240786 0.013128 3.469585 17 1 0 0.604933 -0.733517 5.722908 18 1 0 -0.660907 -0.521638 3.563096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1256896 0.1181524 0.0947656 Leave Link 202 at Wed Jul 16 12:09:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1921.8438957973 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:09:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19491. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:09:33 2008, MaxMem= 1009254400 cpu: 25.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:09:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10004.9014025442 Leave Link 401 at Wed Jul 16 12:10:05 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84354685111 DIIS: error= 5.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84354685111 IErMin= 1 ErrMin= 5.09D-03 ErrMax= 5.09D-03 EMaxC= 1.00D-01 BMatC= 9.43D-03 BMatP= 9.43D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 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=8.91D-04 MaxDP=1.97D-02 OVMax= 2.37D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84504717712 Delta-E= -0.001500326011 Rises=F Damp=T DIIS: error= 4.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84504717712 IErMin= 2 ErrMin= 4.00D-03 ErrMax= 4.00D-03 EMaxC= 1.00D-01 BMatC= 5.54D-03 BMatP= 9.43D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: -0.305D+01 0.405D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.293D+01 0.393D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.17D-04 MaxDP=1.67D-02 DE=-1.50D-03 OVMax= 8.82D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84964535119 Delta-E= -0.004598174070 Rises=F Damp=F DIIS: error= 2.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84964535119 IErMin= 3 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 5.54D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: -0.209D+01 0.272D+01 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D+01 0.265D+01 0.389D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=6.15D-03 DE=-4.60D-03 OVMax= 6.47D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85001600221 Delta-E= -0.000370651020 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85001600221 IErMin= 4 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.792D+00 0.102D+01 0.208D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.789D+00 0.102D+01 0.207D+00 0.561D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=9.94D-04 DE=-3.71D-04 OVMax= 2.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85002846165 Delta-E= -0.000012459440 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85002846165 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.135D+00 0.173D+00 0.621D-01 0.333D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.716D-01 0.928D+00 Coeff: -0.135D+00 0.173D+00 0.620D-01 0.333D+00 0.567D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=3.08D-04 DE=-1.25D-05 OVMax= 2.24D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85003073011 Delta-E= -0.000002268454 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85003073011 IErMin= 6 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 5.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01-0.214D-01 0.131D-01 0.138D+00 0.325D+00 0.530D+00 Coeff: 0.156D-01-0.214D-01 0.131D-01 0.138D+00 0.325D+00 0.530D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=2.37D-04 DE=-2.27D-06 OVMax= 1.79D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85003129826 Delta-E= -0.000000568150 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85003129826 IErMin= 7 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.350D-01-0.668D-03 0.355D-01 0.105D+00 0.265D+00 Coeff-Com: 0.604D+00 Coeff: 0.267D-01-0.350D-01-0.668D-03 0.355D-01 0.105D+00 0.265D+00 Coeff: 0.604D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.96D-04 DE=-5.68D-07 OVMax= 1.82D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85003165031 Delta-E= -0.000000352047 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85003165031 IErMin= 8 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.142D-01-0.339D-02-0.128D-01-0.195D-01 0.484D-02 Coeff-Com: 0.322D+00 0.712D+00 Coeff: 0.110D-01-0.142D-01-0.339D-02-0.128D-01-0.195D-01 0.484D-02 Coeff: 0.322D+00 0.712D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=2.30D-04 DE=-3.52D-07 OVMax= 2.18D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85003201190 Delta-E= -0.000000361591 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85003201190 IErMin= 9 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.218D-01-0.579D-04-0.281D-01-0.876D-01-0.236D+00 Coeff-Com: -0.383D+00 0.421D+00 0.131D+01 Coeff: -0.166D-01 0.218D-01-0.579D-04-0.281D-01-0.876D-01-0.236D+00 Coeff: -0.383D+00 0.421D+00 0.131D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=4.93D-04 DE=-3.62D-07 OVMax= 4.64D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85003262070 Delta-E= -0.000000608807 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85003262070 IErMin=10 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.372D-01 0.448D-02-0.557D-02-0.512D-01-0.224D+00 Coeff-Com: -0.781D+00-0.487D+00 0.125D+01 0.129D+01 Coeff: -0.285D-01 0.372D-01 0.448D-02-0.557D-02-0.512D-01-0.224D+00 Coeff: -0.781D+00-0.487D+00 0.125D+01 0.129D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=7.95D-04 DE=-6.09D-07 OVMax= 7.64D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85003316891 Delta-E= -0.000000548205 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85003316891 IErMin=11 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-02 0.116D-01 0.207D-02 0.533D-02-0.153D-03-0.478D-01 Coeff-Com: -0.273D+00-0.359D+00 0.232D+00 0.622D+00 0.816D+00 Coeff: -0.896D-02 0.116D-01 0.207D-02 0.533D-02-0.153D-03-0.478D-01 Coeff: -0.273D+00-0.359D+00 0.232D+00 0.622D+00 0.816D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=2.86D-04 DE=-5.48D-07 OVMax= 2.77D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85003322831 Delta-E= -0.000000059400 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85003322831 IErMin=12 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 6.51D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.383D-02-0.240D-03 0.306D-02 0.114D-01 0.300D-01 Coeff-Com: 0.742D-01-0.152D-01-0.175D+00-0.709D-01 0.287D+00 0.857D+00 Coeff: 0.292D-02-0.383D-02-0.240D-03 0.306D-02 0.114D-01 0.300D-01 Coeff: 0.742D-01-0.152D-01-0.175D+00-0.709D-01 0.287D+00 0.857D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=6.12D-05 DE=-5.94D-08 OVMax= 5.38D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85003323154 Delta-E= -0.000000003234 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85003323154 IErMin=13 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 6.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-02-0.444D-02-0.546D-03 0.641D-03 0.619D-02 0.269D-01 Coeff-Com: 0.962D-01 0.623D-01-0.145D+00-0.163D+00-0.138D-02 0.476D+00 Coeff-Com: 0.643D+00 Coeff: 0.340D-02-0.444D-02-0.546D-03 0.641D-03 0.619D-02 0.269D-01 Coeff: 0.962D-01 0.623D-01-0.145D+00-0.163D+00-0.138D-02 0.476D+00 Coeff: 0.643D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=1.51D-05 DE=-3.23D-09 OVMax= 1.29D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85003323196 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85003323196 IErMin=14 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.633D-03-0.126D-03-0.545D-03-0.772D-03 0.199D-02 Coeff-Com: 0.152D-01 0.245D-01-0.974D-02-0.390D-01-0.709D-01-0.374D-01 Coeff-Com: 0.215D+00 0.902D+00 Coeff: 0.490D-03-0.633D-03-0.126D-03-0.545D-03-0.772D-03 0.199D-02 Coeff: 0.152D-01 0.245D-01-0.974D-02-0.390D-01-0.709D-01-0.374D-01 Coeff: 0.215D+00 0.902D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.19D-05 DE=-4.12D-10 OVMax= 8.99D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85003323207 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85003323207 IErMin=15 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03 0.689D-03 0.484D-04-0.551D-03-0.200D-02-0.541D-02 Coeff-Com: -0.138D-01 0.975D-03 0.309D-01 0.149D-01-0.511D-01-0.144D+00 Coeff-Com: -0.138D-01 0.583D+00 0.600D+00 Coeff: -0.525D-03 0.689D-03 0.484D-04-0.551D-03-0.200D-02-0.541D-02 Coeff: -0.138D-01 0.975D-03 0.309D-01 0.149D-01-0.511D-01-0.144D+00 Coeff: -0.138D-01 0.583D+00 0.600D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=2.33D-06 DE=-1.12D-10 OVMax= 1.31D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85003323210 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85003323210 IErMin=16 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03 0.568D-03 0.690D-04-0.613D-04-0.678D-03-0.358D-02 Coeff-Com: -0.121D-01-0.724D-02 0.185D-01 0.214D-01 0.203D-02-0.640D-01 Coeff-Com: -0.932D-01-0.796D-01 0.336D+00 0.882D+00 Coeff: -0.435D-03 0.568D-03 0.690D-04-0.613D-04-0.678D-03-0.358D-02 Coeff: -0.121D-01-0.724D-02 0.185D-01 0.214D-01 0.203D-02-0.640D-01 Coeff: -0.932D-01-0.796D-01 0.336D+00 0.882D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=1.75D-06 DE=-3.59D-11 OVMax= 4.87D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.85003323212 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85003323212 IErMin=17 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 8.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-05-0.957D-05 0.113D-04 0.177D-03 0.413D-03 0.449D-03 Coeff-Com: -0.557D-03-0.279D-02-0.287D-02 0.278D-02 0.180D-01 0.251D-01 Coeff-Com: -0.382D-01-0.278D+00-0.515D-01 0.508D+00 0.819D+00 Coeff: 0.613D-05-0.957D-05 0.113D-04 0.177D-03 0.413D-03 0.449D-03 Coeff: -0.557D-03-0.279D-02-0.287D-02 0.278D-02 0.180D-01 0.251D-01 Coeff: -0.382D-01-0.278D+00-0.515D-01 0.508D+00 0.819D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=1.17D-06 DE=-1.23D-11 OVMax= 7.64D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.85003323212 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85003323212 IErMin=18 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 3.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-04-0.104D-03-0.591D-05 0.910D-04 0.283D-03 0.847D-03 Coeff-Com: 0.184D-02-0.299D-03-0.458D-02-0.255D-02 0.732D-02 0.249D-01 Coeff-Com: 0.113D-02-0.900D-01-0.102D+00-0.142D-01 0.370D+00 0.807D+00 Coeff: 0.789D-04-0.104D-03-0.591D-05 0.910D-04 0.283D-03 0.847D-03 Coeff: 0.184D-02-0.299D-03-0.458D-02-0.255D-02 0.732D-02 0.249D-01 Coeff: 0.113D-02-0.900D-01-0.102D+00-0.142D-01 0.370D+00 0.807D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=6.74D-07 DE=-9.55D-12 OVMax= 6.27D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.85003323212 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1268.85003323212 IErMin=19 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 5.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.265D-04-0.172D-05 0.761D-05 0.405D-04 0.158D-03 Coeff-Com: 0.643D-03 0.132D-03-0.936D-03-0.112D-02 0.290D-03 0.611D-02 Coeff-Com: 0.497D-02 0.648D-02-0.346D-01-0.873D-01 0.250D-01 0.352D+00 Coeff-Com: 0.728D+00 Coeff: 0.202D-04-0.265D-04-0.172D-05 0.761D-05 0.405D-04 0.158D-03 Coeff: 0.643D-03 0.132D-03-0.936D-03-0.112D-02 0.290D-03 0.611D-02 Coeff: 0.497D-02 0.648D-02-0.346D-01-0.873D-01 0.250D-01 0.352D+00 Coeff: 0.728D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=2.31D-07 DE= 5.00D-12 OVMax= 9.16D-07 SCF Done: E(UB+HF-LYP) = -1268.85003323 A.U. after 19 cycles Convg = 0.4380D-08 -V/T = 3.0312 S**2 = 0.7570 KE= 6.246846994707D+02 PE=-6.613400383337D+03 EE= 2.798021754837D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:15:29 2008, MaxMem= 1009254400 cpu: 1246.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19491. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:15:52 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:16:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:17:28 2008, MaxMem= 1009254400 cpu: 299.2 (Enter /share/apps//g03/l716.exe) Dipole = 7.78495875D-01-1.37214732D-01 1.67951422D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000327310 -0.003085861 0.001451797 2 47 0.000814734 0.003946580 0.003945600 3 47 -0.000274292 -0.000027366 0.000553548 4 47 -0.002035887 -0.000092440 -0.000560735 5 47 0.000043274 0.001038702 -0.005252045 6 47 0.002288054 -0.000095620 -0.000330870 7 47 -0.000013641 -0.000026944 0.000087864 8 7 -0.000152436 -0.006921362 -0.001730751 9 6 0.002348105 0.005002119 0.001424436 10 6 -0.000635368 -0.005019218 -0.003711933 11 6 0.000964075 0.002734477 0.004194519 12 6 -0.000221628 -0.000742301 -0.001521862 13 6 -0.001421459 0.001061706 0.001499774 14 1 -0.000369690 0.000017131 -0.000003090 15 1 -0.001695080 0.001501320 -0.000229758 16 1 0.000324706 0.000612965 0.000230810 17 1 -0.000215351 0.000164540 -0.000115957 18 1 0.000579194 -0.000068429 0.000068653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006921362 RMS 0.002133861 Leave Link 716 at Wed Jul 16 12:17:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004352407 RMS 0.000859340 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.52D+00 RLast= 5.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00425 0.00674 0.00842 0.01121 0.01470 Eigenvalues --- 0.01737 0.01860 0.01995 0.02017 0.02147 Eigenvalues --- 0.02164 0.02231 0.02414 0.03237 0.06185 Eigenvalues --- 0.07009 0.07531 0.07892 0.08341 0.09750 Eigenvalues --- 0.10156 0.10817 0.12083 0.12516 0.13052 Eigenvalues --- 0.14507 0.15037 0.15865 0.16001 0.16012 Eigenvalues --- 0.16077 0.16516 0.18381 0.20720 0.22038 Eigenvalues --- 0.22147 0.23534 0.34300 0.34995 0.35127 Eigenvalues --- 0.35333 0.35692 0.39827 0.42870 0.44186 Eigenvalues --- 0.46186 0.48711 0.526991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.00868226D-03. Quartic linear search produced a step of 0.46545. Iteration 1 RMS(Cart)= 0.03911863 RMS(Int)= 0.00248163 Iteration 2 RMS(Cart)= 0.00288086 RMS(Int)= 0.00101854 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00101853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.40007 -0.00078 0.03397 -0.00133 0.03357 5.43364 R2 5.24834 -0.00044 -0.03906 -0.01544 -0.05588 5.19246 R3 5.25399 -0.00079 -0.01208 -0.01144 -0.02465 5.22934 R4 5.09446 0.00272 0.16195 0.06208 0.22402 5.31848 R5 5.47316 0.00010 0.01465 0.00032 0.01693 5.49009 R6 5.50872 -0.00073 -0.01710 -0.02104 -0.03733 5.47139 R7 5.49071 -0.00327 0.04031 -0.02950 0.01289 5.50360 R8 5.51859 -0.00084 -0.01065 -0.01976 -0.03026 5.48833 R9 5.42834 0.00058 0.01201 0.00562 0.01838 5.44672 R10 4.97681 -0.00435 0.00535 -0.05592 -0.05042 4.92639 R11 5.56132 -0.00107 -0.01077 -0.02132 -0.03366 5.52767 R12 5.27790 -0.00177 0.00659 -0.02231 -0.01755 5.26035 R13 5.28741 -0.00187 0.00396 -0.02338 -0.02028 5.26714 R14 5.54260 -0.00094 0.00531 -0.01381 -0.00912 5.53349 R15 2.56278 0.00039 -0.00306 0.00108 -0.00140 2.56137 R16 2.56052 0.00124 0.00146 0.00220 0.00371 2.56423 R17 2.66274 -0.00163 0.00291 -0.00222 0.00072 2.66346 R18 2.05358 0.00137 0.00370 -0.00104 0.00294 2.05652 R19 2.65059 0.00386 -0.00277 0.00321 0.00039 2.65098 R20 2.05240 -0.00006 -0.00444 0.00158 -0.00285 2.04955 R21 2.66508 -0.00120 0.00477 -0.00177 0.00292 2.66800 R22 2.05401 -0.00002 -0.00016 -0.00011 -0.00027 2.05374 R23 2.65959 -0.00033 -0.00223 -0.00089 -0.00315 2.65644 R24 2.05141 0.00000 -0.00030 0.00025 -0.00005 2.05136 R25 2.05222 0.00007 -0.00006 -0.00018 -0.00024 2.05198 A1 1.22873 -0.00017 -0.00750 -0.00826 -0.01577 1.21296 A2 2.10817 0.00039 -0.00152 0.00423 0.00296 2.11114 A3 1.52582 0.00016 0.00924 -0.00578 0.00217 1.52799 A4 1.54163 -0.00001 0.00164 -0.00060 0.00059 1.54222 A5 2.06071 -0.00023 -0.01667 -0.00635 -0.02407 2.03665 A6 2.06193 -0.00037 -0.00905 -0.00583 -0.01603 2.04590 A7 1.61688 0.00054 0.01651 0.01325 0.02816 1.64504 A8 2.01320 -0.00026 -0.01396 -0.00700 -0.02487 1.98833 A9 1.98579 -0.00021 -0.02439 -0.00583 -0.03043 1.95536 A10 1.69436 0.00054 0.03070 0.01150 0.04020 1.73455 A11 1.99783 0.00003 -0.00247 0.00102 -0.00276 1.99507 A12 1.77663 0.00038 0.02812 0.00577 0.03320 1.80983 A13 2.02200 -0.00027 -0.00999 -0.00532 -0.01803 2.00397 A14 1.95065 0.00029 0.03744 0.01055 0.04723 1.99788 A15 1.85865 0.00002 0.00713 -0.00066 0.00583 1.86448 A16 1.74835 0.00018 0.00335 0.00251 0.00473 1.75308 A17 2.09125 -0.00024 0.00409 -0.00193 0.00213 2.09338 A18 2.04967 -0.00036 0.00360 -0.00281 -0.00169 2.04797 A19 2.14189 0.00078 -0.01608 0.00348 -0.01254 2.12935 A20 2.04820 -0.00024 0.00285 -0.00143 -0.00046 2.04774 A21 2.09995 -0.00035 0.00017 -0.00469 -0.00502 2.09494 A22 1.96970 0.00196 0.01584 0.01474 0.03049 2.00019 A23 2.23786 -0.00146 -0.01303 -0.01202 -0.02549 2.21237 A24 2.07545 -0.00050 -0.00266 -0.00265 -0.00554 2.06991 A25 2.13267 0.00111 0.00110 0.00370 0.00473 2.13740 A26 2.02564 -0.00148 0.01172 -0.00346 0.00856 2.03420 A27 2.12447 0.00038 -0.01290 0.00044 -0.01292 2.11155 A28 2.07523 -0.00088 0.00099 -0.00175 -0.00068 2.07455 A29 2.08531 0.00114 -0.00628 0.00337 -0.00299 2.08232 A30 2.12263 -0.00026 0.00533 -0.00158 0.00367 2.12630 A31 2.07613 -0.00027 -0.00126 -0.00122 -0.00248 2.07365 A32 2.10486 0.00012 0.00357 0.00029 0.00385 2.10871 A33 2.10214 0.00015 -0.00234 0.00102 -0.00133 2.10081 A34 2.06915 0.00069 -0.00158 0.00290 0.00135 2.07050 A35 2.12088 -0.00054 0.00132 -0.00212 -0.00082 2.12005 A36 2.09316 -0.00015 0.00026 -0.00077 -0.00053 2.09263 A37 2.13761 -0.00014 0.00334 -0.00087 0.00261 2.14022 A38 2.02946 0.00009 -0.00242 -0.00002 -0.00254 2.02693 A39 2.11607 0.00005 -0.00093 0.00096 -0.00008 2.11599 A40 2.58308 -0.00085 -0.03508 -0.01550 -0.05082 2.53226 A41 4.17262 -0.00039 0.00230 -0.00464 -0.00280 4.16982 A42 3.16384 -0.00013 0.00213 -0.00038 -0.00085 3.16299 A43 3.10998 -0.00016 -0.01490 -0.00335 -0.01900 3.09098 A44 3.09615 -0.00009 -0.01422 -0.00271 -0.01628 3.07987 D1 -1.84998 -0.00062 -0.02729 -0.00460 -0.02782 -1.87780 D2 1.90530 0.00033 0.02819 0.01388 0.03977 1.94507 D3 -0.01982 0.00008 0.01217 0.00830 0.02079 0.00097 D4 -0.16060 0.00010 -0.00633 0.00650 0.00064 -0.15997 D5 1.34936 0.00015 0.00130 0.00199 0.00239 1.35175 D6 -0.02789 0.00001 -0.00591 -0.00237 -0.00826 -0.03615 D7 0.12901 -0.00009 -0.00083 -0.00945 -0.01076 0.11825 D8 -1.37199 -0.00024 -0.01273 -0.00205 -0.01344 -1.38542 D9 0.03172 0.00005 -0.02643 0.00505 -0.02033 0.01139 D10 -1.03222 -0.00004 -0.02593 0.00202 -0.02324 -1.05546 D11 1.07835 0.00035 -0.02822 0.00666 -0.02044 1.05790 D12 0.03638 -0.00021 -0.01950 -0.02380 -0.04469 -0.00832 D13 -3.08503 -0.00032 0.00613 -0.02827 -0.02359 -3.10862 D14 1.04497 -0.00019 -0.03203 -0.02568 -0.05868 0.98630 D15 -2.07643 -0.00029 -0.00641 -0.03015 -0.03757 -2.11401 D16 2.12022 -0.00024 -0.02914 -0.02587 -0.05512 2.06511 D17 -1.00118 -0.00035 -0.00352 -0.03035 -0.03401 -1.03520 D18 -3.12747 -0.00008 -0.02163 -0.02342 -0.04384 3.11188 D19 0.03431 -0.00019 0.00399 -0.02789 -0.02274 0.01157 D20 -2.06501 -0.00002 -0.01714 -0.02233 -0.03968 -2.10469 D21 1.09677 -0.00013 0.00849 -0.02680 -0.01858 1.07820 D22 -0.97592 -0.00015 -0.01492 -0.02316 -0.03884 -1.01476 D23 2.18586 -0.00026 0.01070 -0.02763 -0.01773 2.16812 D24 0.20039 -0.00006 0.03250 0.00937 0.04199 0.24238 D25 -0.21937 -0.00021 -0.05225 -0.02492 -0.07625 -0.29562 D26 0.18813 0.00024 0.04557 0.02235 0.06703 0.25515 D27 -0.13653 0.00001 -0.01826 -0.00396 -0.02233 -0.15886 D28 -3.13684 0.00004 0.01536 0.00401 0.01967 -3.11717 D29 -0.02553 0.00031 0.01200 0.02933 0.04067 0.01514 D30 -0.01337 0.00012 -0.00736 0.00788 0.00012 -0.01325 D31 3.09794 0.00039 -0.01072 0.03320 0.02112 3.11906 D32 3.12080 0.00016 -0.02592 0.00194 -0.02281 3.09799 D33 -0.03060 0.00030 -0.03401 0.01027 -0.02294 -0.05354 D34 0.00046 0.00003 0.00134 -0.00293 -0.00131 -0.00085 D35 3.13224 0.00017 -0.00674 0.00539 -0.00143 3.13081 D36 0.01445 -0.00016 0.00829 -0.00689 0.00161 0.01606 D37 -3.13239 -0.00006 -0.00120 0.00172 0.00042 -3.13198 D38 -3.09516 -0.00041 0.01149 -0.03357 -0.02068 -3.11585 D39 0.04118 -0.00031 0.00200 -0.02496 -0.02188 0.01930 D40 -0.00731 -0.00031 0.01310 -0.02671 -0.01321 -0.02052 D41 3.10415 -0.00002 0.00996 -0.00146 0.00778 3.11193 D42 -0.00257 0.00004 -0.00314 0.00089 -0.00211 -0.00468 D43 3.12789 0.00026 -0.00769 0.01062 0.00280 3.13069 D44 -3.13879 -0.00007 0.00646 -0.00793 -0.00086 -3.13966 D45 -0.00834 0.00015 0.00191 0.00179 0.00404 -0.00429 D46 -0.00942 0.00011 -0.00246 0.00373 0.00105 -0.00837 D47 3.13168 0.00010 -0.00417 0.00692 0.00269 3.13437 D48 -3.13990 -0.00011 0.00209 -0.00598 -0.00387 3.13942 D49 0.00120 -0.00012 0.00038 -0.00279 -0.00223 -0.00102 D50 0.01090 -0.00015 0.00353 -0.00285 0.00071 0.01160 D51 -3.12041 -0.00029 0.01200 -0.01158 0.00085 -3.11956 D52 -3.13022 -0.00014 0.00521 -0.00598 -0.00090 -3.13112 D53 0.02167 -0.00028 0.01369 -0.01471 -0.00076 0.02090 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.165891 0.001800 NO RMS Displacement 0.040356 0.001200 NO Predicted change in Energy=-6.797840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:17:50 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.024442 -0.550663 -0.015390 2 47 0 0.033065 -0.036726 2.813650 3 47 0 2.396791 -0.856534 1.336808 4 47 0 2.433480 -0.763645 4.260219 5 47 0 -0.011754 -0.957526 5.576272 6 47 0 -2.433764 -0.537511 4.262420 7 47 0 -2.391112 -0.529832 1.334545 8 7 0 0.236156 2.547840 2.540033 9 6 0 0.293771 2.976497 1.255473 10 6 0 0.433606 4.337702 0.917700 11 6 0 0.536070 5.284048 1.948176 12 6 0 0.489676 4.839425 3.287379 13 6 0 0.332119 3.464793 3.535647 14 1 0 0.655017 6.340776 1.723912 15 1 0 0.235296 2.211031 0.484135 16 1 0 0.465182 4.624761 -0.127720 17 1 0 0.571616 5.533413 4.118072 18 1 0 0.270726 3.078960 4.548789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.875357 0.000000 3 Ag 2.747733 2.905229 0.000000 4 Ag 4.912195 2.895335 2.925116 0.000000 5 Ag 5.606561 2.912380 4.876920 2.783658 0.000000 6 Ag 4.933823 2.904301 5.656434 4.872495 2.787248 7 Ag 2.767248 2.882280 4.799037 5.647204 4.882265 8 N 4.021907 2.606932 4.207833 4.330497 4.644114 9 C 3.758788 3.402264 4.372807 5.253144 5.851426 10 C 4.993414 4.784421 5.568647 6.418386 7.066830 11 C 6.177476 5.414121 6.445371 6.746874 7.240197 12 C 6.338594 4.920341 6.315517 6.009924 6.252608 13 C 5.369210 3.587666 5.269880 4.777072 4.882552 14 H 7.135455 6.499760 7.415180 7.750392 8.279521 15 H 2.814416 3.243447 3.848255 5.285785 6.002553 16 H 5.195371 5.528820 5.993376 7.222404 7.995306 17 H 7.375696 5.746129 7.204034 6.568081 6.678245 18 H 5.836655 3.574169 5.506822 4.418868 4.174774 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928195 0.000000 8 N 4.428823 4.222298 0.000000 9 C 5.369304 4.416921 1.355420 0.000000 10 C 6.570895 5.643198 2.423749 1.409441 0.000000 11 C 6.932979 6.538053 2.815507 2.421433 1.402837 12 C 6.197470 6.398548 2.423666 2.763607 2.422860 13 C 4.919019 5.312049 1.356930 2.332187 2.761506 14 H 7.955841 7.525673 3.902289 3.415890 2.170554 15 H 5.380873 3.890186 2.083305 1.088264 2.179457 16 H 7.370635 6.071776 3.388652 2.158559 1.084575 17 H 6.775637 7.299912 3.393580 3.848310 3.419233 18 H 4.524945 5.517256 2.078071 3.294990 3.846527 11 12 13 14 15 11 C 0.000000 12 C 1.411845 0.000000 13 C 2.423087 1.405729 0.000000 14 H 1.086791 2.173895 3.414369 0.000000 15 H 3.417209 3.851148 3.300457 4.332205 0.000000 16 H 2.179226 3.421926 3.844930 2.531656 2.500661 17 H 2.184467 1.085534 2.162352 2.528001 4.935264 18 H 3.419943 2.176771 1.085861 4.332095 4.156436 16 17 18 16 H 0.000000 17 H 4.343239 0.000000 18 H 4.929204 2.510058 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.433548 0.291452 -1.325815 2 47 0 -0.060024 0.010523 0.078055 3 47 0 1.304232 -2.210559 -1.204892 4 47 0 -1.411640 -2.538020 -0.168980 5 47 0 -2.961338 -0.241791 0.104004 6 47 0 -1.836171 2.308259 0.104079 7 47 0 0.924558 2.559432 -0.839115 8 7 0 1.055267 -0.107869 2.431393 9 6 0 2.408226 -0.027119 2.419363 10 6 0 3.181121 -0.102763 3.595558 11 6 0 2.528873 -0.287382 4.823744 12 6 0 1.120490 -0.385117 4.838266 13 6 0 0.425627 -0.283166 3.620545 14 1 0 3.094243 -0.360245 5.749034 15 1 0 2.879808 0.091705 1.445807 16 1 0 4.260627 -0.023157 3.527502 17 1 0 0.572314 -0.534786 5.763192 18 1 0 -0.658554 -0.332025 3.585063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1254133 0.1177020 0.0959667 Leave Link 202 at Wed Jul 16 12:18:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1922.6022816702 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:18:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:18:30 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:18:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10001.5388292035 Leave Link 401 at Wed Jul 16 12:19:02 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84498546366 DIIS: error= 6.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84498546366 IErMin= 1 ErrMin= 6.20D-03 ErrMax= 6.20D-03 EMaxC= 1.00D-01 BMatC= 8.75D-03 BMatP= 8.75D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.033 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.19D-04 MaxDP=1.83D-02 OVMax= 2.57D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84639121106 Delta-E= -0.001405747399 Rises=F Damp=T DIIS: error= 4.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84639121106 IErMin= 2 ErrMin= 4.87D-03 ErrMax= 4.87D-03 EMaxC= 1.00D-01 BMatC= 5.21D-03 BMatP= 8.75D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.87D-02 Coeff-Com: -0.326D+01 0.426D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.310D+01 0.410D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=1.57D-02 DE=-1.41D-03 OVMax= 5.53D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85094859771 Delta-E= -0.004557386652 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85094859771 IErMin= 3 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 5.21D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.211D+01 0.273D+01 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D+01 0.269D+01 0.389D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=3.66D-03 DE=-4.56D-03 OVMax= 4.05D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85109092903 Delta-E= -0.000142331322 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85109092903 IErMin= 4 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.703D+00 0.907D+00 0.202D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.700D+00 0.904D+00 0.201D+00 0.596D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=7.74D-04 DE=-1.42D-04 OVMax= 1.69D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85109574918 Delta-E= -0.000004820146 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85109574918 IErMin= 5 ErrMin= 8.18D-05 ErrMax= 8.18D-05 EMaxC= 1.00D-01 BMatC= 4.14D-06 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-01 0.973D-01 0.601D-01 0.370D+00 0.549D+00 Coeff: -0.765D-01 0.973D-01 0.601D-01 0.370D+00 0.549D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.45D-06 MaxDP=2.16D-04 DE=-4.82D-06 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85109712858 Delta-E= -0.000001379398 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85109712858 IErMin= 6 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 4.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01-0.269D-01 0.164D-01 0.156D+00 0.306D+00 0.528D+00 Coeff: 0.201D-01-0.269D-01 0.164D-01 0.156D+00 0.306D+00 0.528D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.51D-04 DE=-1.38D-06 OVMax= 1.04D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85109736162 Delta-E= -0.000000233045 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85109736162 IErMin= 7 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 5.25D-08 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.325D-01-0.828D-03 0.274D-01 0.805D-01 0.278D+00 Coeff-Com: 0.622D+00 Coeff: 0.250D-01-0.325D-01-0.828D-03 0.274D-01 0.805D-01 0.278D+00 Coeff: 0.622D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.31D-04 DE=-2.33D-07 OVMax= 1.18D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85109750438 Delta-E= -0.000000142756 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85109750438 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 5.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-02-0.110D-01-0.216D-02-0.566D-02-0.291D-02 0.437D-01 Coeff-Com: 0.284D+00 0.686D+00 Coeff: 0.850D-02-0.110D-01-0.216D-02-0.566D-02-0.291D-02 0.437D-01 Coeff: 0.284D+00 0.686D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=1.21D-04 DE=-1.43D-07 OVMax= 1.17D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85109762292 Delta-E= -0.000000118543 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85109762292 IErMin= 9 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.173D-01 0.198D-03-0.181D-01-0.561D-01-0.203D+00 Coeff-Com: -0.321D+00 0.526D+00 0.107D+01 Coeff: -0.133D-01 0.173D-01 0.198D-03-0.181D-01-0.561D-01-0.203D+00 Coeff: -0.321D+00 0.526D+00 0.107D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=2.40D-04 DE=-1.19D-07 OVMax= 2.33D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85109781820 Delta-E= -0.000000195281 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85109781820 IErMin=10 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.354D-01 0.414D-02-0.596D-02-0.512D-01-0.303D+00 Coeff-Com: -0.787D+00-0.414D+00 0.966D+00 0.158D+01 Coeff: -0.273D-01 0.354D-01 0.414D-02-0.596D-02-0.512D-01-0.303D+00 Coeff: -0.787D+00-0.414D+00 0.966D+00 0.158D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=5.42D-04 DE=-1.95D-07 OVMax= 5.23D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85109806296 Delta-E= -0.000000244756 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85109806296 IErMin=11 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 7.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-02 0.112D-01 0.172D-02 0.294D-02-0.746D-02-0.840D-01 Coeff-Com: -0.270D+00-0.338D+00 0.161D+00 0.691D+00 0.840D+00 Coeff: -0.864D-02 0.112D-01 0.172D-02 0.294D-02-0.746D-02-0.840D-01 Coeff: -0.270D+00-0.338D+00 0.161D+00 0.691D+00 0.840D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.85D-04 DE=-2.45D-07 OVMax= 1.76D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85109808574 Delta-E= -0.000000022780 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85109808574 IErMin=12 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.313D-02-0.202D-03 0.251D-02 0.801D-02 0.314D-01 Coeff-Com: 0.638D-01-0.349D-01-0.141D+00-0.722D-01 0.343D+00 0.800D+00 Coeff: 0.240D-02-0.313D-02-0.202D-03 0.251D-02 0.801D-02 0.314D-01 Coeff: 0.638D-01-0.349D-01-0.141D+00-0.722D-01 0.343D+00 0.800D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=3.42D-05 DE=-2.28D-08 OVMax= 3.19D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85109808675 Delta-E= -0.000000001011 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85109808675 IErMin=13 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.281D-02-0.293D-03 0.749D-03 0.469D-02 0.251D-01 Coeff-Com: 0.629D-01 0.223D-01-0.875D-01-0.113D+00 0.555D-01 0.381D+00 Coeff-Com: 0.649D+00 Coeff: 0.216D-02-0.281D-02-0.293D-03 0.749D-03 0.469D-02 0.251D-01 Coeff: 0.629D-01 0.223D-01-0.875D-01-0.113D+00 0.555D-01 0.381D+00 Coeff: 0.649D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=7.17D-06 DE=-1.01D-09 OVMax= 5.93D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85109808683 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85109808683 IErMin=14 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-04-0.121D-03-0.596D-04-0.506D-03-0.772D-03-0.809D-04 Coeff-Com: 0.478D-02 0.180D-01 0.111D-01-0.247D-01-0.859D-01-0.118D+00 Coeff-Com: 0.253D+00 0.943D+00 Coeff: 0.957D-04-0.121D-03-0.596D-04-0.506D-03-0.772D-03-0.809D-04 Coeff: 0.478D-02 0.180D-01 0.111D-01-0.247D-01-0.859D-01-0.118D+00 Coeff: 0.253D+00 0.943D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=7.24D-06 DE=-8.23D-11 OVMax= 5.60D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85109808685 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85109808685 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.338D-03 0.579D-05-0.417D-03-0.113D-02-0.369D-02 Coeff-Com: -0.639D-02 0.768D-02 0.203D-01 0.277D-02-0.606D-01-0.124D+00 Coeff-Com: 0.651D-01 0.524D+00 0.576D+00 Coeff: -0.258D-03 0.338D-03 0.579D-05-0.417D-03-0.113D-02-0.369D-02 Coeff: -0.639D-02 0.768D-02 0.203D-01 0.277D-02-0.606D-01-0.124D+00 Coeff: 0.651D-01 0.524D+00 0.576D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=8.46D-07 DE=-1.64D-11 OVMax= 5.67D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85109808687 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85109808687 IErMin=16 ErrMin= 7.89D-08 ErrMax= 7.89D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.250D-03 0.274D-04-0.407D-04-0.371D-03-0.224D-02 Coeff-Com: -0.565D-02-0.177D-02 0.762D-02 0.113D-01-0.667D-03-0.319D-01 Coeff-Com: -0.685D-01-0.659D-01 0.359D+00 0.799D+00 Coeff: -0.192D-03 0.250D-03 0.274D-04-0.407D-04-0.371D-03-0.224D-02 Coeff: -0.565D-02-0.177D-02 0.762D-02 0.113D-01-0.667D-03-0.319D-01 Coeff: -0.685D-01-0.659D-01 0.359D+00 0.799D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.11D-06 DE=-2.41D-11 OVMax= 7.51D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.85109808688 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85109808688 IErMin=17 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.412D-04 0.872D-05 0.153D-03 0.315D-03 0.610D-03 Coeff-Com: 0.255D-03-0.342D-02-0.573D-02 0.275D-02 0.230D-01 0.401D-01 Coeff-Com: -0.569D-01-0.254D+00-0.679D-01 0.400D+00 0.920D+00 Coeff: 0.309D-04-0.412D-04 0.872D-05 0.153D-03 0.315D-03 0.610D-03 Coeff: 0.255D-03-0.342D-02-0.573D-02 0.275D-02 0.230D-01 0.401D-01 Coeff: -0.569D-01-0.254D+00-0.679D-01 0.400D+00 0.920D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=7.96D-07 DE=-5.00D-12 OVMax= 6.40D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.85109808687 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.85109808688 IErMin=18 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 5.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-04-0.896D-04-0.187D-05 0.100D-03 0.280D-03 0.959D-03 Coeff-Com: 0.169D-02-0.169D-02-0.541D-02-0.152D-02 0.141D-01 0.334D-01 Coeff-Com: -0.144D-01-0.127D+00-0.145D+00-0.281D-01 0.563D+00 0.709D+00 Coeff: 0.684D-04-0.896D-04-0.187D-05 0.100D-03 0.280D-03 0.959D-03 Coeff: 0.169D-02-0.169D-02-0.541D-02-0.152D-02 0.141D-01 0.334D-01 Coeff: -0.144D-01-0.127D+00-0.145D+00-0.281D-01 0.563D+00 0.709D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=2.94D-07 DE= 1.09D-11 OVMax= 2.15D-06 SCF Done: E(UB+HF-LYP) = -1268.85109809 A.U. after 18 cycles Convg = 0.8156D-08 -V/T = 3.0312 S**2 = 0.7570 KE= 6.246768686067D+02 PE=-6.614886077283D+03 EE= 2.798755828920D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:24:11 2008, MaxMem= 1009254400 cpu: 1186.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19474. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:24:34 2008, MaxMem= 1009254400 cpu: 49.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:24:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:26:10 2008, MaxMem= 1009254400 cpu: 297.2 (Enter /share/apps//g03/l716.exe) Dipole = 7.71730870D-01-1.17513289D-01 1.72547312D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000864427 -0.001919231 0.000907538 2 47 0.000483682 0.003770023 0.002462294 3 47 0.001039887 -0.000014705 0.000974536 4 47 -0.000693551 -0.000235275 -0.000095843 5 47 -0.000331452 0.001418080 -0.004826425 6 47 0.001404567 -0.000222076 -0.000150953 7 47 -0.000782726 0.000053904 0.000389181 8 7 0.000361235 -0.005312810 -0.001103943 9 6 0.000540822 0.003567436 -0.001703023 10 6 -0.000122451 -0.004808138 -0.001620768 11 6 0.000611534 0.001842814 0.004944382 12 6 -0.000182822 0.000364641 -0.002691019 13 6 -0.001185505 -0.000676227 0.001842491 14 1 -0.000195256 0.000013456 -0.000251116 15 1 -0.000715006 0.000873603 0.001480943 16 1 0.000243332 0.001126874 -0.000618698 17 1 -0.000226422 0.000154636 -0.000110165 18 1 0.000614558 0.000002994 0.000170589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312810 RMS 0.001797529 Leave Link 716 at Wed Jul 16 12:26:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004539856 RMS 0.000814258 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.57D+00 RLast= 3.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00393 0.00593 0.00862 0.01149 0.01492 Eigenvalues --- 0.01756 0.01962 0.01984 0.02003 0.02131 Eigenvalues --- 0.02147 0.02235 0.02413 0.03207 0.04468 Eigenvalues --- 0.07013 0.07502 0.07761 0.08404 0.09774 Eigenvalues --- 0.10148 0.10634 0.11955 0.12566 0.13024 Eigenvalues --- 0.14587 0.15171 0.15716 0.16001 0.16025 Eigenvalues --- 0.16067 0.16458 0.18290 0.20671 0.21769 Eigenvalues --- 0.22095 0.23903 0.34411 0.34995 0.35126 Eigenvalues --- 0.35334 0.35650 0.39783 0.42864 0.44390 Eigenvalues --- 0.46142 0.48198 0.522101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.52594322D-04. Quartic linear search produced a step of 0.97504. Iteration 1 RMS(Cart)= 0.04515106 RMS(Int)= 0.00350927 Iteration 2 RMS(Cart)= 0.00435434 RMS(Int)= 0.00086032 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00086026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.43364 -0.00109 0.03273 -0.01276 0.02089 5.45453 R2 5.19246 0.00068 -0.05448 0.01083 -0.04476 5.14770 R3 5.22934 -0.00014 -0.02403 -0.00442 -0.02919 5.20015 R4 5.31848 0.00175 0.21843 0.01961 0.23803 5.55650 R5 5.49009 0.00033 0.01651 -0.00039 0.01752 5.50760 R6 5.47139 0.00012 -0.03639 -0.00738 -0.04321 5.42818 R7 5.50360 -0.00330 0.01257 -0.05413 -0.03988 5.46372 R8 5.48833 -0.00026 -0.02951 -0.01263 -0.04211 5.44622 R9 5.44672 0.00074 0.01792 0.01003 0.02821 5.47493 R10 4.92639 -0.00454 -0.04916 -0.08272 -0.13174 4.79464 R11 5.52767 -0.00090 -0.03282 -0.02226 -0.05624 5.47143 R12 5.26035 -0.00110 -0.01711 -0.02571 -0.04428 5.21608 R13 5.26714 -0.00149 -0.01977 -0.02707 -0.04743 5.21970 R14 5.53349 -0.00091 -0.00889 -0.02044 -0.02974 5.50375 R15 2.56137 0.00072 -0.00137 0.00216 0.00128 2.56265 R16 2.56423 0.00065 0.00361 0.00074 0.00436 2.56859 R17 2.66346 -0.00148 0.00070 -0.00299 -0.00227 2.66119 R18 2.05652 -0.00014 0.00287 -0.00141 0.00174 2.05826 R19 2.65098 0.00333 0.00038 0.00437 0.00474 2.65572 R20 2.04955 0.00090 -0.00278 0.00180 -0.00098 2.04857 R21 2.66800 -0.00217 0.00285 -0.00405 -0.00123 2.66677 R22 2.05374 0.00004 -0.00026 -0.00001 -0.00027 2.05347 R23 2.65644 0.00028 -0.00307 0.00065 -0.00244 2.65400 R24 2.05136 0.00000 -0.00005 0.00020 0.00015 2.05152 R25 2.05198 0.00012 -0.00024 0.00007 -0.00017 2.05181 A1 1.21296 -0.00031 -0.01538 -0.00940 -0.02486 1.18810 A2 2.11114 0.00045 0.00289 0.00641 0.00974 2.12088 A3 1.52799 -0.00011 0.00211 -0.00895 -0.00778 1.52020 A4 1.54222 -0.00012 0.00057 -0.00496 -0.00485 1.53737 A5 2.03665 -0.00005 -0.02347 -0.00163 -0.02609 2.01055 A6 2.04590 -0.00027 -0.01563 -0.00584 -0.02251 2.02340 A7 1.64504 0.00044 0.02746 0.01246 0.03831 1.68335 A8 1.98833 -0.00020 -0.02425 -0.00338 -0.03063 1.95770 A9 1.95536 0.00024 -0.02967 0.00460 -0.02502 1.93034 A10 1.73455 0.00027 0.03919 0.00285 0.04016 1.77472 A11 1.99507 0.00014 -0.00269 0.00196 -0.00170 1.99338 A12 1.80983 -0.00002 0.03237 -0.00208 0.02959 1.83942 A13 2.00397 -0.00023 -0.01758 -0.00373 -0.02343 1.98054 A14 1.99788 -0.00009 0.04605 -0.00271 0.04302 2.04090 A15 1.86448 -0.00016 0.00568 -0.00220 0.00346 1.86793 A16 1.75308 0.00011 0.00462 0.00411 0.00797 1.76105 A17 2.09338 -0.00029 0.00208 -0.00433 -0.00255 2.09083 A18 2.04797 -0.00049 -0.00165 -0.00532 -0.00913 2.03884 A19 2.12935 0.00101 -0.01223 0.01378 0.00139 2.13075 A20 2.04774 -0.00028 -0.00045 -0.00276 -0.00493 2.04281 A21 2.09494 -0.00037 -0.00489 -0.00619 -0.01176 2.08317 A22 2.00019 0.00157 0.02973 0.01323 0.04287 2.04307 A23 2.21237 -0.00198 -0.02485 -0.01508 -0.04003 2.17234 A24 2.06991 0.00041 -0.00540 0.00212 -0.00337 2.06655 A25 2.13740 0.00002 0.00462 -0.00116 0.00330 2.14070 A26 2.03420 -0.00154 0.00834 -0.00888 -0.00036 2.03384 A27 2.11155 0.00152 -0.01259 0.01000 -0.00292 2.10864 A28 2.07455 -0.00051 -0.00067 -0.00031 -0.00092 2.07363 A29 2.08232 0.00122 -0.00292 0.00468 0.00173 2.08405 A30 2.12630 -0.00071 0.00358 -0.00437 -0.00083 2.12547 A31 2.07365 0.00013 -0.00242 0.00058 -0.00183 2.07181 A32 2.10871 -0.00031 0.00376 -0.00210 0.00164 2.11035 A33 2.10081 0.00019 -0.00130 0.00152 0.00021 2.10102 A34 2.07050 0.00058 0.00131 0.00140 0.00272 2.07322 A35 2.12005 -0.00046 -0.00080 -0.00107 -0.00188 2.11817 A36 2.09263 -0.00012 -0.00051 -0.00033 -0.00084 2.09179 A37 2.14022 -0.00063 0.00255 -0.00236 0.00023 2.14046 A38 2.02693 0.00044 -0.00247 0.00146 -0.00103 2.02589 A39 2.11599 0.00018 -0.00008 0.00094 0.00083 2.11682 A40 2.53226 -0.00016 -0.04955 -0.00739 -0.05732 2.47494 A41 4.16982 -0.00046 -0.00273 -0.00729 -0.01064 4.15919 A42 3.16299 -0.00017 -0.00083 -0.00186 -0.00491 3.15809 A43 3.09098 0.00012 -0.01852 0.00341 -0.01538 3.07560 A44 3.07987 0.00016 -0.01588 0.00314 -0.01211 3.06775 D1 -1.87780 -0.00016 -0.02712 -0.00337 -0.02691 -1.90471 D2 1.94507 0.00005 0.03877 0.00378 0.04024 1.98530 D3 0.00097 0.00005 0.02027 0.00073 0.02093 0.02190 D4 -0.15997 0.00016 0.00062 0.01518 0.01599 -0.14397 D5 1.35175 -0.00009 0.00233 0.00348 0.00471 1.35646 D6 -0.03615 -0.00001 -0.00805 0.00185 -0.00630 -0.04245 D7 0.11825 -0.00017 -0.01049 -0.01305 -0.02369 0.09456 D8 -1.38542 0.00007 -0.01310 0.00084 -0.01086 -1.39629 D9 0.01139 0.00000 -0.01983 -0.00224 -0.02074 -0.00936 D10 -1.05546 -0.00014 -0.02266 -0.00470 -0.02660 -1.08206 D11 1.05790 0.00032 -0.01993 0.00260 -0.01596 1.04194 D12 -0.00832 -0.00013 -0.04358 -0.00089 -0.04579 -0.05411 D13 -3.10862 -0.00026 -0.02300 -0.00862 -0.03286 -3.14148 D14 0.98630 0.00015 -0.05721 0.00450 -0.05329 0.93301 D15 -2.11401 0.00002 -0.03664 -0.00324 -0.04036 -2.15436 D16 2.06511 -0.00005 -0.05374 0.00092 -0.05291 2.01220 D17 -1.03520 -0.00018 -0.03317 -0.00682 -0.03998 -1.07518 D18 3.11188 0.00004 -0.04275 0.00098 -0.04088 3.07099 D19 0.01157 -0.00009 -0.02217 -0.00676 -0.02796 -0.01638 D20 -2.10469 0.00003 -0.03869 0.00109 -0.03790 -2.14259 D21 1.07820 -0.00010 -0.01811 -0.00665 -0.02497 1.05322 D22 -1.01476 -0.00021 -0.03787 -0.00223 -0.04080 -1.05555 D23 2.16812 -0.00034 -0.01729 -0.00997 -0.02787 2.14026 D24 0.24238 -0.00022 0.04094 -0.01038 0.03001 0.27239 D25 -0.29562 -0.00006 -0.07435 -0.00123 -0.07490 -0.37052 D26 0.25515 0.00009 0.06535 0.00361 0.06838 0.32353 D27 -0.15886 0.00016 -0.02177 0.00527 -0.01611 -0.17497 D28 -3.11717 0.00015 0.01918 0.00501 0.02469 -3.09247 D29 0.01514 0.00013 0.03966 -0.00018 0.03930 0.05444 D30 -0.01325 0.00021 0.00012 0.01160 0.01155 -0.00170 D31 3.11906 0.00019 0.02059 0.00641 0.02616 -3.13796 D32 3.09799 0.00019 -0.02224 0.01018 -0.01131 3.08668 D33 -0.05354 0.00032 -0.02236 0.01433 -0.00751 -0.06105 D34 -0.00085 0.00003 -0.00127 0.00195 0.00083 -0.00002 D35 3.13081 0.00016 -0.00139 0.00610 0.00462 3.13543 D36 0.01606 -0.00026 0.00157 -0.01418 -0.01257 0.00349 D37 -3.13198 -0.00013 0.00041 -0.01467 -0.01447 3.13674 D38 -3.11585 -0.00023 -0.02017 -0.00867 -0.02781 3.13953 D39 0.01930 -0.00009 -0.02133 -0.00915 -0.02970 -0.01040 D40 -0.02052 -0.00008 -0.01288 0.00217 -0.00955 -0.03008 D41 3.11193 -0.00010 0.00759 -0.00300 0.00480 3.11674 D42 -0.00468 0.00007 -0.00205 0.00313 0.00119 -0.00348 D43 3.13069 0.00021 0.00273 0.00322 0.00591 3.13659 D44 -3.13966 -0.00007 -0.00084 0.00360 0.00312 -3.13653 D45 -0.00429 0.00007 0.00394 0.00369 0.00784 0.00355 D46 -0.00837 0.00014 0.00102 0.00939 0.01027 0.00189 D47 3.13437 0.00007 0.00262 0.00408 0.00665 3.14102 D48 3.13942 0.00000 -0.00377 0.00931 0.00557 -3.13819 D49 -0.00102 -0.00007 -0.00217 0.00400 0.00196 0.00093 D50 0.01160 -0.00021 0.00069 -0.01242 -0.01171 -0.00011 D51 -3.11956 -0.00035 0.00083 -0.01678 -0.01570 -3.13525 D52 -3.13112 -0.00014 -0.00088 -0.00720 -0.00816 -3.13928 D53 0.02090 -0.00028 -0.00074 -0.01156 -0.01214 0.00877 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.194600 0.001800 NO RMS Displacement 0.047636 0.001200 NO Predicted change in Energy=-8.881559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:26:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.010163 -0.653641 0.020782 2 47 0 0.048632 0.028703 2.824765 3 47 0 2.364005 -0.919027 1.329722 4 47 0 2.443777 -0.728936 4.217727 5 47 0 0.034393 -0.945424 5.546961 6 47 0 -2.380489 -0.468111 4.293974 7 47 0 -2.398761 -0.540383 1.382469 8 7 0 0.222132 2.539507 2.503472 9 6 0 0.314073 2.993447 1.228917 10 6 0 0.473538 4.357610 0.917846 11 6 0 0.544696 5.288045 1.968665 12 6 0 0.449246 4.819599 3.296413 13 6 0 0.289166 3.441967 3.517669 14 1 0 0.672112 6.348345 1.767829 15 1 0 0.253179 2.244724 0.440230 16 1 0 0.545878 4.661956 -0.120095 17 1 0 0.499410 5.500235 4.140675 18 1 0 0.205557 3.038193 4.522096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.886412 0.000000 3 Ag 2.724046 2.914498 0.000000 4 Ag 4.862288 2.872469 2.895354 0.000000 5 Ag 5.534056 2.891276 4.817977 2.760228 0.000000 6 Ag 4.890096 2.882018 5.612516 4.831913 2.762147 7 Ag 2.751803 2.897208 4.778085 5.614661 4.840175 8 N 4.051407 2.537216 4.234001 4.307795 4.630639 9 C 3.855641 3.377409 4.418126 5.227309 5.851361 10 C 5.113836 4.749349 5.620178 6.375265 7.052923 11 C 6.277400 5.351604 6.499683 6.698422 7.205606 12 C 6.395089 4.830696 6.361289 5.967680 6.202625 13 C 5.393684 3.491181 5.301919 4.746458 4.840675 14 H 7.248826 6.437679 7.474566 7.696018 8.239392 15 H 2.940374 3.261686 3.905906 5.283072 6.025247 16 H 5.346457 5.512394 6.046067 7.174987 7.988733 17 H 7.423165 5.645572 7.251559 6.526031 6.613653 18 H 5.825634 3.458697 5.523563 4.392440 4.116898 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.912459 0.000000 8 N 4.361800 4.196600 0.000000 9 C 5.351413 4.457690 1.356098 0.000000 10 C 6.544563 5.697045 2.425472 1.408239 0.000000 11 C 6.862733 6.555772 2.818605 2.421899 1.405345 12 C 6.079671 6.364254 2.424697 2.761818 2.423140 13 C 4.797752 5.257675 1.359237 2.332419 2.762513 14 H 7.884406 7.552042 3.905240 3.416718 2.173690 15 H 5.398798 3.959472 2.084425 1.089184 2.177375 16 H 7.373278 6.163841 3.390089 2.158122 1.084057 17 H 6.628611 7.245424 3.394589 3.846644 3.419487 18 H 4.362780 5.426412 2.079377 3.295270 3.847505 11 12 13 14 15 11 C 0.000000 12 C 1.411194 0.000000 13 C 2.423369 1.404439 0.000000 14 H 1.086648 2.173316 3.414033 0.000000 15 H 3.418026 3.850481 3.302320 4.333328 0.000000 16 H 2.180574 3.421508 3.845465 2.534580 2.498530 17 H 2.182820 1.085616 2.160742 2.525770 4.934803 18 H 3.420067 2.176025 1.085770 4.331369 4.158544 16 17 18 16 H 0.000000 17 H 4.342699 0.000000 18 H 4.929742 2.508681 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.418193 0.230673 -1.343129 2 47 0 -0.048152 0.007026 0.139605 3 47 0 1.282874 -2.238481 -1.156686 4 47 0 -1.406262 -2.510889 -0.118699 5 47 0 -2.928400 -0.212158 0.014675 6 47 0 -1.787458 2.303138 0.046270 7 47 0 0.963540 2.521163 -0.884801 8 7 0 1.008419 -0.031270 2.446043 9 6 0 2.363149 -0.013724 2.504365 10 6 0 3.072451 -0.089987 3.718536 11 6 0 2.350041 -0.192604 4.919614 12 6 0 0.940099 -0.211011 4.863104 13 6 0 0.312360 -0.128474 3.609477 14 1 0 2.862618 -0.258194 5.875526 15 1 0 2.889969 0.068504 1.554617 16 1 0 4.156316 -0.076093 3.703595 17 1 0 0.339503 -0.289464 5.764043 18 1 0 -0.769649 -0.133244 3.519303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1254453 0.1189739 0.0980218 Leave Link 202 at Wed Jul 16 12:26:44 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1931.2013065789 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:26:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19514. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:27:12 2008, MaxMem= 1009254400 cpu: 26.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:27:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9990.09077700999 Leave Link 401 at Wed Jul 16 12:27:44 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83952228016 DIIS: error= 7.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83952228016 IErMin= 1 ErrMin= 7.06D-03 ErrMax= 7.06D-03 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.100 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=8.25D-04 MaxDP=1.98D-02 OVMax= 2.98D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84250133908 Delta-E= -0.002979058922 Rises=F Damp=T DIIS: error= 5.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84250133908 IErMin= 2 ErrMin= 5.55D-03 ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.55D-02 Coeff-Com: -0.323D+01 0.423D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.305D+01 0.405D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.77D-04 MaxDP=1.67D-02 DE=-2.98D-03 OVMax= 5.99D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85212098211 Delta-E= -0.009619643030 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85212098211 IErMin= 3 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 1.28D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: -0.196D+01 0.255D+01 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D+01 0.251D+01 0.423D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.77D-05 MaxDP=3.76D-03 DE=-9.62D-03 OVMax= 4.89D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85232501100 Delta-E= -0.000204028886 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85232501100 IErMin= 4 ErrMin= 4.44D-04 ErrMax= 4.44D-04 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 7.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.786D+00 0.102D+01 0.232D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.782D+00 0.101D+01 0.231D+00 0.537D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.22D-03 DE=-2.04D-04 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85233387161 Delta-E= -0.000008860609 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85233387161 IErMin= 5 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 3.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.530D-01 0.674D-01 0.542D-01 0.346D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.529D-01 0.673D-01 0.541D-01 0.346D+00 0.585D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=3.75D-04 DE=-8.86D-06 OVMax= 9.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85233598361 Delta-E= -0.000002111999 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85233598361 IErMin= 6 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 8.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01-0.288D-01 0.148D-01 0.157D+00 0.341D+00 0.495D+00 Coeff: 0.217D-01-0.288D-01 0.148D-01 0.157D+00 0.341D+00 0.495D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=1.05D-04 DE=-2.11D-06 OVMax= 5.86D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85233625569 Delta-E= -0.000000272077 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85233625569 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01-0.301D-01-0.166D-02 0.266D-01 0.861D-01 0.272D+00 Coeff-Com: 0.624D+00 Coeff: 0.230D-01-0.301D-01-0.166D-02 0.266D-01 0.861D-01 0.272D+00 Coeff: 0.624D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=9.04D-05 DE=-2.72D-07 OVMax= 7.16D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85233632215 Delta-E= -0.000000066459 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85233632215 IErMin= 8 ErrMin= 9.97D-06 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 7.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-02-0.124D-01-0.198D-02-0.233D-03 0.105D-01 0.930D-01 Coeff-Com: 0.316D+00 0.586D+00 Coeff: 0.956D-02-0.124D-01-0.198D-02-0.233D-03 0.105D-01 0.930D-01 Coeff: 0.316D+00 0.586D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=6.73D-05 DE=-6.65D-08 OVMax= 5.87D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85233636071 Delta-E= -0.000000038562 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85233636071 IErMin= 9 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.621D-03-0.703D-03-0.562D-02-0.121D-01-0.930D-02 Coeff-Com: 0.367D-01 0.361D+00 0.630D+00 Coeff: 0.495D-03-0.621D-03-0.703D-03-0.562D-02-0.121D-01-0.930D-02 Coeff: 0.367D-01 0.361D+00 0.630D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=7.01D-05 DE=-3.86D-08 OVMax= 6.43D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85233639680 Delta-E= -0.000000036089 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85233639680 IErMin=10 ErrMin= 7.91D-06 ErrMax= 7.91D-06 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.166D-01 0.236D-02-0.302D-02-0.230D-01-0.146D+00 Coeff-Com: -0.395D+00-0.389D+00 0.396D+00 0.155D+01 Coeff: -0.127D-01 0.166D-01 0.236D-02-0.302D-02-0.230D-01-0.146D+00 Coeff: -0.395D+00-0.389D+00 0.396D+00 0.155D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=2.05D-04 DE=-3.61D-08 OVMax= 1.92D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85233647683 Delta-E= -0.000000080034 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85233647683 IErMin=11 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 3.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.945D-02 0.174D-02 0.275D-02-0.439D-02-0.744D-01 Coeff-Com: -0.244D+00-0.476D+00-0.210D+00 0.688D+00 0.132D+01 Coeff: -0.727D-02 0.945D-02 0.174D-02 0.275D-02-0.439D-02-0.744D-01 Coeff: -0.244D+00-0.476D+00-0.210D+00 0.688D+00 0.132D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=2.28D-04 DE=-8.00D-08 OVMax= 2.12D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85233652098 Delta-E= -0.000000044151 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85233652098 IErMin=12 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-03-0.105D-02 0.816D-04 0.257D-02 0.542D-02 0.126D-01 Coeff-Com: 0.120D-01-0.822D-01-0.224D+00-0.206D+00 0.647D+00 0.833D+00 Coeff: 0.799D-03-0.105D-02 0.816D-04 0.257D-02 0.542D-02 0.126D-01 Coeff: 0.120D-01-0.822D-01-0.224D+00-0.206D+00 0.647D+00 0.833D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=7.91D-05 DE=-4.42D-08 OVMax= 7.62D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85233652564 Delta-E= -0.000000004656 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85233652564 IErMin=13 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.178D-02-0.210D-03 0.647D-03 0.315D-02 0.158D-01 Coeff-Com: 0.411D-01 0.359D-01-0.746D-01-0.182D+00 0.857D-01 0.385D+00 Coeff-Com: 0.690D+00 Coeff: 0.136D-02-0.178D-02-0.210D-03 0.647D-03 0.315D-02 0.158D-01 Coeff: 0.411D-01 0.359D-01-0.746D-01-0.182D+00 0.857D-01 0.385D+00 Coeff: 0.690D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=1.28D-05 DE=-4.66D-09 OVMax= 1.20D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85233652585 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85233652585 IErMin=14 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.468D-03-0.993D-04-0.275D-03-0.348D-05 0.328D-02 Coeff-Com: 0.131D-01 0.309D-01 0.258D-01-0.356D-01-0.108D+00-0.427D-01 Coeff-Com: 0.271D+00 0.842D+00 Coeff: 0.361D-03-0.468D-03-0.993D-04-0.275D-03-0.348D-05 0.328D-02 Coeff: 0.131D-01 0.309D-01 0.258D-01-0.356D-01-0.108D+00-0.427D-01 Coeff: 0.271D+00 0.842D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=6.95D-06 DE=-2.13D-10 OVMax= 6.39D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85233652589 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85233652589 IErMin=15 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.139D-03-0.134D-04-0.358D-03-0.842D-03-0.171D-02 Coeff-Com: -0.163D-02 0.120D-01 0.368D-01 0.197D-01-0.923D-01-0.119D+00 Coeff-Com: 0.115D-01 0.544D+00 0.592D+00 Coeff: -0.106D-03 0.139D-03-0.134D-04-0.358D-03-0.842D-03-0.171D-02 Coeff: -0.163D-02 0.120D-01 0.368D-01 0.197D-01-0.923D-01-0.119D+00 Coeff: 0.115D-01 0.544D+00 0.592D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.54D-06 DE=-4.37D-11 OVMax= 1.34D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85233652589 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.85233652589 IErMin=16 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-04 0.116D-03 0.901D-05-0.979D-04-0.317D-03-0.115D-02 Coeff-Com: -0.242D-02 0.725D-03 0.102D-01 0.137D-01-0.207D-01-0.393D-01 Coeff-Com: -0.361D-01 0.995D-01 0.213D+00 0.763D+00 Coeff: -0.884D-04 0.116D-03 0.901D-05-0.979D-04-0.317D-03-0.115D-02 Coeff: -0.242D-02 0.725D-03 0.102D-01 0.137D-01-0.207D-01-0.393D-01 Coeff: -0.361D-01 0.995D-01 0.213D+00 0.763D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=6.15D-07 DE= 1.36D-12 OVMax= 3.57D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.85233652590 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85233652590 IErMin=17 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.197D-04 0.685D-05 0.392D-04 0.556D-04-0.136D-03 Coeff-Com: -0.681D-03-0.238D-02-0.416D-02 0.154D-02 0.118D-01 0.115D-01 Coeff-Com: -0.184D-01-0.922D-01-0.417D-01 0.392D+00 0.743D+00 Coeff: -0.153D-04 0.197D-04 0.685D-05 0.392D-04 0.556D-04-0.136D-03 Coeff: -0.681D-03-0.238D-02-0.416D-02 0.154D-02 0.118D-01 0.115D-01 Coeff: -0.184D-01-0.922D-01-0.417D-01 0.392D+00 0.743D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=2.00D-07 DE=-4.09D-12 OVMax= 6.66D-07 SCF Done: E(UB+HF-LYP) = -1268.85233653 A.U. after 17 cycles Convg = 0.4158D-08 -V/T = 3.0312 S**2 = 0.7569 KE= 6.246684002339D+02 PE=-6.632015535872D+03 EE= 2.807293492533D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 12:32:39 2008, MaxMem= 1009254400 cpu: 1131.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19514. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:33:02 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:33:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:34:38 2008, MaxMem= 1009254400 cpu: 298.6 (Enter /share/apps//g03/l716.exe) Dipole = 7.21533437D-01-9.12269091D-02 1.82762912D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001142272 -0.001377072 -0.000167160 2 47 0.000079160 0.003446487 0.000109254 3 47 0.002218528 -0.000079535 0.000769579 4 47 0.001680924 -0.000373293 0.000536939 5 47 -0.000560673 0.001074883 -0.002494240 6 47 -0.000697648 -0.000271841 0.000108383 7 47 -0.001563910 0.000107899 0.000416259 8 7 0.000481540 -0.002176530 0.000110347 9 6 -0.000557920 0.001009412 -0.003110539 10 6 0.000307530 -0.002566094 0.000553590 11 6 0.000001396 0.000116776 0.003222096 12 6 0.000289985 0.001302569 -0.002235529 13 6 -0.000892503 -0.002489603 0.001201054 14 1 -0.000060310 0.000015404 -0.000395058 15 1 0.000309100 0.001018843 0.002220268 16 1 -0.000142844 0.001081898 -0.000903065 17 1 -0.000100148 0.000040513 -0.000070011 18 1 0.000350064 0.000119284 0.000127833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446487 RMS 0.001303673 Leave Link 716 at Wed Jul 16 12:34:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003711003 RMS 0.000680756 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.39D+00 RLast= 3.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00390 0.00572 0.00893 0.01131 0.01534 Eigenvalues --- 0.01764 0.01959 0.02000 0.02080 0.02102 Eigenvalues --- 0.02147 0.02236 0.02414 0.02941 0.03664 Eigenvalues --- 0.07016 0.07467 0.07712 0.08448 0.09790 Eigenvalues --- 0.10188 0.10411 0.11891 0.12711 0.13002 Eigenvalues --- 0.14682 0.15160 0.15690 0.16001 0.16025 Eigenvalues --- 0.16067 0.16412 0.18077 0.20783 0.21845 Eigenvalues --- 0.22112 0.23872 0.34590 0.34992 0.35122 Eigenvalues --- 0.35328 0.35552 0.39783 0.42720 0.44508 Eigenvalues --- 0.46016 0.47656 0.523611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.33295442D-04. Quartic linear search produced a step of 0.71679. Iteration 1 RMS(Cart)= 0.04025012 RMS(Int)= 0.00115641 Iteration 2 RMS(Cart)= 0.00087405 RMS(Int)= 0.00051248 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00051248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.45453 -0.00091 0.01497 -0.00946 0.00632 5.46085 R2 5.14770 0.00163 -0.03208 0.02793 -0.00481 5.14289 R3 5.20015 0.00061 -0.02092 0.00594 -0.01541 5.18474 R4 5.55650 0.00123 0.17062 0.00811 0.17861 5.73511 R5 5.50760 0.00067 0.01256 0.00556 0.01873 5.52633 R6 5.42818 0.00137 -0.03097 0.01804 -0.01255 5.41563 R7 5.46372 -0.00225 -0.02859 -0.03674 -0.06434 5.39938 R8 5.44622 0.00082 -0.03018 0.00882 -0.02128 5.42494 R9 5.47493 0.00095 0.02022 0.01534 0.03554 5.51047 R10 4.79464 -0.00371 -0.09443 -0.06252 -0.15675 4.63789 R11 5.47143 -0.00028 -0.04031 -0.00797 -0.04895 5.42248 R12 5.21608 0.00034 -0.03174 -0.00624 -0.03877 5.17730 R13 5.21970 -0.00021 -0.03400 -0.00728 -0.04163 5.17808 R14 5.50375 -0.00058 -0.02132 -0.01350 -0.03511 5.46864 R15 2.56265 0.00055 0.00092 0.00164 0.00291 2.56557 R16 2.56859 -0.00055 0.00313 -0.00173 0.00141 2.56999 R17 2.66119 -0.00086 -0.00163 -0.00233 -0.00394 2.65724 R18 2.05826 -0.00120 0.00125 -0.00340 -0.00204 2.05622 R19 2.65572 0.00132 0.00340 0.00162 0.00500 2.66072 R20 2.04857 0.00116 -0.00070 0.00227 0.00157 2.05014 R21 2.66677 -0.00183 -0.00088 -0.00348 -0.00439 2.66239 R22 2.05347 0.00008 -0.00019 0.00016 -0.00004 2.05343 R23 2.65400 0.00082 -0.00175 0.00200 0.00025 2.65425 R24 2.05152 -0.00003 0.00011 -0.00005 0.00006 2.05157 R25 2.05181 0.00005 -0.00012 -0.00014 -0.00026 2.05155 A1 1.18810 -0.00046 -0.01782 -0.00778 -0.02570 1.16240 A2 2.12088 0.00041 0.00699 0.00585 0.01313 2.13401 A3 1.52020 -0.00034 -0.00558 -0.00594 -0.01194 1.50827 A4 1.53737 -0.00021 -0.00348 -0.00778 -0.01138 1.52600 A5 2.01055 0.00008 -0.01870 0.00031 -0.01922 1.99133 A6 2.02340 -0.00019 -0.01613 -0.00571 -0.02263 2.00077 A7 1.68335 0.00045 0.02746 0.00958 0.03620 1.71955 A8 1.95770 -0.00009 -0.02195 -0.00003 -0.02339 1.93431 A9 1.93034 0.00053 -0.01793 0.00868 -0.00930 1.92104 A10 1.77472 0.00009 0.02879 -0.00179 0.02606 1.80077 A11 1.99338 0.00028 -0.00122 0.00152 -0.00030 1.99308 A12 1.83942 -0.00039 0.02121 -0.00355 0.01726 1.85667 A13 1.98054 -0.00016 -0.01679 -0.00214 -0.02000 1.96054 A14 2.04090 -0.00045 0.03084 -0.00827 0.02250 2.06339 A15 1.86793 -0.00028 0.00248 -0.00070 0.00192 1.86985 A16 1.76105 0.00015 0.00571 0.00452 0.00985 1.77090 A17 2.09083 -0.00020 -0.00183 -0.00332 -0.00558 2.08525 A18 2.03884 -0.00058 -0.00654 -0.00493 -0.01245 2.02640 A19 2.13075 0.00100 0.00100 0.01538 0.01650 2.14725 A20 2.04281 -0.00031 -0.00354 -0.00234 -0.00674 2.03606 A21 2.08317 -0.00024 -0.00843 -0.00384 -0.01289 2.07028 A22 2.04307 0.00079 0.03073 0.00807 0.03899 2.08206 A23 2.17234 -0.00192 -0.02869 -0.01245 -0.04129 2.13105 A24 2.06655 0.00113 -0.00241 0.00466 0.00216 2.06870 A25 2.14070 -0.00079 0.00237 -0.00324 -0.00096 2.13974 A26 2.03384 -0.00091 -0.00026 -0.00636 -0.00640 2.02744 A27 2.10864 0.00170 -0.00209 0.00961 0.00731 2.11594 A28 2.07363 -0.00012 -0.00066 -0.00011 -0.00073 2.07290 A29 2.08405 0.00084 0.00124 0.00426 0.00548 2.08953 A30 2.12547 -0.00072 -0.00059 -0.00411 -0.00473 2.12074 A31 2.07181 0.00046 -0.00131 0.00201 0.00070 2.07251 A32 2.11035 -0.00062 0.00118 -0.00376 -0.00259 2.10776 A33 2.10102 0.00016 0.00015 0.00175 0.00189 2.10291 A34 2.07322 0.00015 0.00195 -0.00006 0.00190 2.07512 A35 2.11817 -0.00014 -0.00135 0.00002 -0.00134 2.11684 A36 2.09179 -0.00001 -0.00060 0.00005 -0.00056 2.09123 A37 2.14046 -0.00084 0.00017 -0.00327 -0.00307 2.13739 A38 2.02589 0.00061 -0.00074 0.00274 0.00196 2.02785 A39 2.11682 0.00022 0.00059 0.00057 0.00112 2.11794 A40 2.47494 0.00013 -0.04109 -0.00276 -0.04412 2.43082 A41 4.15919 -0.00045 -0.00763 -0.00691 -0.01522 4.14397 A42 3.15809 -0.00014 -0.00352 -0.00186 -0.00660 3.15149 A43 3.07560 0.00033 -0.01103 0.00547 -0.00549 3.07011 A44 3.06775 0.00034 -0.00868 0.00512 -0.00307 3.06468 D1 -1.90471 0.00019 -0.01929 -0.00729 -0.02435 -1.92906 D2 1.98530 -0.00012 0.02884 -0.00323 0.02402 2.00932 D3 0.02190 0.00001 0.01500 -0.00606 0.00897 0.03087 D4 -0.14397 0.00021 0.01146 0.01830 0.02985 -0.11412 D5 1.35646 -0.00028 0.00338 0.00492 0.00747 1.36393 D6 -0.04245 -0.00003 -0.00451 0.00413 -0.00050 -0.04295 D7 0.09456 -0.00024 -0.01698 -0.01338 -0.03035 0.06421 D8 -1.39629 0.00032 -0.00779 -0.00110 -0.00783 -1.40412 D9 -0.00936 -0.00003 -0.01487 0.00470 -0.00929 -0.01864 D10 -1.08206 -0.00020 -0.01907 0.00399 -0.01468 -1.09674 D11 1.04194 0.00026 -0.01144 0.01091 0.00054 1.04248 D12 -0.05411 -0.00001 -0.03282 0.01390 -0.01976 -0.07387 D13 -3.14148 -0.00012 -0.02356 0.00746 -0.01686 3.12484 D14 0.93301 0.00043 -0.03820 0.02182 -0.01654 0.91647 D15 -2.15436 0.00032 -0.02893 0.01538 -0.01364 -2.16800 D16 2.01220 0.00013 -0.03793 0.01683 -0.02108 1.99111 D17 -1.07518 0.00002 -0.02866 0.01039 -0.01818 -1.09336 D18 3.07099 0.00013 -0.02931 0.01577 -0.01316 3.05783 D19 -0.01638 0.00003 -0.02004 0.00932 -0.01026 -0.02664 D20 -2.14259 0.00010 -0.02717 0.01635 -0.01105 -2.15364 D21 1.05322 -0.00001 -0.01790 0.00991 -0.00815 1.04508 D22 -1.05555 -0.00021 -0.02924 0.01171 -0.01801 -1.07356 D23 2.14026 -0.00032 -0.01997 0.00527 -0.01511 2.12515 D24 0.27239 -0.00033 0.02151 -0.02233 -0.00141 0.27098 D25 -0.37052 0.00007 -0.05369 0.01697 -0.03647 -0.40699 D26 0.32353 -0.00004 0.04901 -0.01182 0.03700 0.36053 D27 -0.17497 0.00029 -0.01155 0.01168 0.00065 -0.17432 D28 -3.09247 0.00006 0.01770 -0.00973 0.00825 -3.08422 D29 0.05444 -0.00004 0.02817 -0.01302 0.01491 0.06935 D30 -0.00170 0.00007 0.00828 -0.00425 0.00399 0.00230 D31 -3.13796 -0.00004 0.01875 -0.00755 0.01065 -3.12731 D32 3.08668 0.00006 -0.00811 0.00545 -0.00233 3.08435 D33 -0.06105 0.00021 -0.00538 0.01274 0.00759 -0.05346 D34 -0.00002 -0.00004 0.00059 -0.00116 -0.00052 -0.00054 D35 3.13543 0.00011 0.00331 0.00613 0.00940 -3.13835 D36 0.00349 -0.00007 -0.00901 0.00477 -0.00426 -0.00077 D37 3.13674 0.00010 -0.01037 0.00965 -0.00083 3.13592 D38 3.13953 0.00003 -0.01993 0.00816 -0.01129 3.12824 D39 -0.01040 0.00020 -0.02129 0.01304 -0.00786 -0.01825 D40 -0.03008 0.00008 -0.00685 0.00559 -0.00045 -0.03052 D41 3.11674 -0.00001 0.00344 0.00240 0.00614 3.12288 D42 -0.00348 0.00004 0.00086 0.00009 0.00101 -0.00247 D43 3.13659 0.00010 0.00423 0.00097 0.00519 -3.14140 D44 -3.13653 -0.00014 0.00224 -0.00496 -0.00254 -3.13907 D45 0.00355 -0.00009 0.00562 -0.00407 0.00164 0.00519 D46 0.00189 -0.00001 0.00736 -0.00510 0.00221 0.00410 D47 3.14102 0.00001 0.00477 0.00060 0.00535 -3.13682 D48 -3.13819 -0.00007 0.00400 -0.00597 -0.00195 -3.14015 D49 0.00093 -0.00004 0.00140 -0.00027 0.00118 0.00212 D50 -0.00011 0.00001 -0.00840 0.00584 -0.00256 -0.00267 D51 -3.13525 -0.00014 -0.01125 -0.00183 -0.01298 3.13495 D52 -3.13928 -0.00002 -0.00585 0.00023 -0.00565 3.13826 D53 0.00877 -0.00017 -0.00870 -0.00744 -0.01607 -0.00731 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.159722 0.001800 NO RMS Displacement 0.040576 0.001200 NO Predicted change in Energy=-6.526343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:35:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.029687 -0.738162 0.057583 2 47 0 0.061029 0.096282 2.822752 3 47 0 2.358866 -0.947123 1.345108 4 47 0 2.452222 -0.676768 4.200269 5 47 0 0.053718 -0.876851 5.509146 6 47 0 -2.354348 -0.384880 4.297768 7 47 0 -2.409242 -0.536558 1.408390 8 7 0 0.220154 2.519328 2.466451 9 6 0 0.324394 2.999180 1.200724 10 6 0 0.487230 4.367428 0.920284 11 6 0 0.543670 5.277078 1.993497 12 6 0 0.431798 4.782135 3.307819 13 6 0 0.273133 3.400045 3.501382 14 1 0 0.668574 6.341473 1.813986 15 1 0 0.263325 2.262862 0.401923 16 1 0 0.570921 4.699222 -0.109223 17 1 0 0.465459 5.447004 4.165400 18 1 0 0.189166 2.975115 4.496862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.889755 0.000000 3 Ag 2.721502 2.924410 0.000000 4 Ag 4.829647 2.865826 2.869451 0.000000 5 Ag 5.453965 2.857228 4.760027 2.739711 0.000000 6 Ag 4.848508 2.870756 5.590054 4.816412 2.740119 7 Ag 2.743648 2.916016 4.786170 5.607859 4.795641 8 N 4.059101 2.454266 4.224663 4.266530 4.562864 9 C 3.924267 3.335739 4.442210 5.199761 5.801671 10 C 5.203701 4.695074 5.650482 6.329566 6.981980 11 C 6.345046 5.268895 6.515828 6.630286 7.104272 12 C 6.422669 4.725461 6.355330 5.888820 6.083824 13 C 5.392236 3.379405 5.281824 4.675176 4.729810 14 H 7.327602 6.355245 7.496704 7.624399 8.132433 15 H 3.034892 3.255059 3.947770 5.278269 5.998788 16 H 5.472997 5.481197 6.098609 7.142288 7.932601 17 H 7.441478 5.531410 7.240434 6.438091 6.478142 18 H 5.791677 3.332678 5.479516 4.306464 3.985060 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.893877 0.000000 8 N 4.291411 4.167932 0.000000 9 C 5.312175 4.474074 1.357641 0.000000 10 C 6.485861 5.716369 2.424342 1.406152 0.000000 11 C 6.765053 6.546786 2.816653 2.421857 1.407990 12 C 5.953205 6.322012 2.423426 2.762302 2.423918 13 C 4.675847 5.203133 1.359982 2.335882 2.764730 14 H 7.781456 7.546176 3.903279 3.415476 2.174499 15 H 5.388911 3.999043 2.080844 1.088107 2.178997 16 H 7.336679 6.212722 3.392502 2.160296 1.084885 17 H 6.479174 7.188047 3.393801 3.847212 3.420049 18 H 4.218846 5.349975 2.081171 3.298999 3.849583 11 12 13 14 15 11 C 0.000000 12 C 1.408874 0.000000 13 C 2.422841 1.404569 0.000000 14 H 1.086629 2.172357 3.414041 0.000000 15 H 3.420117 3.849591 3.301504 4.335115 0.000000 16 H 2.180847 3.420878 3.848767 2.530861 2.508333 17 H 2.179943 1.085646 2.160544 2.523981 4.933901 18 H 3.419290 2.176699 1.085632 4.331285 4.157082 16 17 18 16 H 0.000000 17 H 4.340818 0.000000 18 H 4.932981 2.509271 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.437363 0.155711 -1.297937 2 47 0 -0.039508 0.005333 0.183001 3 47 0 1.260812 -2.288748 -1.081330 4 47 0 -1.438145 -2.476947 -0.125319 5 47 0 -2.877480 -0.145821 -0.111660 6 47 0 -1.708045 2.331075 -0.036426 7 47 0 1.054447 2.488894 -0.883925 8 7 0 0.893821 -0.003443 2.452856 9 6 0 2.241216 -0.031584 2.616947 10 6 0 2.848808 -0.106291 3.882851 11 6 0 2.028726 -0.152906 5.026411 12 6 0 0.630214 -0.119874 4.859087 13 6 0 0.103760 -0.046752 3.558966 14 1 0 2.463822 -0.210748 6.020448 15 1 0 2.836458 0.018796 1.707482 16 1 0 3.930687 -0.131378 3.959558 17 1 0 -0.040515 -0.149197 5.712252 18 1 0 -0.967424 -0.025313 3.383747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1253582 0.1211568 0.0996977 Leave Link 202 at Wed Jul 16 12:35:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1941.2413303514 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:35:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19587. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218866 NUsed= 226919 NTot= 226951 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:35:40 2008, MaxMem= 1009254400 cpu: 27.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:35:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9978.97996640795 Leave Link 401 at Wed Jul 16 12:36:12 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226918 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119574. IEnd= 435196 IEndB= 435196 NGot=1009254400 MDV= 278350075 LenX= 278350075 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83732994078 DIIS: error= 7.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83732994078 IErMin= 1 ErrMin= 7.96D-03 ErrMax= 7.96D-03 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 3.09D-02 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.02D-04 MaxDP=2.16D-02 OVMax= 2.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84105374951 Delta-E= -0.003723808723 Rises=F Damp=T DIIS: error= 6.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84105374951 IErMin= 2 ErrMin= 6.10D-03 ErrMax= 6.10D-03 EMaxC= 1.00D-01 BMatC= 1.81D-02 BMatP= 3.09D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.10D-02 Coeff-Com: -0.321D+01 0.421D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.302D+01 0.402D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.37D-04 MaxDP=1.73D-02 DE=-3.72D-03 OVMax= 5.88D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85297692070 Delta-E= -0.011923171189 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85297692070 IErMin= 3 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 1.81D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.188D+01 0.245D+01 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.186D+01 0.242D+01 0.438D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.03D-05 MaxDP=3.45D-03 DE=-1.19D-02 OVMax= 3.89D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85316746051 Delta-E= -0.000190539811 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85316746051 IErMin= 4 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.721D+00 0.938D+00 0.218D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.719D+00 0.935D+00 0.217D+00 0.567D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=9.82D-04 DE=-1.91D-04 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85317243145 Delta-E= -0.000004970947 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85317243145 IErMin= 5 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 2.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.505D-01 0.648D-01 0.478D-01 0.382D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.238D+00 0.762D+00 Coeff: -0.504D-01 0.647D-01 0.477D-01 0.382D+00 0.556D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=4.13D-04 DE=-4.97D-06 OVMax= 5.58D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85317423651 Delta-E= -0.000001805062 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85317423651 IErMin= 6 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-02-0.134D-01 0.145D-01 0.183D+00 0.329D+00 0.477D+00 Coeff: 0.995D-02-0.134D-01 0.145D-01 0.183D+00 0.329D+00 0.477D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.80D-05 DE=-1.81D-06 OVMax= 3.05D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85317443483 Delta-E= -0.000000198318 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85317443483 IErMin= 7 ErrMin= 7.67D-06 ErrMax= 7.67D-06 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 5.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.229D-01-0.101D-02 0.346D-01 0.846D-01 0.280D+00 Coeff-Com: 0.608D+00 Coeff: 0.175D-01-0.229D-01-0.101D-02 0.346D-01 0.846D-01 0.280D+00 Coeff: 0.608D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.36D-05 DE=-1.98D-07 OVMax= 3.33D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85317446167 Delta-E= -0.000000026835 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85317446167 IErMin= 8 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-02-0.102D-01-0.197D-02-0.256D-02 0.510D-02 0.102D+00 Coeff-Com: 0.307D+00 0.593D+00 Coeff: 0.780D-02-0.102D-01-0.197D-02-0.256D-02 0.510D-02 0.102D+00 Coeff: 0.307D+00 0.593D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.11D-05 DE=-2.68D-08 OVMax= 2.77D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85317447193 Delta-E= -0.000000010265 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85317447193 IErMin= 9 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.402D-02-0.112D-02-0.494D-02-0.458D-02 0.361D-01 Coeff-Com: 0.125D+00 0.345D+00 0.506D+00 Coeff: 0.309D-02-0.402D-02-0.112D-02-0.494D-02-0.458D-02 0.361D-01 Coeff: 0.125D+00 0.345D+00 0.506D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=2.20D-05 DE=-1.03D-08 OVMax= 2.07D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85317447772 Delta-E= -0.000000005785 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85317447772 IErMin=10 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 8.54D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.444D-02 0.695D-03-0.105D-02-0.611D-02-0.488D-01 Coeff-Com: -0.129D+00-0.172D+00 0.293D+00 0.106D+01 Coeff: -0.340D-02 0.444D-02 0.695D-03-0.105D-02-0.611D-02-0.488D-01 Coeff: -0.129D+00-0.172D+00 0.293D+00 0.106D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=5.10D-05 DE=-5.79D-09 OVMax= 4.85D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.85317448827 Delta-E= -0.000000010555 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85317448827 IErMin=11 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 8.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.194D-02 0.558D-03 0.315D-02 0.370D-02-0.163D-01 Coeff-Com: -0.629D-01-0.213D+00-0.283D+00-0.255D-01 0.159D+01 Coeff: -0.150D-02 0.194D-02 0.558D-03 0.315D-02 0.370D-02-0.163D-01 Coeff: -0.629D-01-0.213D+00-0.283D+00-0.255D-01 0.159D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=7.21D-05 DE=-1.06D-08 OVMax= 6.82D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85317449852 Delta-E= -0.000000010246 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85317449852 IErMin=12 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 4.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.190D-02-0.513D-04 0.333D-02 0.731D-02 0.239D-01 Coeff-Com: 0.424D-01-0.209D-01-0.403D+00-0.747D+00 0.108D+01 0.102D+01 Coeff: 0.145D-02-0.190D-02-0.513D-04 0.333D-02 0.731D-02 0.239D-01 Coeff: 0.424D-01-0.209D-01-0.403D+00-0.747D+00 0.108D+01 0.102D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=6.82D-05 DE=-1.02D-08 OVMax= 6.30D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85317450350 Delta-E= -0.000000004983 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85317450350 IErMin=13 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.150D-02-0.243D-03-0.201D-04 0.168D-02 0.165D-01 Coeff-Com: 0.440D-01 0.771D-01-0.568D-01-0.258D+00-0.227D+00 0.404D+00 Coeff-Com: 0.999D+00 Coeff: 0.115D-02-0.150D-02-0.243D-03-0.201D-04 0.168D-02 0.165D-01 Coeff: 0.440D-01 0.771D-01-0.568D-01-0.258D+00-0.227D+00 0.404D+00 Coeff: 0.999D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=3.34D-05 DE=-4.98D-09 OVMax= 3.00D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85317450438 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85317450438 IErMin=14 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 5.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.216D-03-0.101D-03-0.844D-03-0.120D-02 0.116D-02 Coeff-Com: 0.886D-02 0.412D-01 0.972D-01 0.785D-01-0.415D+00-0.872D-01 Coeff-Com: 0.530D+00 0.747D+00 Coeff: 0.168D-03-0.216D-03-0.101D-03-0.844D-03-0.120D-02 0.116D-02 Coeff: 0.886D-02 0.412D-01 0.972D-01 0.785D-01-0.415D+00-0.872D-01 Coeff: 0.530D+00 0.747D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=9.46D-06 DE=-8.80D-10 OVMax= 8.11D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85317450449 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85317450449 IErMin=15 ErrMin= 9.20D-08 ErrMax= 9.20D-08 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.157D-03-0.160D-04-0.527D-03-0.110D-02-0.235D-02 Coeff-Com: -0.303D-02 0.994D-02 0.679D-01 0.896D-01-0.198D+00-0.121D+00 Coeff-Com: 0.117D+00 0.433D+00 0.608D+00 Coeff: -0.120D-03 0.157D-03-0.160D-04-0.527D-03-0.110D-02-0.235D-02 Coeff: -0.303D-02 0.994D-02 0.679D-01 0.896D-01-0.198D+00-0.121D+00 Coeff: 0.117D+00 0.433D+00 0.608D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=2.34D-06 DE=-1.14D-10 OVMax= 1.97D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85317450447 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.85317450449 IErMin=16 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 4.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-04 0.104D-03 0.947D-05-0.982D-04-0.290D-03-0.129D-02 Coeff-Com: -0.277D-02-0.212D-02 0.139D-01 0.300D-01-0.253D-01-0.413D-01 Coeff-Com: -0.339D-01 0.836D-01 0.250D+00 0.730D+00 Coeff: -0.796D-04 0.104D-03 0.947D-05-0.982D-04-0.290D-03-0.129D-02 Coeff: -0.277D-02-0.212D-02 0.139D-01 0.300D-01-0.253D-01-0.413D-01 Coeff: -0.339D-01 0.836D-01 0.250D+00 0.730D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=9.05D-07 DE= 2.32D-11 OVMax= 6.97D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.85317450448 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1268.85317450449 IErMin=17 ErrMin= 2.91D-08 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 4.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.176D-04 0.806D-05 0.666D-04 0.995D-04-0.119D-03 Coeff-Com: -0.625D-03-0.323D-02-0.858D-02-0.554D-02 0.318D-01 0.789D-02 Coeff-Com: -0.427D-01-0.621D-01-0.961D-02 0.395D+00 0.698D+00 Coeff: -0.136D-04 0.176D-04 0.806D-05 0.666D-04 0.995D-04-0.119D-03 Coeff: -0.625D-03-0.323D-02-0.858D-02-0.554D-02 0.318D-01 0.789D-02 Coeff: -0.427D-01-0.621D-01-0.961D-02 0.395D+00 0.698D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=2.62D-07 DE=-4.55D-12 OVMax= 1.87D-06 SCF Done: E(UB+HF-LYP) = -1268.85317450 A.U. after 17 cycles Convg = 0.6817D-08 -V/T = 3.0312 S**2 = 0.7569 KE= 6.246671808013D+02 PE=-6.652032895756D+03 EE= 2.817271210099D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 12:41:10 2008, MaxMem= 1009254400 cpu: 1141.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19587. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:41:32 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:41:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:43:09 2008, MaxMem= 1009254400 cpu: 300.5 (Enter /share/apps//g03/l716.exe) Dipole = 6.28109363D-01-7.51682338D-02 1.94549749D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000919504 -0.001212710 -0.000651143 2 47 -0.000199476 0.002156452 -0.002182892 3 47 0.002161643 -0.000117270 -0.000047823 4 47 0.003350173 -0.000347795 0.001025591 5 47 -0.000483269 0.000261696 0.000280666 6 47 -0.002518183 -0.000166254 0.000365086 7 47 -0.001680095 0.000145345 0.000093619 8 7 0.000706557 0.000287588 0.001238478 9 6 -0.001284875 -0.000778324 -0.001871030 10 6 0.000435406 -0.000016185 0.001265826 11 6 -0.000293225 -0.000699903 0.000393350 12 6 -0.000054941 0.001146367 -0.000595293 13 6 0.000127520 -0.002271109 0.000014060 14 1 0.000077258 0.000005347 -0.000234737 15 1 0.000793742 0.001038181 0.001265543 16 1 -0.000208119 0.000411934 -0.000421592 17 1 0.000118270 -0.000055849 0.000017509 18 1 -0.000128881 0.000212489 0.000044783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350173 RMS 0.001054974 Leave Link 716 at Wed Jul 16 12:43:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002079262 RMS 0.000501753 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.28D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00433 0.00635 0.00906 0.01068 0.01472 Eigenvalues --- 0.01753 0.01951 0.02004 0.02103 0.02148 Eigenvalues --- 0.02164 0.02235 0.02413 0.02810 0.03514 Eigenvalues --- 0.07017 0.07301 0.07596 0.08214 0.09679 Eigenvalues --- 0.09855 0.10275 0.11912 0.12784 0.12994 Eigenvalues --- 0.14622 0.15053 0.15822 0.16001 0.16007 Eigenvalues --- 0.16068 0.16387 0.18096 0.21062 0.21968 Eigenvalues --- 0.22127 0.23404 0.34485 0.34989 0.35110 Eigenvalues --- 0.35324 0.35513 0.39791 0.42735 0.44371 Eigenvalues --- 0.46020 0.47596 0.524811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.68494914D-04. Quartic linear search produced a step of 0.23104. Iteration 1 RMS(Cart)= 0.01837953 RMS(Int)= 0.00013278 Iteration 2 RMS(Cart)= 0.00012241 RMS(Int)= 0.00005295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.46085 -0.00052 0.00146 -0.00922 -0.00767 5.45317 R2 5.14289 0.00156 -0.00111 0.02996 0.02881 5.17170 R3 5.18474 0.00086 -0.00356 0.01129 0.00771 5.19246 R4 5.73511 0.00089 0.04127 -0.01777 0.02347 5.75859 R5 5.52633 0.00076 0.00433 0.00514 0.00948 5.53581 R6 5.41563 0.00208 -0.00290 0.03031 0.02742 5.44304 R7 5.39938 -0.00065 -0.01487 -0.01505 -0.02987 5.36951 R8 5.42494 0.00161 -0.00492 0.02240 0.01746 5.44240 R9 5.51047 0.00094 0.00821 0.01108 0.01926 5.52973 R10 4.63789 -0.00164 -0.03622 -0.02273 -0.05892 4.57898 R11 5.42248 0.00048 -0.01131 0.00819 -0.00317 5.41931 R12 5.17730 0.00155 -0.00896 0.00973 0.00076 5.17807 R13 5.17808 0.00109 -0.00962 0.00915 -0.00045 5.17763 R14 5.46864 -0.00009 -0.00811 -0.00349 -0.01162 5.45702 R15 2.56557 0.00014 0.00067 0.00097 0.00168 2.56725 R16 2.56999 -0.00095 0.00033 -0.00181 -0.00148 2.56851 R17 2.65724 -0.00005 -0.00091 -0.00116 -0.00207 2.65518 R18 2.05622 -0.00083 -0.00047 -0.00178 -0.00225 2.05398 R19 2.66072 -0.00043 0.00115 0.00068 0.00184 2.66255 R20 2.05014 0.00051 0.00036 0.00126 0.00162 2.05176 R21 2.66239 -0.00052 -0.00101 -0.00189 -0.00291 2.65948 R22 2.05343 0.00005 -0.00001 0.00014 0.00013 2.05356 R23 2.65425 0.00075 0.00006 0.00191 0.00196 2.65621 R24 2.05157 -0.00002 0.00001 -0.00003 -0.00001 2.05156 R25 2.05155 -0.00004 -0.00006 -0.00011 -0.00017 2.05138 A1 1.16240 -0.00045 -0.00594 -0.00286 -0.00882 1.15358 A2 2.13401 0.00033 0.00303 0.00401 0.00699 2.14100 A3 1.50827 -0.00040 -0.00276 -0.00341 -0.00615 1.50212 A4 1.52600 -0.00020 -0.00263 -0.00586 -0.00846 1.51754 A5 1.99133 0.00011 -0.00444 0.00351 -0.00107 1.99026 A6 2.00077 -0.00015 -0.00523 -0.00235 -0.00766 1.99311 A7 1.71955 0.00057 0.00836 0.00366 0.01200 1.73155 A8 1.93431 0.00002 -0.00540 0.00451 -0.00103 1.93328 A9 1.92104 0.00049 -0.00215 0.01037 0.00818 1.92922 A10 1.80077 0.00008 0.00602 -0.00597 -0.00004 1.80073 A11 1.99308 0.00033 -0.00007 0.00111 0.00092 1.99400 A12 1.85667 -0.00059 0.00399 -0.00609 -0.00211 1.85456 A13 1.96054 -0.00008 -0.00462 0.00162 -0.00310 1.95744 A14 2.06339 -0.00068 0.00520 -0.01236 -0.00711 2.05629 A15 1.86985 -0.00035 0.00044 -0.00035 0.00014 1.87000 A16 1.77090 0.00025 0.00228 0.00232 0.00457 1.77547 A17 2.08525 -0.00005 -0.00129 -0.00179 -0.00320 2.08205 A18 2.02640 -0.00056 -0.00288 -0.00330 -0.00630 2.02009 A19 2.14725 0.00070 0.00381 0.01253 0.01637 2.16362 A20 2.03606 -0.00029 -0.00156 -0.00107 -0.00273 2.03334 A21 2.07028 -0.00006 -0.00298 -0.00089 -0.00399 2.06629 A22 2.08206 -0.00021 0.00901 -0.00099 0.00801 2.09007 A23 2.13105 -0.00063 -0.00954 -0.00157 -0.01115 2.11990 A24 2.06870 0.00084 0.00050 0.00321 0.00369 2.07240 A25 2.13974 -0.00071 -0.00022 -0.00229 -0.00251 2.13723 A26 2.02744 -0.00002 -0.00148 -0.00347 -0.00496 2.02247 A27 2.11594 0.00073 0.00169 0.00584 0.00752 2.12346 A28 2.07290 0.00017 -0.00017 0.00010 -0.00007 2.07283 A29 2.08953 0.00015 0.00127 0.00250 0.00376 2.09329 A30 2.12074 -0.00032 -0.00109 -0.00259 -0.00368 2.11706 A31 2.07251 0.00032 0.00016 0.00130 0.00146 2.07397 A32 2.10776 -0.00041 -0.00060 -0.00254 -0.00314 2.10462 A33 2.10291 0.00009 0.00044 0.00124 0.00168 2.10459 A34 2.07512 -0.00018 0.00044 -0.00035 0.00010 2.07521 A35 2.11684 0.00012 -0.00031 0.00022 -0.00009 2.11675 A36 2.09123 0.00006 -0.00013 0.00012 -0.00001 2.09123 A37 2.13739 -0.00044 -0.00071 -0.00197 -0.00268 2.13471 A38 2.02785 0.00043 0.00045 0.00258 0.00303 2.03088 A39 2.11794 0.00001 0.00026 -0.00060 -0.00035 2.11759 A40 2.43082 0.00011 -0.01019 0.00500 -0.00527 2.42555 A41 4.14397 -0.00039 -0.00352 -0.00495 -0.00859 4.13538 A42 3.15149 -0.00008 -0.00152 -0.00067 -0.00227 3.14922 A43 3.07011 0.00038 -0.00127 0.00612 0.00489 3.07500 A44 3.06468 0.00040 -0.00071 0.00616 0.00552 3.07020 D1 -1.92906 0.00032 -0.00563 -0.00357 -0.00904 -1.93810 D2 2.00932 -0.00014 0.00555 -0.00655 -0.00117 2.00816 D3 0.03087 -0.00001 0.00207 -0.00736 -0.00528 0.02559 D4 -0.11412 0.00024 0.00690 0.01435 0.02132 -0.09280 D5 1.36393 -0.00030 0.00173 0.00471 0.00635 1.37028 D6 -0.04295 -0.00005 -0.00011 0.00320 0.00309 -0.03985 D7 0.06421 -0.00029 -0.00701 -0.01049 -0.01753 0.04668 D8 -1.40412 0.00035 -0.00181 -0.00225 -0.00391 -1.40803 D9 -0.01864 -0.00007 -0.00215 0.00219 0.00003 -0.01861 D10 -1.09674 -0.00025 -0.00339 0.00207 -0.00138 -1.09811 D11 1.04248 0.00014 0.00012 0.00702 0.00721 1.04969 D12 -0.07387 0.00009 -0.00457 0.01927 0.01466 -0.05921 D13 3.12484 -0.00002 -0.00390 0.00547 0.00156 3.12640 D14 0.91647 0.00050 -0.00382 0.02649 0.02268 0.93915 D15 -2.16800 0.00039 -0.00315 0.01270 0.00958 -2.15843 D16 1.99111 0.00025 -0.00487 0.02262 0.01779 2.00890 D17 -1.09336 0.00014 -0.00420 0.00883 0.00469 -1.08867 D18 3.05783 0.00016 -0.00304 0.01994 0.01693 3.07476 D19 -0.02664 0.00005 -0.00237 0.00615 0.00383 -0.02282 D20 -2.15364 0.00012 -0.00255 0.02037 0.01778 -2.13585 D21 1.04508 0.00001 -0.00188 0.00658 0.00468 1.04976 D22 -1.07356 -0.00014 -0.00416 0.01646 0.01227 -1.06129 D23 2.12515 -0.00026 -0.00349 0.00267 -0.00083 2.12432 D24 0.27098 -0.00029 -0.00033 -0.02307 -0.02333 0.24765 D25 -0.40699 0.00009 -0.00843 0.02590 0.01753 -0.38945 D26 0.36053 -0.00008 0.00855 -0.02181 -0.01334 0.34719 D27 -0.17432 0.00031 0.00015 0.01493 0.01507 -0.15925 D28 -3.08422 -0.00003 0.00191 -0.01231 -0.01047 -3.09469 D29 0.06935 -0.00015 0.00344 -0.01993 -0.01651 0.05284 D30 0.00230 0.00003 0.00092 0.00083 0.00178 0.00408 D31 -3.12731 -0.00009 0.00246 -0.00679 -0.00426 -3.13158 D32 3.08435 0.00007 -0.00054 0.01411 0.01353 3.09789 D33 -0.05346 0.00001 0.00175 0.01001 0.01173 -0.04173 D34 -0.00054 -0.00001 -0.00012 0.00055 0.00042 -0.00012 D35 -3.13835 -0.00007 0.00217 -0.00355 -0.00138 -3.13974 D36 -0.00077 -0.00005 -0.00098 -0.00196 -0.00296 -0.00373 D37 3.13592 0.00008 -0.00019 0.00128 0.00109 3.13701 D38 3.12824 0.00007 -0.00261 0.00598 0.00334 3.13159 D39 -0.01825 0.00020 -0.00182 0.00921 0.00740 -0.01086 D40 -0.03052 0.00015 -0.00010 0.01137 0.01128 -0.01924 D41 3.12288 0.00004 0.00142 0.00392 0.00536 3.12824 D42 -0.00247 0.00004 0.00023 0.00167 0.00191 -0.00056 D43 -3.14140 0.00000 0.00120 0.00010 0.00131 -3.14009 D44 -3.13907 -0.00008 -0.00059 -0.00164 -0.00222 -3.14129 D45 0.00519 -0.00013 0.00038 -0.00321 -0.00282 0.00236 D46 0.00410 -0.00002 0.00051 -0.00038 0.00014 0.00424 D47 -3.13682 -0.00006 0.00124 -0.00258 -0.00134 -3.13816 D48 -3.14015 0.00002 -0.00045 0.00117 0.00073 -3.13941 D49 0.00212 -0.00002 0.00027 -0.00102 -0.00075 0.00137 D50 -0.00267 0.00000 -0.00059 -0.00076 -0.00136 -0.00404 D51 3.13495 0.00007 -0.00300 0.00356 0.00054 3.13548 D52 3.13826 0.00004 -0.00131 0.00140 0.00010 3.13836 D53 -0.00731 0.00011 -0.00371 0.00572 0.00200 -0.00531 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.097911 0.001800 NO RMS Displacement 0.018398 0.001200 NO Predicted change in Energy=-2.339447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:43:31 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.028992 -0.756224 0.065358 2 47 0 0.063621 0.116574 2.814336 3 47 0 2.375886 -0.939823 1.358662 4 47 0 2.459811 -0.659677 4.211488 5 47 0 0.044625 -0.825039 5.495137 6 47 0 -2.367727 -0.353584 4.284666 7 47 0 -2.418184 -0.523521 1.402382 8 7 0 0.231111 2.507278 2.456780 9 6 0 0.322236 2.995047 1.192114 10 6 0 0.477109 4.365120 0.921740 11 6 0 0.535662 5.267113 2.002551 12 6 0 0.436273 4.763472 3.312918 13 6 0 0.287280 3.378196 3.498781 14 1 0 0.653536 6.333102 1.827370 15 1 0 0.262261 2.259241 0.394377 16 1 0 0.549955 4.709890 -0.105231 17 1 0 0.473379 5.422851 4.174576 18 1 0 0.212540 2.946793 4.492112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.885695 0.000000 3 Ag 2.736747 2.929425 0.000000 4 Ag 4.836720 2.880334 2.867776 0.000000 5 Ag 5.430715 2.841424 4.749566 2.740115 0.000000 6 Ag 4.840906 2.879996 5.604199 4.837787 2.739882 7 Ag 2.747731 2.926208 4.812310 5.630671 4.786124 8 N 4.054257 2.423090 4.205761 4.251554 4.513394 9 C 3.932554 3.314226 4.441669 5.200274 5.760741 10 C 5.217058 4.669372 5.651432 6.324725 6.931144 11 C 6.352333 5.235443 6.505925 6.611247 7.039431 12 C 6.421073 4.688403 6.333151 5.857703 6.012231 13 C 5.383480 3.340160 5.252397 4.640287 4.659560 14 H 7.336830 6.321971 7.488766 7.605630 8.066119 15 H 3.047312 3.238315 3.953640 5.283904 5.964722 16 H 5.499335 5.464334 6.115249 7.149396 7.890179 17 H 7.437676 5.493153 7.213357 6.398783 6.400300 18 H 5.776403 3.293516 5.440988 4.258592 3.906529 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.887730 0.000000 8 N 4.275472 4.161281 0.000000 9 C 5.292741 4.464800 1.358529 0.000000 10 C 6.455117 5.701978 2.422487 1.405058 0.000000 11 C 6.725321 6.528158 2.813496 2.421702 1.408961 12 C 5.915317 6.304789 2.421875 2.763719 2.424477 13 C 4.646812 5.190166 1.359198 2.338533 2.766080 14 H 7.738094 7.525248 3.900196 3.414077 2.173533 15 H 5.373830 3.993072 2.077498 1.086919 2.181513 16 H 7.309093 6.202527 3.393680 2.162325 1.085745 17 H 6.438261 7.169765 3.392651 3.848656 3.420490 18 H 4.194437 5.339496 2.082329 3.302173 3.850871 11 12 13 14 15 11 C 0.000000 12 C 1.407336 0.000000 13 C 2.422479 1.405608 0.000000 14 H 1.086700 2.172048 3.414561 0.000000 15 H 3.421734 3.849590 3.300002 4.336232 0.000000 16 H 2.180240 3.420459 3.851145 2.525964 2.517550 17 H 2.178492 1.085638 2.161468 2.523963 4.933853 18 H 3.418509 2.177356 1.085542 4.331561 4.155314 16 17 18 16 H 0.000000 17 H 4.339462 0.000000 18 H 4.935375 2.509926 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.462874 0.077499 -1.254461 2 47 0 -0.036398 0.004631 0.186221 3 47 0 1.209634 -2.345966 -1.040004 4 47 0 -1.516805 -2.442321 -0.156045 5 47 0 -2.855624 -0.051561 -0.163780 6 47 0 -1.622507 2.393714 -0.080079 7 47 0 1.156744 2.462726 -0.861096 8 7 0 0.822740 -0.033463 2.451568 9 6 0 2.163619 -0.086710 2.663250 10 6 0 2.721151 -0.166718 3.950474 11 6 0 1.857328 -0.188085 5.063365 12 6 0 0.468262 -0.127858 4.845500 13 6 0 -0.009792 -0.053713 3.525765 14 1 0 2.256684 -0.248051 6.072243 15 1 0 2.786019 -0.057890 1.772643 16 1 0 3.799117 -0.211505 4.072229 17 1 0 -0.233250 -0.138473 5.673980 18 1 0 -1.073276 -0.011269 3.312221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1249419 0.1221454 0.0996637 Leave Link 202 at Wed Jul 16 12:43:43 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1943.0147921246 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:43:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19618. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:44:12 2008, MaxMem= 1009254400 cpu: 29.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:44:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9978.44180100143 Leave Link 401 at Wed Jul 16 12:44:44 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84953586308 DIIS: error= 3.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84953586308 IErMin= 1 ErrMin= 3.71D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 7.42D-03 BMatP= 7.42D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.87D-04 MaxDP=1.11D-02 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85047560819 Delta-E= -0.000939745104 Rises=F Damp=T DIIS: error= 2.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85047560819 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 4.36D-03 BMatP= 7.42D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: -0.324D+01 0.424D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.314D+01 0.414D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=8.81D-03 DE=-9.40D-04 OVMax= 2.71D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85351843457 Delta-E= -0.003042826383 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85351843457 IErMin= 3 ErrMin= 5.72D-04 ErrMax= 5.72D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 4.36D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: -0.185D+01 0.241D+01 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D+01 0.239D+01 0.444D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=1.33D-03 DE=-3.04D-03 OVMax= 1.26D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85354712731 Delta-E= -0.000028692744 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85354712731 IErMin= 4 ErrMin= 5.06D-05 ErrMax= 5.06D-05 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D+00 0.401D+00 0.151D+00 0.757D+00 Coeff: -0.309D+00 0.401D+00 0.151D+00 0.757D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=2.25D-04 DE=-2.87D-05 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85354770665 Delta-E= -0.000000579333 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85354770665 IErMin= 5 ErrMin= 4.60D-05 ErrMax= 4.60D-05 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-02 0.118D-01 0.505D-01 0.484D+00 0.464D+00 Coeff: -0.975D-02 0.118D-01 0.505D-01 0.484D+00 0.464D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=1.38D-04 DE=-5.79D-07 OVMax= 8.53D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85354810186 Delta-E= -0.000000395216 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85354810186 IErMin= 6 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.362D-01 0.809D-02 0.145D+00 0.202D+00 0.653D+00 Coeff: 0.276D-01-0.362D-01 0.809D-02 0.145D+00 0.202D+00 0.653D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=1.29D-04 DE=-3.95D-07 OVMax= 9.80D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85354820281 Delta-E= -0.000000100949 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85354820281 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01-0.285D-01-0.171D-02 0.285D-01 0.659D-01 0.437D+00 Coeff-Com: 0.477D+00 Coeff: 0.218D-01-0.285D-01-0.171D-02 0.285D-01 0.659D-01 0.437D+00 Coeff: 0.477D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=8.22D-05 DE=-1.01D-07 OVMax= 7.28D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85354827198 Delta-E= -0.000000069169 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85354827198 IErMin= 8 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.160D-02-0.283D-02-0.387D-01-0.462D-01-0.817D-01 Coeff-Com: 0.200D+00 0.969D+00 Coeff: -0.117D-02 0.160D-02-0.283D-02-0.387D-01-0.462D-01-0.817D-01 Coeff: 0.200D+00 0.969D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=1.47D-04 DE=-6.92D-08 OVMax= 1.35D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85354837351 Delta-E= -0.000000101534 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85354837351 IErMin= 9 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.295D-01 0.314D-02-0.197D-01-0.789D-01-0.561D+00 Coeff-Com: -0.466D+00 0.285D+00 0.183D+01 Coeff: -0.226D-01 0.295D-01 0.314D-02-0.197D-01-0.789D-01-0.561D+00 Coeff: -0.466D+00 0.285D+00 0.183D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=3.53D-04 DE=-1.02D-07 OVMax= 3.15D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85354852969 Delta-E= -0.000000156173 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85354852969 IErMin=10 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.212D-01 0.400D-02 0.576D-02-0.360D-01-0.387D+00 Coeff-Com: -0.463D+00-0.238D+00 0.139D+01 0.719D+00 Coeff: -0.163D-01 0.212D-01 0.400D-02 0.576D-02-0.360D-01-0.387D+00 Coeff: -0.463D+00-0.238D+00 0.139D+01 0.719D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=2.03D-04 DE=-1.56D-07 OVMax= 1.81D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85354857063 Delta-E= -0.000000040940 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85354857063 IErMin=11 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.243D-02 0.174D-02 0.142D-01 0.915D-02-0.446D-01 Coeff-Com: -0.156D+00-0.288D+00 0.247D+00 0.516D+00 0.700D+00 Coeff: -0.188D-02 0.243D-02 0.174D-02 0.142D-01 0.915D-02-0.446D-01 Coeff: -0.156D+00-0.288D+00 0.247D+00 0.516D+00 0.700D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.02D-04 DE=-4.09D-08 OVMax= 8.91D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85354857750 Delta-E= -0.000000006871 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85354857750 IErMin=12 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.368D-02-0.787D-05 0.632D-02 0.137D-01 0.690D-01 Coeff-Com: 0.292D-01-0.920D-01-0.183D+00 0.942D-01 0.338D+00 0.726D+00 Coeff: 0.281D-02-0.368D-02-0.787D-05 0.632D-02 0.137D-01 0.690D-01 Coeff: 0.292D-01-0.920D-01-0.183D+00 0.942D-01 0.338D+00 0.726D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=1.87D-05 DE=-6.87D-09 OVMax= 1.51D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85354857784 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85354857784 IErMin=13 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.218D-02-0.300D-03 0.729D-03 0.526D-02 0.418D-01 Coeff-Com: 0.402D-01-0.328D-02-0.126D+00-0.408D-01 0.497D-01 0.355D+00 Coeff-Com: 0.678D+00 Coeff: 0.167D-02-0.218D-02-0.300D-03 0.729D-03 0.526D-02 0.418D-01 Coeff: 0.402D-01-0.328D-02-0.126D+00-0.408D-01 0.497D-01 0.355D+00 Coeff: 0.678D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=5.18D-06 DE=-3.37D-10 OVMax= 4.31D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85354857786 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85354857786 IErMin=14 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.257D-03-0.845D-04-0.145D-02-0.205D-02-0.550D-02 Coeff-Com: 0.378D-02 0.253D-01 0.104D-01-0.390D-01-0.750D-01-0.807D-01 Coeff-Com: 0.290D+00 0.874D+00 Coeff: -0.195D-03 0.257D-03-0.845D-04-0.145D-02-0.205D-02-0.550D-02 Coeff: 0.378D-02 0.253D-01 0.104D-01-0.390D-01-0.750D-01-0.807D-01 Coeff: 0.290D+00 0.874D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=1.63D-06 DE=-2.32D-11 OVMax= 8.32D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.85354857788 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85354857788 IErMin=15 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 5.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.250D-03-0.173D-04-0.646D-03-0.111D-02-0.453D-02 Coeff-Com: -0.130D-02 0.915D-02 0.132D-01-0.129D-01-0.342D-01-0.513D-01 Coeff-Com: 0.594D-01 0.339D+00 0.685D+00 Coeff: -0.191D-03 0.250D-03-0.173D-04-0.646D-03-0.111D-02-0.453D-02 Coeff: -0.130D-02 0.915D-02 0.132D-01-0.129D-01-0.342D-01-0.513D-01 Coeff: 0.594D-01 0.339D+00 0.685D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.96D-07 DE=-2.50D-11 OVMax= 2.81D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85354857788 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.85354857788 IErMin=16 ErrMin= 3.01D-08 ErrMax= 3.01D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 6.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.995D-04 0.192D-04 0.168D-04-0.174D-03-0.181D-02 Coeff-Com: -0.210D-02-0.800D-03 0.541D-02 0.368D-02 0.384D-03-0.132D-01 Coeff-Com: -0.577D-01-0.358D-01 0.495D+00 0.607D+00 Coeff: -0.763D-04 0.995D-04 0.192D-04 0.168D-04-0.174D-03-0.181D-02 Coeff: -0.210D-02-0.800D-03 0.541D-02 0.368D-02 0.384D-03-0.132D-01 Coeff: -0.577D-01-0.358D-01 0.495D+00 0.607D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=3.03D-07 DE= 3.18D-12 OVMax= 1.48D-06 SCF Done: E(UB+HF-LYP) = -1268.85354858 A.U. after 16 cycles Convg = 0.6694D-08 -V/T = 3.0312 S**2 = 0.7569 KE= 6.246681417341D+02 PE=-6.655580303535D+03 EE= 2.819043821099D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 12:49:26 2008, MaxMem= 1009254400 cpu: 1081.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19618. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:49:50 2008, MaxMem= 1009254400 cpu: 49.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:50:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:51:27 2008, MaxMem= 1009254400 cpu: 301.3 (Enter /share/apps//g03/l716.exe) Dipole = 5.79117871D-01-8.04490015D-02 1.98538986D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000398939 -0.001250515 -0.000162326 2 47 -0.000146774 0.000999959 -0.002398269 3 47 0.001096481 -0.000061914 -0.000508528 4 47 0.002839762 -0.000265211 0.000923521 5 47 -0.000372551 -0.000034232 0.000954408 6 47 -0.002247398 -0.000087546 0.000384992 7 47 -0.001055541 0.000127813 -0.000201585 8 7 0.000459038 0.000645475 0.001321857 9 6 -0.000712065 -0.001083028 -0.000222665 10 6 0.000147603 0.001034036 0.000771943 11 6 -0.000171727 -0.000585658 -0.001004051 12 6 0.000005501 0.000320936 0.000481866 13 6 0.000078118 -0.000737447 -0.000566631 14 1 0.000047234 -0.000002108 -0.000022795 15 1 0.000589479 0.001105780 0.000184319 16 1 -0.000153186 -0.000127520 0.000049889 17 1 0.000074997 -0.000069414 0.000047914 18 1 -0.000080032 0.000070595 -0.000033860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839762 RMS 0.000821648 Leave Link 716 at Wed Jul 16 12:51:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001659175 RMS 0.000359925 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 1.60D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00439 0.00669 0.00801 0.01014 0.01303 Eigenvalues --- 0.01742 0.01975 0.02005 0.02111 0.02148 Eigenvalues --- 0.02157 0.02231 0.02414 0.03141 0.03585 Eigenvalues --- 0.05644 0.07025 0.07527 0.07933 0.09191 Eigenvalues --- 0.09816 0.10292 0.11911 0.12755 0.13000 Eigenvalues --- 0.14334 0.15065 0.15856 0.16001 0.16036 Eigenvalues --- 0.16090 0.16388 0.18298 0.21232 0.21878 Eigenvalues --- 0.22098 0.23911 0.34513 0.34996 0.35125 Eigenvalues --- 0.35336 0.35683 0.39797 0.42886 0.44427 Eigenvalues --- 0.46186 0.48069 0.523801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.40387149D-04. Quartic linear search produced a step of 0.33058. Iteration 1 RMS(Cart)= 0.00646653 RMS(Int)= 0.00002696 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.45317 -0.00036 -0.00254 0.00113 -0.00141 5.45177 R2 5.17170 0.00069 0.00952 0.00449 0.01402 5.18573 R3 5.19246 0.00050 0.00255 0.00704 0.00960 5.20206 R4 5.75859 0.00091 0.00776 0.01824 0.02600 5.78458 R5 5.53581 0.00050 0.00313 0.01008 0.01319 5.54900 R6 5.44304 0.00166 0.00906 0.01725 0.02630 5.46934 R7 5.36951 0.00000 -0.00987 0.01201 0.00211 5.37162 R8 5.44240 0.00134 0.00577 0.01530 0.02106 5.46346 R9 5.52973 0.00065 0.00637 0.00581 0.01217 5.54190 R10 4.57898 -0.00040 -0.01948 0.00851 -0.01096 4.56801 R11 5.41931 0.00060 -0.00105 0.00957 0.00854 5.42786 R12 5.17807 0.00144 0.00025 0.01593 0.01621 5.19427 R13 5.17763 0.00110 -0.00015 0.01362 0.01349 5.19112 R14 5.45702 0.00012 -0.00384 0.00554 0.00170 5.45872 R15 2.56725 -0.00010 0.00055 -0.00040 0.00015 2.56740 R16 2.56851 -0.00066 -0.00049 -0.00100 -0.00149 2.56703 R17 2.65518 0.00029 -0.00068 0.00060 -0.00009 2.65509 R18 2.05398 -0.00013 -0.00074 -0.00121 -0.00196 2.05202 R19 2.66255 -0.00085 0.00061 -0.00108 -0.00047 2.66208 R20 2.05176 -0.00009 0.00054 0.00038 0.00092 2.05268 R21 2.65948 0.00036 -0.00096 0.00014 -0.00082 2.65866 R22 2.05356 0.00001 0.00004 0.00007 0.00012 2.05368 R23 2.65621 0.00021 0.00065 0.00045 0.00110 2.65731 R24 2.05156 -0.00001 0.00000 -0.00007 -0.00008 2.05148 R25 2.05138 -0.00006 -0.00006 -0.00006 -0.00011 2.05126 A1 1.15358 -0.00033 -0.00292 -0.00129 -0.00422 1.14936 A2 2.14100 0.00028 0.00231 0.00134 0.00361 2.14462 A3 1.50212 -0.00025 -0.00203 -0.00174 -0.00376 1.49836 A4 1.51754 -0.00017 -0.00280 0.00290 0.00011 1.51765 A5 1.99026 0.00003 -0.00035 -0.00033 -0.00069 1.98957 A6 1.99311 -0.00011 -0.00253 -0.00072 -0.00325 1.98986 A7 1.73155 0.00057 0.00397 0.00218 0.00616 1.73771 A8 1.93328 0.00004 -0.00034 -0.00208 -0.00243 1.93085 A9 1.92922 0.00025 0.00270 0.00012 0.00281 1.93202 A10 1.80073 0.00016 -0.00001 0.00430 0.00427 1.80500 A11 1.99400 0.00024 0.00030 0.00054 0.00081 1.99481 A12 1.85456 -0.00044 -0.00070 -0.00063 -0.00132 1.85324 A13 1.95744 -0.00005 -0.00102 -0.00057 -0.00160 1.95584 A14 2.05629 -0.00058 -0.00235 -0.00090 -0.00322 2.05306 A15 1.87000 -0.00031 0.00005 -0.00090 -0.00084 1.86916 A16 1.77547 0.00024 0.00151 -0.00037 0.00113 1.77660 A17 2.08205 0.00003 -0.00106 0.00085 -0.00022 2.08183 A18 2.02009 -0.00042 -0.00208 -0.00349 -0.00558 2.01451 A19 2.16362 0.00040 0.00541 0.00117 0.00657 2.17018 A20 2.03334 -0.00022 -0.00090 -0.00115 -0.00207 2.03127 A21 2.06629 -0.00001 -0.00132 0.00032 -0.00102 2.06527 A22 2.09007 -0.00050 0.00265 -0.00149 0.00113 2.09120 A23 2.11990 0.00025 -0.00369 0.00030 -0.00338 2.11652 A24 2.07240 0.00026 0.00122 0.00100 0.00222 2.07462 A25 2.13723 -0.00028 -0.00083 -0.00116 -0.00198 2.13525 A26 2.02247 0.00035 -0.00164 0.00147 -0.00019 2.02228 A27 2.12346 -0.00006 0.00249 -0.00034 0.00216 2.12562 A28 2.07283 0.00016 -0.00002 0.00050 0.00047 2.07330 A29 2.09329 -0.00021 0.00124 -0.00060 0.00064 2.09393 A30 2.11706 0.00005 -0.00122 0.00011 -0.00111 2.11595 A31 2.07397 0.00008 0.00048 0.00038 0.00086 2.07483 A32 2.10462 -0.00008 -0.00104 -0.00036 -0.00139 2.10323 A33 2.10459 0.00000 0.00056 -0.00002 0.00053 2.10513 A34 2.07521 -0.00023 0.00003 -0.00070 -0.00067 2.07454 A35 2.11675 0.00018 -0.00003 0.00058 0.00056 2.11730 A36 2.09123 0.00005 0.00000 0.00012 0.00012 2.09134 A37 2.13471 0.00002 -0.00088 0.00001 -0.00088 2.13383 A38 2.03088 0.00004 0.00100 0.00037 0.00138 2.03225 A39 2.11759 -0.00006 -0.00011 -0.00038 -0.00050 2.11710 A40 2.42555 -0.00008 -0.00174 -0.00143 -0.00321 2.42234 A41 4.13538 -0.00032 -0.00284 -0.00120 -0.00404 4.13134 A42 3.14922 -0.00005 -0.00075 -0.00047 -0.00121 3.14800 A43 3.07500 0.00025 0.00162 0.00023 0.00186 3.07686 A44 3.07020 0.00029 0.00182 0.00142 0.00324 3.07344 D1 -1.93810 0.00018 -0.00299 0.00563 0.00262 -1.93547 D2 2.00816 -0.00009 -0.00039 0.00590 0.00551 2.01367 D3 0.02559 -0.00001 -0.00174 0.00599 0.00425 0.02984 D4 -0.09280 0.00021 0.00705 -0.00551 0.00156 -0.09124 D5 1.37028 -0.00019 0.00210 -0.00337 -0.00128 1.36901 D6 -0.03985 -0.00004 0.00102 -0.00461 -0.00358 -0.04343 D7 0.04668 -0.00026 -0.00580 0.00018 -0.00563 0.04105 D8 -1.40803 0.00019 -0.00129 0.00054 -0.00074 -1.40877 D9 -0.01861 -0.00005 0.00001 -0.00867 -0.00867 -0.02728 D10 -1.09811 -0.00020 -0.00046 -0.01105 -0.01151 -1.10963 D11 1.04969 0.00012 0.00238 -0.00985 -0.00747 1.04222 D12 -0.05921 0.00008 0.00485 -0.01129 -0.00645 -0.06565 D13 3.12640 0.00001 0.00052 -0.00624 -0.00573 3.12068 D14 0.93915 0.00031 0.00750 -0.01092 -0.00342 0.93572 D15 -2.15843 0.00024 0.00317 -0.00587 -0.00270 -2.16113 D16 2.00890 0.00020 0.00588 -0.01095 -0.00506 2.00384 D17 -1.08867 0.00013 0.00155 -0.00590 -0.00434 -1.09301 D18 3.07476 0.00013 0.00560 -0.01082 -0.00523 3.06953 D19 -0.02282 0.00006 0.00127 -0.00577 -0.00451 -0.02733 D20 -2.13585 0.00006 0.00588 -0.01115 -0.00528 -2.14114 D21 1.04976 -0.00001 0.00155 -0.00610 -0.00457 1.04519 D22 -1.06129 -0.00009 0.00406 -0.01237 -0.00831 -1.06960 D23 2.12432 -0.00016 -0.00027 -0.00732 -0.00759 2.11673 D24 0.24765 -0.00019 -0.00771 0.00677 -0.00090 0.24675 D25 -0.38945 0.00005 0.00580 -0.00387 0.00195 -0.38751 D26 0.34719 -0.00005 -0.00441 -0.00074 -0.00518 0.34201 D27 -0.15925 0.00022 0.00498 0.00312 0.00806 -0.15119 D28 -3.09469 -0.00011 -0.00346 0.00219 -0.00130 -3.09599 D29 0.05284 -0.00012 -0.00546 0.00683 0.00134 0.05418 D30 0.00408 -0.00004 0.00059 -0.00274 -0.00214 0.00193 D31 -3.13158 -0.00005 -0.00141 0.00190 0.00050 -3.13108 D32 3.09789 0.00003 0.00447 -0.00649 -0.00203 3.09586 D33 -0.04173 0.00002 0.00388 -0.00451 -0.00064 -0.04237 D34 -0.00012 -0.00002 0.00014 -0.00143 -0.00129 -0.00141 D35 -3.13974 -0.00003 -0.00046 0.00055 0.00010 -3.13964 D36 -0.00373 0.00005 -0.00098 0.00415 0.00317 -0.00056 D37 3.13701 0.00007 0.00036 0.00443 0.00479 -3.14138 D38 3.13159 0.00006 0.00111 -0.00075 0.00036 3.13194 D39 -0.01086 0.00008 0.00244 -0.00047 0.00198 -0.00888 D40 -0.01924 0.00010 0.00373 0.00256 0.00627 -0.01298 D41 3.12824 0.00009 0.00177 0.00716 0.00891 3.13715 D42 -0.00056 0.00000 0.00063 -0.00139 -0.00076 -0.00133 D43 -3.14009 -0.00004 0.00043 -0.00132 -0.00089 -3.14098 D44 -3.14129 -0.00003 -0.00073 -0.00168 -0.00241 3.13948 D45 0.00236 -0.00007 -0.00093 -0.00160 -0.00253 -0.00017 D46 0.00424 -0.00005 0.00005 -0.00248 -0.00244 0.00181 D47 -3.13816 -0.00004 -0.00044 -0.00109 -0.00154 -3.13970 D48 -3.13941 -0.00001 0.00024 -0.00256 -0.00231 3.14146 D49 0.00137 0.00000 -0.00025 -0.00117 -0.00142 -0.00005 D50 -0.00404 0.00006 -0.00045 0.00404 0.00358 -0.00045 D51 3.13548 0.00007 0.00018 0.00195 0.00213 3.13761 D52 3.13836 0.00005 0.00003 0.00267 0.00270 3.14106 D53 -0.00531 0.00006 0.00066 0.00059 0.00125 -0.00406 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.028409 0.001800 NO RMS Displacement 0.006468 0.001200 NO Predicted change in Energy=-1.190123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:51:49 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.035188 -0.767399 0.066815 2 47 0 0.064610 0.121740 2.809517 3 47 0 2.380726 -0.948054 1.355683 4 47 0 2.474845 -0.654320 4.211371 5 47 0 0.049060 -0.811704 5.494377 6 47 0 -2.375007 -0.348181 4.288072 7 47 0 -2.428195 -0.521774 1.405152 8 7 0 0.231065 2.506750 2.452722 9 6 0 0.327097 2.995646 1.188767 10 6 0 0.480237 4.366736 0.922832 11 6 0 0.535409 5.265887 2.005861 12 6 0 0.433697 4.760109 3.314758 13 6 0 0.282650 3.373984 3.497004 14 1 0 0.652741 6.332239 1.832146 15 1 0 0.269933 2.261120 0.391055 16 1 0 0.552975 4.715702 -0.103242 17 1 0 0.469633 5.417429 4.177983 18 1 0 0.204093 2.940900 4.489242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.884950 0.000000 3 Ag 2.744168 2.936406 0.000000 4 Ag 4.846689 2.894252 2.872297 0.000000 5 Ag 5.428396 2.842540 4.752267 2.748692 0.000000 6 Ag 4.844534 2.891139 5.619231 4.860110 2.747022 7 Ag 2.752810 2.932649 4.828031 5.650861 4.789844 8 N 4.059986 2.417288 4.214286 4.256731 4.505211 9 C 3.943416 3.309844 4.449497 5.203001 5.754259 10 C 5.230465 4.663938 5.660937 6.324868 6.921067 11 C 6.362862 5.227788 6.514675 6.608672 7.024485 12 C 6.428244 4.680381 6.341295 5.855446 5.995314 13 C 5.386861 3.331258 5.259961 4.641474 4.643711 14 H 7.348094 6.314384 7.497707 7.602157 8.050608 15 H 3.061070 3.235439 3.960398 5.287367 5.961118 16 H 5.517177 5.461424 6.127583 7.151686 7.882860 17 H 7.443698 5.484622 7.220598 6.394383 6.380586 18 H 5.776383 3.284601 5.448017 4.261354 3.887978 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.888631 0.000000 8 N 4.279107 4.164255 0.000000 9 C 5.299834 4.473333 1.358611 0.000000 10 C 6.458150 5.708690 2.421197 1.405012 0.000000 11 C 6.722855 6.529994 2.811610 2.421783 1.408712 12 C 5.910228 6.303595 2.421115 2.764875 2.424504 13 C 4.641492 5.186662 1.358412 2.339460 2.766036 14 H 7.734782 7.526751 3.898370 3.413624 2.172513 15 H 5.384320 4.006593 2.076612 1.085883 2.181888 16 H 7.314344 6.212390 3.393530 2.163076 1.086230 17 H 6.430114 7.166599 3.391976 3.849775 3.420538 18 H 4.184529 5.332041 2.082458 3.303220 3.850785 11 12 13 14 15 11 C 0.000000 12 C 1.406900 0.000000 13 C 2.422125 1.406190 0.000000 14 H 1.086761 2.172029 3.414673 0.000000 15 H 3.421506 3.849651 3.299326 4.335585 0.000000 16 H 2.179754 3.420369 3.851630 2.523662 2.519805 17 H 2.178395 1.085596 2.162028 2.524551 4.933863 18 H 3.417969 2.177533 1.085481 4.331584 4.154706 16 17 18 16 H 0.000000 17 H 4.339154 0.000000 18 H 4.935843 2.510098 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.474004 0.043026 -1.238123 2 47 0 -0.033165 0.005070 0.188620 3 47 0 1.186988 -2.371658 -1.029933 4 47 0 -1.550691 -2.434206 -0.163159 5 47 0 -2.850980 -0.012621 -0.185066 6 47 0 -1.587959 2.425356 -0.100376 7 47 0 1.200769 2.453109 -0.852983 8 7 0 0.797051 -0.039392 2.458432 9 6 0 2.133983 -0.117088 2.687343 10 6 0 2.671113 -0.200363 3.982956 11 6 0 1.791445 -0.202649 5.083251 12 6 0 0.407066 -0.119903 4.846575 13 6 0 -0.051103 -0.039972 3.519525 14 1 0 2.176750 -0.265459 6.097472 15 1 0 2.767289 -0.102651 1.805381 16 1 0 3.746762 -0.260710 4.121642 17 1 0 -0.306051 -0.116777 5.665093 18 1 0 -1.110564 0.021628 3.291448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242947 0.1221676 0.0993279 Leave Link 202 at Wed Jul 16 12:52:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1940.6553790933 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:52:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19608. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:52:29 2008, MaxMem= 1009254400 cpu: 29.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:52:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9981.95347338292 Leave Link 401 at Wed Jul 16 12:53:01 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.85264925894 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85264925894 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.098 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=2.37D-04 MaxDP=7.16D-03 OVMax= 8.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.85289940369 Delta-E= -0.000250144757 Rises=F Damp=T DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85289940369 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.328D+01 0.428D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.323D+01 0.423D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=6.10D-03 DE=-2.50D-04 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85372145313 Delta-E= -0.000822049436 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85372145313 IErMin= 3 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.171D+01 0.222D+01 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.171D+01 0.221D+01 0.490D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=5.51D-04 DE=-8.22D-04 OVMax= 6.19D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.85372664100 Delta-E= -0.000005187872 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85372664100 IErMin= 4 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D+00 0.498D+00 0.209D+00 0.678D+00 Coeff: -0.384D+00 0.498D+00 0.209D+00 0.678D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=2.13D-04 DE=-5.19D-06 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.85372679552 Delta-E= -0.000000154517 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85372679552 IErMin= 5 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.496D-01 0.782D-01 0.459D+00 0.452D+00 Coeff: -0.391D-01 0.496D-01 0.782D-01 0.459D+00 0.452D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.26D-04 DE=-1.55D-07 OVMax= 1.39D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85372692241 Delta-E= -0.000000126890 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85372692241 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-01-0.381D-01 0.201D-01 0.187D+00 0.269D+00 0.534D+00 Coeff: 0.289D-01-0.381D-01 0.201D-01 0.187D+00 0.269D+00 0.534D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=2.51D-05 DE=-1.27D-07 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85372693373 Delta-E= -0.000000011325 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85372693373 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01-0.256D-01-0.156D-02 0.254D-01 0.706D-01 0.264D+00 Coeff-Com: 0.648D+00 Coeff: 0.197D-01-0.256D-01-0.156D-02 0.254D-01 0.706D-01 0.264D+00 Coeff: 0.648D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=1.07D-05 DE=-1.13D-08 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85372693546 Delta-E= -0.000000001729 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85372693546 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-02-0.108D-01-0.197D-02 0.737D-03 0.181D-01 0.959D-01 Coeff-Com: 0.360D+00 0.529D+00 Coeff: 0.828D-02-0.108D-01-0.197D-02 0.737D-03 0.181D-01 0.959D-01 Coeff: 0.360D+00 0.529D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=9.35D-06 DE=-1.73D-09 OVMax= 7.58D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.85372693630 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85372693630 IErMin= 9 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.224D-02-0.158D-03-0.480D-02-0.844D-02-0.233D-01 Coeff-Com: -0.467D-01 0.163D+00 0.920D+00 Coeff: -0.171D-02 0.224D-02-0.158D-03-0.480D-02-0.844D-02-0.233D-01 Coeff: -0.467D-01 0.163D+00 0.920D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=1.38D-05 DE=-8.39D-10 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85372693727 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85372693727 IErMin=10 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.604D-02 0.104D-02-0.188D-02-0.111D-01-0.537D-01 Coeff-Com: -0.209D+00-0.189D+00 0.387D+00 0.107D+01 Coeff: -0.464D-02 0.604D-02 0.104D-02-0.188D-02-0.111D-01-0.537D-01 Coeff: -0.209D+00-0.189D+00 0.387D+00 0.107D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=1.82D-05 DE=-9.66D-10 OVMax= 1.63D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.85372693827 Delta-E= -0.000000001006 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85372693827 IErMin=11 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.274D-02 0.103D-02 0.281D-02-0.753D-03-0.219D-01 Coeff-Com: -0.128D+00-0.281D+00-0.426D+00 0.772D+00 0.108D+01 Coeff: -0.211D-02 0.274D-02 0.103D-02 0.281D-02-0.753D-03-0.219D-01 Coeff: -0.128D+00-0.281D+00-0.426D+00 0.772D+00 0.108D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=2.35D-05 DE=-1.01D-09 OVMax= 2.11D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85372693913 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85372693913 IErMin=12 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.208D-02 0.139D-03 0.383D-02 0.784D-02 0.216D-01 Coeff-Com: 0.400D-01-0.955D-01-0.612D+00-0.113D+00 0.894D+00 0.853D+00 Coeff: 0.159D-02-0.208D-02 0.139D-03 0.383D-02 0.784D-02 0.216D-01 Coeff: 0.400D-01-0.955D-01-0.612D+00-0.113D+00 0.894D+00 0.853D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=1.92D-05 DE=-8.59D-10 OVMax= 1.73D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85372693948 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85372693948 IErMin=13 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.213D-02-0.236D-03 0.143D-02 0.496D-02 0.202D-01 Coeff-Com: 0.619D-01 0.383D-01-0.233D+00-0.329D+00 0.206D+00 0.502D+00 Coeff-Com: 0.728D+00 Coeff: 0.163D-02-0.213D-02-0.236D-03 0.143D-02 0.496D-02 0.202D-01 Coeff: 0.619D-01 0.383D-01-0.233D+00-0.329D+00 0.206D+00 0.502D+00 Coeff: 0.728D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=7.61D-06 DE=-3.44D-10 OVMax= 6.74D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85372693952 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85372693952 IErMin=14 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 6.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-04-0.801D-04-0.990D-04-0.624D-03-0.649D-03 0.235D-03 Coeff-Com: 0.746D-02 0.402D-01 0.111D+00-0.776D-01-0.173D+00-0.872D-01 Coeff-Com: 0.250D+00 0.931D+00 Coeff: 0.631D-04-0.801D-04-0.990D-04-0.624D-03-0.649D-03 0.235D-03 Coeff: 0.746D-02 0.402D-01 0.111D+00-0.776D-01-0.173D+00-0.872D-01 Coeff: 0.250D+00 0.931D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=1.71D-06 DE=-4.73D-11 OVMax= 1.22D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85372693953 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85372693953 IErMin=15 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 8.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.228D-03-0.234D-04-0.540D-03-0.101D-02-0.262D-02 Coeff-Com: -0.364D-02 0.179D-01 0.948D-01-0.487D-02-0.131D+00-0.119D+00 Coeff-Com: 0.419D-01 0.553D+00 0.555D+00 Coeff: -0.174D-03 0.228D-03-0.234D-04-0.540D-03-0.101D-02-0.262D-02 Coeff: -0.364D-02 0.179D-01 0.948D-01-0.487D-02-0.131D+00-0.119D+00 Coeff: 0.419D-01 0.553D+00 0.555D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=7.71D-07 DE=-1.36D-12 OVMax= 6.27D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85372693953 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.35D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85372693953 IErMin=16 ErrMin= 9.35D-09 ErrMax= 9.35D-09 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.883D-04 0.987D-05-0.629D-04-0.205D-03-0.862D-03 Coeff-Com: -0.251D-02-0.104D-02 0.974D-02 0.114D-01-0.105D-01-0.198D-01 Coeff-Com: -0.332D-01 0.277D-02 0.167D+00 0.878D+00 Coeff: -0.677D-04 0.883D-04 0.987D-05-0.629D-04-0.205D-03-0.862D-03 Coeff: -0.251D-02-0.104D-02 0.974D-02 0.114D-01-0.105D-01-0.198D-01 Coeff: -0.332D-01 0.277D-02 0.167D+00 0.878D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=2.34D-07 DE=-1.36D-12 OVMax= 1.69D-06 SCF Done: E(UB+HF-LYP) = -1268.85372694 A.U. after 16 cycles Convg = 0.5745D-08 -V/T = 3.0312 S**2 = 0.7569 KE= 6.246689512769D+02 PE=-6.650882379836D+03 EE= 2.816704322526D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 12:57:43 2008, MaxMem= 1009254400 cpu: 1080.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19608. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:58:07 2008, MaxMem= 1009254400 cpu: 49.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:58:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:59:44 2008, MaxMem= 1009254400 cpu: 301.0 (Enter /share/apps//g03/l716.exe) Dipole = 5.59696953D-01-8.23998124D-02 1.99805152D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000246747 -0.001201179 0.000255820 2 47 -0.000104795 0.000421565 -0.002063684 3 47 0.000404091 0.000074356 -0.000426874 4 47 0.001848463 -0.000189753 0.000785178 5 47 -0.000298756 0.000108872 0.000368287 6 47 -0.001362291 -0.000116755 0.000350091 7 47 -0.000562796 0.000142331 -0.000216079 8 7 0.000452645 -0.000052409 0.001126588 9 6 -0.000945209 -0.000319710 0.000617339 10 6 0.000093019 0.000915797 0.000050368 11 6 -0.000057940 -0.000182623 -0.001099038 12 6 -0.000166912 -0.000178322 0.000718626 13 6 0.000403644 0.000234363 -0.000472543 14 1 0.000046317 -0.000017369 0.000074661 15 1 0.000626479 0.000740513 -0.000402592 16 1 -0.000055065 -0.000320823 0.000334566 17 1 0.000018861 -0.000038543 0.000049845 18 1 -0.000093007 -0.000020310 -0.000050558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063684 RMS 0.000614026 Leave Link 716 at Wed Jul 16 12:59:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001129752 RMS 0.000271243 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Trust test= 1.50D+00 RLast= 6.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00353 0.00629 0.00830 0.01079 0.01323 Eigenvalues --- 0.01784 0.01970 0.02002 0.02112 0.02149 Eigenvalues --- 0.02151 0.02230 0.02414 0.02766 0.03139 Eigenvalues --- 0.03917 0.07046 0.07503 0.07889 0.09021 Eigenvalues --- 0.09815 0.10301 0.12032 0.12715 0.13028 Eigenvalues --- 0.14070 0.15063 0.15692 0.16001 0.16046 Eigenvalues --- 0.16107 0.16391 0.18160 0.20894 0.21746 Eigenvalues --- 0.22103 0.24655 0.34940 0.35027 0.35201 Eigenvalues --- 0.35349 0.36126 0.39790 0.42829 0.44846 Eigenvalues --- 0.46348 0.48177 0.521631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.56098395D-04. Quartic linear search produced a step of 0.49245. Iteration 1 RMS(Cart)= 0.02083642 RMS(Int)= 0.00017057 Iteration 2 RMS(Cart)= 0.00020568 RMS(Int)= 0.00004359 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.45177 -0.00039 -0.00069 -0.00930 -0.01009 5.44168 R2 5.18573 0.00022 0.00691 0.00683 0.01379 5.19951 R3 5.20206 0.00019 0.00473 -0.00115 0.00359 5.20565 R4 5.78458 0.00088 0.01280 -0.02219 -0.00935 5.77524 R5 5.54900 0.00018 0.00650 -0.01033 -0.00387 5.54514 R6 5.46934 0.00113 0.01295 0.01031 0.02324 5.49259 R7 5.37162 -0.00015 0.00104 -0.00834 -0.00730 5.36432 R8 5.46346 0.00087 0.01037 0.00531 0.01568 5.47915 R9 5.54190 0.00040 0.00599 0.00204 0.00801 5.54991 R10 4.56801 -0.00019 -0.00540 -0.00090 -0.00633 4.56168 R11 5.42786 0.00045 0.00421 0.00690 0.01114 5.43899 R12 5.19427 0.00088 0.00798 0.00167 0.00966 5.20393 R13 5.19112 0.00061 0.00664 0.00159 0.00823 5.19935 R14 5.45872 0.00009 0.00084 -0.00060 0.00025 5.45897 R15 2.56740 -0.00007 0.00008 0.00022 0.00031 2.56771 R16 2.56703 -0.00019 -0.00073 -0.00018 -0.00093 2.56610 R17 2.65509 0.00025 -0.00004 0.00032 0.00027 2.65536 R18 2.05202 0.00048 -0.00096 0.00259 0.00168 2.05370 R19 2.66208 -0.00056 -0.00023 -0.00027 -0.00049 2.66159 R20 2.05268 -0.00042 0.00045 -0.00162 -0.00117 2.05151 R21 2.65866 0.00061 -0.00041 0.00145 0.00106 2.65972 R22 2.05368 -0.00002 0.00006 -0.00010 -0.00004 2.05364 R23 2.65731 -0.00010 0.00054 -0.00029 0.00025 2.65757 R24 2.05148 0.00001 -0.00004 0.00008 0.00004 2.05152 R25 2.05126 -0.00003 -0.00006 -0.00005 -0.00010 2.05116 A1 1.14936 -0.00026 -0.00208 0.00051 -0.00165 1.14771 A2 2.14462 0.00023 0.00178 0.00188 0.00363 2.14825 A3 1.49836 -0.00020 -0.00185 0.00636 0.00448 1.50284 A4 1.51765 -0.00013 0.00005 -0.01160 -0.01163 1.50601 A5 1.98957 0.00002 -0.00034 0.00339 0.00306 1.99263 A6 1.98986 -0.00009 -0.00160 0.00088 -0.00071 1.98915 A7 1.73771 0.00059 0.00303 0.00161 0.00453 1.74224 A8 1.93085 0.00003 -0.00120 0.00639 0.00516 1.93600 A9 1.93202 0.00014 0.00138 0.00523 0.00663 1.93866 A10 1.80500 0.00020 0.00210 -0.00918 -0.00721 1.79779 A11 1.99481 0.00014 0.00040 0.00065 0.00102 1.99583 A12 1.85324 -0.00039 -0.00065 -0.00599 -0.00660 1.84664 A13 1.95584 -0.00003 -0.00079 0.00051 -0.00028 1.95556 A14 2.05306 -0.00055 -0.00159 -0.00808 -0.00957 2.04349 A15 1.86916 -0.00027 -0.00041 -0.00164 -0.00197 1.86719 A16 1.77660 0.00026 0.00056 0.00480 0.00530 1.78190 A17 2.08183 0.00004 -0.00011 -0.00034 -0.00049 2.08133 A18 2.01451 -0.00035 -0.00275 -0.00098 -0.00379 2.01072 A19 2.17018 0.00032 0.00323 0.00503 0.00824 2.17842 A20 2.03127 -0.00017 -0.00102 -0.00158 -0.00260 2.02867 A21 2.06527 -0.00004 -0.00050 0.00028 -0.00024 2.06502 A22 2.09120 -0.00044 0.00056 -0.00464 -0.00424 2.08696 A23 2.11652 0.00054 -0.00166 0.00607 0.00450 2.12102 A24 2.07462 -0.00010 0.00109 -0.00113 0.00000 2.07462 A25 2.13525 0.00005 -0.00098 0.00097 -0.00003 2.13522 A26 2.02228 0.00027 -0.00009 0.00005 -0.00015 2.02213 A27 2.12562 -0.00031 0.00106 -0.00088 0.00020 2.12582 A28 2.07330 0.00007 0.00023 -0.00020 0.00002 2.07332 A29 2.09393 -0.00025 0.00032 -0.00107 -0.00076 2.09318 A30 2.11595 0.00018 -0.00055 0.00128 0.00073 2.11669 A31 2.07483 -0.00006 0.00042 -0.00038 0.00005 2.07489 A32 2.10323 0.00009 -0.00069 0.00073 0.00003 2.10326 A33 2.10513 -0.00003 0.00026 -0.00035 -0.00009 2.10504 A34 2.07454 -0.00014 -0.00033 -0.00016 -0.00049 2.07405 A35 2.11730 0.00012 0.00027 0.00031 0.00059 2.11789 A36 2.09134 0.00002 0.00006 -0.00015 -0.00010 2.09124 A37 2.13383 0.00018 -0.00043 0.00089 0.00043 2.13426 A38 2.03225 -0.00013 0.00068 -0.00089 -0.00020 2.03205 A39 2.11710 -0.00005 -0.00025 0.00002 -0.00022 2.11687 A40 2.42234 -0.00015 -0.00158 0.00463 0.00291 2.42526 A41 4.13134 -0.00027 -0.00199 -0.00261 -0.00457 4.12677 A42 3.14800 -0.00003 -0.00060 0.00054 -0.00005 3.14795 A43 3.07686 0.00024 0.00092 0.00435 0.00520 3.08206 A44 3.07344 0.00027 0.00160 0.00331 0.00486 3.07830 D1 -1.93547 0.00011 0.00129 -0.01572 -0.01446 -1.94994 D2 2.01367 -0.00003 0.00271 -0.02115 -0.01847 1.99520 D3 0.02984 -0.00001 0.00209 -0.02049 -0.01846 0.01138 D4 -0.09124 0.00020 0.00077 0.01420 0.01500 -0.07624 D5 1.36901 -0.00012 -0.00063 0.00419 0.00346 1.37246 D6 -0.04343 -0.00004 -0.00176 0.01047 0.00873 -0.03471 D7 0.04105 -0.00025 -0.00277 -0.00213 -0.00492 0.03613 D8 -1.40877 0.00011 -0.00037 -0.00187 -0.00210 -1.41087 D9 -0.02728 -0.00006 -0.00427 0.03055 0.02629 -0.00099 D10 -1.10963 -0.00019 -0.00567 0.03552 0.02989 -1.07974 D11 1.04222 0.00008 -0.00368 0.03812 0.03446 1.07668 D12 -0.06565 0.00009 -0.00317 0.03821 0.03503 -0.03062 D13 3.12068 0.00002 -0.00282 0.03037 0.02756 -3.13495 D14 0.93572 0.00027 -0.00169 0.04147 0.03973 0.97545 D15 -2.16113 0.00020 -0.00133 0.03364 0.03225 -2.12888 D16 2.00384 0.00023 -0.00249 0.04052 0.03797 2.04181 D17 -1.09301 0.00016 -0.00214 0.03269 0.03050 -1.06251 D18 3.06953 0.00013 -0.00258 0.03767 0.03508 3.10461 D19 -0.02733 0.00005 -0.00222 0.02983 0.02761 0.00028 D20 -2.14114 0.00003 -0.00260 0.03712 0.03452 -2.10662 D21 1.04519 -0.00004 -0.00225 0.02928 0.02705 1.07224 D22 -1.06960 -0.00004 -0.00409 0.03721 0.03312 -1.03648 D23 2.11673 -0.00011 -0.00374 0.02938 0.02564 2.14238 D24 0.24675 -0.00016 -0.00044 -0.02070 -0.02109 0.22566 D25 -0.38751 0.00004 0.00096 0.01525 0.01624 -0.37127 D26 0.34201 -0.00003 -0.00255 -0.00363 -0.00623 0.33578 D27 -0.15119 0.00020 0.00397 -0.00279 0.00116 -0.15002 D28 -3.09599 -0.00008 -0.00064 -0.00553 -0.00615 -3.10214 D29 0.05418 -0.00015 0.00066 -0.02224 -0.02159 0.03259 D30 0.00193 0.00001 -0.00106 0.00231 0.00124 0.00318 D31 -3.13108 -0.00007 0.00025 -0.01441 -0.01419 3.13791 D32 3.09586 0.00008 -0.00100 0.01305 0.01206 3.10792 D33 -0.04237 0.00001 -0.00032 0.00576 0.00545 -0.03692 D34 -0.00141 0.00002 -0.00064 0.00538 0.00475 0.00334 D35 -3.13964 -0.00005 0.00005 -0.00191 -0.00186 -3.14151 D36 -0.00056 -0.00003 0.00156 -0.00640 -0.00484 -0.00540 D37 -3.14138 -0.00003 0.00236 -0.01059 -0.00824 3.13356 D38 3.13194 0.00006 0.00018 0.01130 0.01151 -3.13974 D39 -0.00888 0.00005 0.00098 0.00710 0.00810 -0.00077 D40 -0.01298 0.00014 0.00309 -0.01065 -0.00752 -0.02050 D41 3.13715 0.00006 0.00439 -0.02727 -0.02287 3.11428 D42 -0.00133 0.00002 -0.00038 0.00286 0.00249 0.00116 D43 -3.14098 -0.00001 -0.00044 0.00012 -0.00032 -3.14130 D44 3.13948 0.00002 -0.00119 0.00711 0.00594 -3.13776 D45 -0.00017 -0.00001 -0.00125 0.00437 0.00313 0.00296 D46 0.00181 0.00001 -0.00120 0.00429 0.00309 0.00490 D47 -3.13970 -0.00001 -0.00076 0.00092 0.00016 -3.13954 D48 3.14146 0.00004 -0.00114 0.00704 0.00590 -3.13583 D49 -0.00005 0.00002 -0.00070 0.00367 0.00297 0.00292 D50 -0.00045 -0.00003 0.00176 -0.00869 -0.00693 -0.00738 D51 3.13761 0.00005 0.00105 -0.00105 0.00001 3.13762 D52 3.14106 -0.00001 0.00133 -0.00537 -0.00404 3.13702 D53 -0.00406 0.00007 0.00061 0.00227 0.00289 -0.00117 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.095643 0.001800 NO RMS Displacement 0.020867 0.001200 NO Predicted change in Energy=-5.081677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:00:05 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.014374 -0.769542 0.065690 2 47 0 0.062133 0.120858 2.803116 3 47 0 2.400801 -0.927752 1.374299 4 47 0 2.469587 -0.649140 4.238147 5 47 0 0.020980 -0.794729 5.489768 6 47 0 -2.399840 -0.344157 4.262292 7 47 0 -2.423487 -0.527325 1.379439 8 7 0 0.237013 2.503373 2.456501 9 6 0 0.304646 2.993776 1.191118 10 6 0 0.454060 4.365084 0.923430 11 6 0 0.529943 5.263196 2.005731 12 6 0 0.454955 4.756053 3.316506 13 6 0 0.312812 3.369016 3.499990 14 1 0 0.645269 6.329533 1.830725 15 1 0 0.242649 2.258041 0.393672 16 1 0 0.511256 4.713485 -0.103168 17 1 0 0.507275 5.412239 4.179782 18 1 0 0.254705 2.934801 4.493081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.879612 0.000000 3 Ag 2.751464 2.934360 0.000000 4 Ag 4.857361 2.906552 2.878190 0.000000 5 Ag 5.424252 2.838678 4.755873 2.753803 0.000000 6 Ag 4.845913 2.899439 5.632694 4.879028 2.751378 7 Ag 2.754711 2.936888 4.840880 5.668265 4.789753 8 N 4.060928 2.413939 4.198304 4.254055 4.486073 9 C 3.940929 3.303182 4.450371 5.219405 5.736866 10 C 5.226808 4.658356 5.657490 6.339727 6.903816 11 C 6.360343 5.224778 6.498204 6.610720 7.006854 12 C 6.428085 4.680055 6.313804 5.841599 5.976837 13 C 5.387868 3.331516 5.228812 4.619755 4.623976 14 H 7.344885 6.311357 7.480534 7.604320 8.033270 15 H 3.056124 3.225765 3.970960 5.309515 5.944640 16 H 5.510751 5.453477 6.129995 7.172156 7.865222 17 H 7.443943 5.485624 7.186909 6.371373 6.362311 18 H 5.778957 3.288060 5.408497 4.220821 3.867480 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.888764 0.000000 8 N 4.280455 4.174141 0.000000 9 C 5.280923 4.458288 1.358773 0.000000 10 C 6.439697 5.694197 2.421443 1.405157 0.000000 11 C 6.717001 6.530324 2.811695 2.421698 1.408453 12 C 5.920853 6.320739 2.421090 2.765047 2.424804 13 C 4.661248 5.212057 1.357922 2.339179 2.766002 14 H 7.728088 7.525784 3.898432 3.413560 2.172281 15 H 5.359142 3.979734 2.077374 1.086771 2.182880 16 H 7.287761 6.186835 3.392891 2.162235 1.085613 17 H 6.449358 7.190946 3.391791 3.849952 3.420993 18 H 4.225096 5.371573 2.081851 3.302867 3.850696 11 12 13 14 15 11 C 0.000000 12 C 1.407461 0.000000 13 C 2.422370 1.406323 0.000000 14 H 1.086739 2.172464 3.414913 0.000000 15 H 3.422314 3.850727 3.299758 4.336389 0.000000 16 H 2.179446 3.420402 3.850938 2.523789 2.519564 17 H 2.179271 1.085616 2.162104 2.525576 4.934939 18 H 3.418200 2.177473 1.085426 4.331845 4.154914 16 17 18 16 H 0.000000 17 H 4.339577 0.000000 18 H 4.935082 2.509910 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.481105 -0.036100 -1.224223 2 47 0 -0.031293 0.004051 0.182337 3 47 0 1.108396 -2.412783 -1.030301 4 47 0 -1.647022 -2.381713 -0.199228 5 47 0 -2.843067 0.098790 -0.195872 6 47 0 -1.492786 2.493601 -0.087704 7 47 0 1.298774 2.420084 -0.827125 8 7 0 0.768716 -0.100645 2.457447 9 6 0 2.103390 -0.191455 2.695486 10 6 0 2.629524 -0.302571 3.993678 11 6 0 1.741522 -0.313733 5.086871 12 6 0 0.359257 -0.214714 4.840934 13 6 0 -0.087556 -0.114050 3.511284 14 1 0 2.118164 -0.398235 6.102745 15 1 0 2.743398 -0.179665 1.817237 16 1 0 3.702639 -0.380248 4.138406 17 1 0 -0.360568 -0.217463 5.653588 18 1 0 -1.144523 -0.039435 3.275906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1239917 0.1223632 0.0990298 Leave Link 202 at Wed Jul 16 13:00:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1939.7858397401 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:00:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4566 LenP2D= 19620. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:00:45 2008, MaxMem= 1009254400 cpu: 27.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:00:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9983.65992525635 Leave Link 401 at Wed Jul 16 13:01:17 2008, MaxMem= 1009254400 cpu: 42.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.85247734447 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85247734447 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.50D-04 MaxDP=5.71D-03 OVMax= 9.21D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.85278822538 Delta-E= -0.000310880909 Rises=F Damp=T DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85278822538 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.327D+01 0.427D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+01 0.421D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=4.94D-03 DE=-3.11D-04 OVMax= 2.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85382003646 Delta-E= -0.001031811073 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85382003646 IErMin= 3 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 9.89D-06 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.140D+01 0.182D+01 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D+01 0.181D+01 0.581D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=1.20D-03 DE=-1.03D-03 OVMax= 2.55D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85382299260 Delta-E= -0.000002956143 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85382299260 IErMin= 4 ErrMin= 8.87D-05 ErrMax= 8.87D-05 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 9.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D+00 0.501D+00 0.401D+00 0.485D+00 Coeff: -0.387D+00 0.501D+00 0.401D+00 0.485D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=4.83D-04 DE=-2.96D-06 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85382522003 Delta-E= -0.000002227431 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85382522003 IErMin= 5 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 4.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-02-0.784D-02 0.155D+00 0.270D+00 0.578D+00 Coeff: 0.461D-02-0.784D-02 0.155D+00 0.270D+00 0.578D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.14D-04 DE=-2.23D-06 OVMax= 7.65D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85382539540 Delta-E= -0.000000175372 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85382539540 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 3.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-01-0.558D-01 0.410D-01 0.940D-01 0.275D+00 0.603D+00 Coeff: 0.424D-01-0.558D-01 0.410D-01 0.940D-01 0.275D+00 0.603D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.02D-04 DE=-1.75D-07 OVMax= 7.10D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85382545362 Delta-E= -0.000000058219 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85382545362 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.27D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.261D-01 0.357D-02 0.134D-01 0.425D-01 0.296D+00 Coeff-Com: 0.651D+00 Coeff: 0.200D-01-0.261D-01 0.357D-02 0.134D-01 0.425D-01 0.296D+00 Coeff: 0.651D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=7.89D-05 DE=-5.82D-08 OVMax= 6.94D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85382549981 Delta-E= -0.000000046192 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85382549981 IErMin= 8 ErrMin= 9.52D-06 ErrMax= 9.52D-06 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 9.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.812D-02-0.810D-02-0.271D-01-0.879D-01-0.937D-01 Coeff-Com: 0.301D+00 0.914D+00 Coeff: -0.610D-02 0.812D-02-0.810D-02-0.271D-01-0.879D-01-0.937D-01 Coeff: 0.301D+00 0.914D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=1.13D-04 DE=-4.62D-08 OVMax= 1.01D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85382555562 Delta-E= -0.000000055801 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85382555562 IErMin= 9 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.374D-01-0.395D-02-0.338D-01-0.125D+00-0.447D+00 Coeff-Com: -0.631D+00 0.888D+00 0.134D+01 Coeff: -0.285D-01 0.374D-01-0.395D-02-0.338D-01-0.125D+00-0.447D+00 Coeff: -0.631D+00 0.888D+00 0.134D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=2.47D-04 DE=-5.58D-08 OVMax= 2.15D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85382563575 Delta-E= -0.000000080131 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85382563575 IErMin=10 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.284D-01 0.268D-02-0.978D-02-0.639D-01-0.331D+00 Coeff-Com: -0.767D+00 0.192D+00 0.120D+01 0.776D+00 Coeff: -0.217D-01 0.284D-01 0.268D-02-0.978D-02-0.639D-01-0.331D+00 Coeff: -0.767D+00 0.192D+00 0.120D+01 0.776D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.87D-04 DE=-8.01D-08 OVMax= 1.70D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85382566292 Delta-E= -0.000000027178 Rises=F Damp=F DIIS: error= 9.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85382566292 IErMin=11 ErrMin= 9.16D-07 ErrMax= 9.16D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-02 0.645D-02 0.261D-02 0.365D-02-0.299D-02-0.676D-01 Coeff-Com: -0.291D+00-0.939D-01 0.355D+00 0.393D+00 0.700D+00 Coeff: -0.496D-02 0.645D-02 0.261D-02 0.365D-02-0.299D-02-0.676D-01 Coeff: -0.291D+00-0.939D-01 0.355D+00 0.393D+00 0.700D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=4.69D-05 DE=-2.72D-08 OVMax= 4.27D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85382566444 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85382566444 IErMin=12 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.264D-02 0.964D-03 0.387D-02 0.125D-01 0.368D-01 Coeff-Com: 0.928D-02-0.100D+00-0.628D-01 0.619D-01 0.403D+00 0.636D+00 Coeff: 0.201D-02-0.264D-02 0.964D-03 0.387D-02 0.125D-01 0.368D-01 Coeff: 0.928D-02-0.100D+00-0.628D-01 0.619D-01 0.403D+00 0.636D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=8.80D-06 DE=-1.51D-09 OVMax= 6.82D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.85382566451 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85382566451 IErMin=13 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.219D-02 0.289D-03 0.177D-02 0.779D-02 0.274D-01 Coeff-Com: 0.341D-01-0.470D-01-0.724D-01-0.485D-02 0.154D+00 0.376D+00 Coeff-Com: 0.523D+00 Coeff: 0.167D-02-0.219D-02 0.289D-03 0.177D-02 0.779D-02 0.274D-01 Coeff: 0.341D-01-0.470D-01-0.724D-01-0.485D-02 0.154D+00 0.376D+00 Coeff: 0.523D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=2.04D-06 DE=-7.82D-11 OVMax= 1.42D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85382566452 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85382566452 IErMin=14 ErrMin= 9.68D-08 ErrMax= 9.68D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.230D-03-0.146D-03-0.171D-03-0.533D-04 0.237D-02 Coeff-Com: 0.108D-01 0.398D-02-0.124D-01-0.146D-01-0.366D-01-0.131D-01 Coeff-Com: 0.239D+00 0.821D+00 Coeff: 0.178D-03-0.230D-03-0.146D-03-0.171D-03-0.533D-04 0.237D-02 Coeff: 0.108D-01 0.398D-02-0.124D-01-0.146D-01-0.366D-01-0.131D-01 Coeff: 0.239D+00 0.821D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.14D-06 DE=-1.00D-11 OVMax= 4.00D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.85382566452 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.85382566452 IErMin=15 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-03 0.374D-03-0.154D-03-0.528D-03-0.188D-02-0.499D-02 Coeff-Com: -0.166D-02 0.143D-01 0.107D-01-0.892D-02-0.612D-01-0.100D+00 Coeff-Com: 0.276D-01 0.540D+00 0.587D+00 Coeff: -0.284D-03 0.374D-03-0.154D-03-0.528D-03-0.188D-02-0.499D-02 Coeff: -0.166D-02 0.143D-01 0.107D-01-0.892D-02-0.612D-01-0.100D+00 Coeff: 0.276D-01 0.540D+00 0.587D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=4.84D-07 DE= 3.18D-12 OVMax= 3.37D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85382566452 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1268.85382566452 IErMin=16 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 8.86D-14 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.185D-03-0.233D-04-0.184D-03-0.685D-03-0.235D-02 Coeff-Com: -0.262D-02 0.496D-02 0.639D-02-0.133D-02-0.171D-01-0.364D-01 Coeff-Com: -0.420D-01 0.570D-01 0.236D+00 0.798D+00 Coeff: -0.141D-03 0.185D-03-0.233D-04-0.184D-03-0.685D-03-0.235D-02 Coeff: -0.262D-02 0.496D-02 0.639D-02-0.133D-02-0.171D-01-0.364D-01 Coeff: -0.420D-01 0.570D-01 0.236D+00 0.798D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=1.39D-07 DE= 4.55D-13 OVMax= 5.81D-07 SCF Done: E(UB+HF-LYP) = -1268.85382566 A.U. after 16 cycles Convg = 0.3168D-08 -V/T = 3.0312 S**2 = 0.7569 KE= 6.246679345046D+02 PE=-6.649155421726D+03 EE= 2.815847821817D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 13:06:01 2008, MaxMem= 1009254400 cpu: 1085.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4566 LenP2D= 19620. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:06:24 2008, MaxMem= 1009254400 cpu: 47.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:06:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:08:01 2008, MaxMem= 1009254400 cpu: 301.3 (Enter /share/apps//g03/l716.exe) Dipole = 5.46891786D-01-1.21391735D-01 1.99895236D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012323 -0.001257418 0.000403438 2 47 -0.000007913 0.000214081 -0.001639245 3 47 -0.000009264 0.000075383 -0.000409971 4 47 0.001146424 -0.000148326 0.000586016 5 47 -0.000195382 0.000066559 0.000232070 6 47 -0.000801143 -0.000109597 0.000300107 7 47 -0.000267278 0.000169026 -0.000198017 8 7 0.000410228 -0.000039436 0.000430167 9 6 0.000363703 -0.000733395 0.000322360 10 6 0.000019824 0.000421259 0.000307678 11 6 -0.000091750 -0.000175038 -0.000518505 12 6 0.000201529 -0.000225754 0.000255880 13 6 -0.000625801 0.000608404 -0.000126330 14 1 -0.000055348 0.000016558 0.000077627 15 1 -0.000023897 0.001260614 0.000014692 16 1 -0.000202879 -0.000087469 -0.000046004 17 1 0.000088977 -0.000024025 -0.000004296 18 1 0.000062292 -0.000031426 0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639245 RMS 0.000463842 Leave Link 716 at Wed Jul 16 13:08:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000974537 RMS 0.000196192 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Trust test= 1.94D+00 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00572 0.00810 0.01017 0.01360 Eigenvalues --- 0.01807 0.01995 0.01999 0.02103 0.02126 Eigenvalues --- 0.02169 0.02236 0.02409 0.02691 0.03341 Eigenvalues --- 0.04191 0.07086 0.07518 0.07883 0.09044 Eigenvalues --- 0.09828 0.10294 0.12181 0.12688 0.13054 Eigenvalues --- 0.13923 0.15103 0.15547 0.16001 0.16057 Eigenvalues --- 0.16086 0.16391 0.18051 0.20643 0.21747 Eigenvalues --- 0.22117 0.24336 0.34909 0.35007 0.35158 Eigenvalues --- 0.35335 0.35652 0.39796 0.42757 0.44662 Eigenvalues --- 0.46046 0.47697 0.526021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.43733254D-04. Quartic linear search produced a step of 0.45824. Iteration 1 RMS(Cart)= 0.01877469 RMS(Int)= 0.00028840 Iteration 2 RMS(Cart)= 0.00022695 RMS(Int)= 0.00007464 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44168 -0.00036 -0.00462 0.00378 -0.00073 5.44094 R2 5.19951 -0.00008 0.00632 0.00076 0.00696 5.20648 R3 5.20565 0.00002 0.00165 0.00291 0.00458 5.21022 R4 5.77524 0.00097 -0.00428 0.12733 0.12302 5.89825 R5 5.54514 0.00005 -0.00177 0.01971 0.01796 5.56309 R6 5.49259 0.00074 0.01065 0.03596 0.04668 5.53927 R7 5.36432 -0.00003 -0.00334 0.00004 -0.00328 5.36104 R8 5.47915 0.00056 0.00719 0.02570 0.03293 5.51207 R9 5.54991 0.00021 0.00367 0.02624 0.02986 5.57977 R10 4.56168 -0.00004 -0.00290 -0.04373 -0.04659 4.51509 R11 5.43899 0.00033 0.00510 0.00193 0.00697 5.44596 R12 5.20393 0.00051 0.00443 0.01619 0.02059 5.22452 R13 5.19935 0.00032 0.00377 0.00994 0.01368 5.21303 R14 5.45897 0.00008 0.00012 -0.00331 -0.00321 5.45576 R15 2.56771 -0.00021 0.00014 -0.00031 -0.00014 2.56757 R16 2.56610 0.00019 -0.00042 0.00019 -0.00024 2.56586 R17 2.65536 0.00012 0.00013 -0.00001 0.00011 2.65547 R18 2.05370 -0.00007 0.00077 -0.00283 -0.00206 2.05164 R19 2.66159 -0.00035 -0.00022 -0.00092 -0.00115 2.66045 R20 2.05151 0.00001 -0.00053 0.00094 0.00040 2.05192 R21 2.65972 0.00015 0.00049 -0.00075 -0.00026 2.65946 R22 2.05364 0.00000 -0.00002 0.00008 0.00006 2.05370 R23 2.65757 -0.00021 0.00011 -0.00013 -0.00001 2.65755 R24 2.05152 -0.00002 0.00002 -0.00017 -0.00015 2.05137 R25 2.05116 0.00002 -0.00005 -0.00003 -0.00008 2.05107 A1 1.14771 -0.00024 -0.00076 -0.01494 -0.01573 1.13198 A2 2.14825 0.00018 0.00166 0.00970 0.01132 2.15957 A3 1.50284 -0.00011 0.00205 -0.00404 -0.00195 1.50090 A4 1.50601 -0.00017 -0.00533 -0.01014 -0.01544 1.49057 A5 1.99263 -0.00001 0.00140 -0.01034 -0.00910 1.98353 A6 1.98915 -0.00007 -0.00032 -0.01307 -0.01347 1.97568 A7 1.74224 0.00045 0.00208 0.02386 0.02587 1.76812 A8 1.93600 0.00000 0.00236 -0.01144 -0.00918 1.92682 A9 1.93866 0.00006 0.00304 -0.00339 -0.00042 1.93823 A10 1.79779 0.00021 -0.00330 0.01665 0.01326 1.81105 A11 1.99583 0.00005 0.00047 -0.00108 -0.00071 1.99512 A12 1.84664 -0.00019 -0.00303 0.00713 0.00408 1.85072 A13 1.95556 -0.00004 -0.00013 -0.00998 -0.01010 1.94546 A14 2.04349 -0.00036 -0.00438 0.00584 0.00151 2.04500 A15 1.86719 -0.00021 -0.00090 0.00017 -0.00065 1.86653 A16 1.78190 0.00015 0.00243 0.00522 0.00761 1.78951 A17 2.08133 0.00003 -0.00023 0.00014 -0.00021 2.08112 A18 2.01072 -0.00024 -0.00174 -0.01199 -0.01373 1.99699 A19 2.17842 0.00021 0.00378 0.01056 0.01433 2.19275 A20 2.02867 -0.00011 -0.00119 -0.00497 -0.00619 2.02248 A21 2.06502 -0.00005 -0.00011 -0.00503 -0.00529 2.05974 A22 2.08696 -0.00038 -0.00194 0.01120 0.00924 2.09619 A23 2.12102 0.00047 0.00206 -0.01242 -0.01038 2.11065 A24 2.07462 -0.00009 0.00000 0.00144 0.00142 2.07604 A25 2.13522 0.00000 -0.00002 -0.00185 -0.00187 2.13334 A26 2.02213 0.00028 -0.00007 0.00319 0.00305 2.02517 A27 2.12582 -0.00028 0.00009 -0.00124 -0.00115 2.12466 A28 2.07332 0.00008 0.00001 0.00098 0.00098 2.07429 A29 2.09318 -0.00017 -0.00035 -0.00061 -0.00096 2.09222 A30 2.11669 0.00008 0.00034 -0.00036 -0.00002 2.11667 A31 2.07489 -0.00002 0.00003 0.00044 0.00046 2.07534 A32 2.10326 0.00009 0.00002 -0.00028 -0.00027 2.10300 A33 2.10504 -0.00007 -0.00004 -0.00015 -0.00019 2.10485 A34 2.07405 -0.00004 -0.00023 -0.00038 -0.00062 2.07343 A35 2.11789 0.00002 0.00027 0.00033 0.00060 2.11849 A36 2.09124 0.00002 -0.00004 0.00007 0.00002 2.09127 A37 2.13426 0.00007 0.00020 -0.00052 -0.00034 2.13391 A38 2.03205 -0.00005 -0.00009 0.00095 0.00086 2.03291 A39 2.11687 -0.00002 -0.00010 -0.00041 -0.00051 2.11636 A40 2.42526 -0.00011 0.00133 -0.02350 -0.02230 2.40296 A41 4.12677 -0.00022 -0.00210 -0.01155 -0.01375 4.11302 A42 3.14795 -0.00005 -0.00002 -0.00401 -0.00404 3.14392 A43 3.08206 0.00014 0.00238 -0.00118 0.00128 3.08334 A44 3.07830 0.00020 0.00223 0.00246 0.00473 3.08303 D1 -1.94994 -0.00003 -0.00663 -0.01491 -0.02138 -1.97132 D2 1.99520 -0.00003 -0.00846 0.01135 0.00267 1.99787 D3 0.01138 -0.00001 -0.00846 0.00278 -0.00571 0.00567 D4 -0.07624 0.00017 0.00687 0.01881 0.02578 -0.05046 D5 1.37246 -0.00013 0.00158 0.00249 0.00402 1.37649 D6 -0.03471 -0.00004 0.00400 -0.00415 -0.00017 -0.03487 D7 0.03613 -0.00022 -0.00225 -0.02344 -0.02575 0.01038 D8 -1.41087 0.00005 -0.00096 -0.01043 -0.01116 -1.42203 D9 -0.00099 0.00002 0.01205 -0.00171 0.01018 0.00918 D10 -1.07974 -0.00006 0.01370 -0.00539 0.00820 -1.07154 D11 1.07668 0.00016 0.01579 0.00616 0.02195 1.09863 D12 -0.03062 0.00002 0.01605 -0.00682 0.00926 -0.02136 D13 -3.13495 -0.00007 0.01263 -0.01379 -0.00111 -3.13606 D14 0.97545 0.00012 0.01820 -0.00419 0.01411 0.98956 D15 -2.12888 0.00003 0.01478 -0.01116 0.00375 -2.12513 D16 2.04181 0.00013 0.01740 -0.00569 0.01180 2.05362 D17 -1.06251 0.00004 0.01398 -0.01266 0.00144 -1.06108 D18 3.10461 0.00007 0.01608 -0.00282 0.01330 3.11791 D19 0.00028 -0.00002 0.01265 -0.00979 0.00293 0.00321 D20 -2.10662 -0.00003 0.01582 -0.00301 0.01284 -2.09378 D21 1.07224 -0.00011 0.01240 -0.00998 0.00247 1.07471 D22 -1.03648 -0.00008 0.01518 -0.00815 0.00707 -1.02941 D23 2.14238 -0.00016 0.01175 -0.01512 -0.00330 2.13908 D24 0.22566 -0.00011 -0.00967 -0.00401 -0.01357 0.21208 D25 -0.37127 0.00001 0.00744 -0.01082 -0.00336 -0.37462 D26 0.33578 -0.00002 -0.00285 0.00772 0.00479 0.34057 D27 -0.15002 0.00016 0.00053 0.01171 0.01222 -0.13780 D28 -3.10214 -0.00017 -0.00282 -0.01062 -0.01340 -3.11554 D29 0.03259 -0.00001 -0.00989 0.00616 -0.00355 0.02905 D30 0.00318 -0.00007 0.00057 -0.00414 -0.00350 -0.00032 D31 3.13791 0.00009 -0.00650 0.01264 0.00636 -3.13891 D32 3.10792 -0.00001 0.00553 -0.00256 0.00285 3.11077 D33 -0.03692 0.00012 0.00250 0.00753 0.00996 -0.02696 D34 0.00334 -0.00009 0.00218 -0.00968 -0.00756 -0.00423 D35 -3.14151 0.00004 -0.00085 0.00040 -0.00046 3.14122 D36 -0.00540 0.00013 -0.00222 0.01051 0.00826 0.00286 D37 3.13356 0.00018 -0.00378 0.01642 0.01265 -3.13697 D38 -3.13974 -0.00004 0.00527 -0.00727 -0.00217 3.14128 D39 -0.00077 0.00001 0.00371 -0.00137 0.00223 0.00145 D40 -0.02050 -0.00002 -0.00345 -0.00230 -0.00570 -0.02620 D41 3.11428 0.00014 -0.01048 0.01438 0.00410 3.11838 D42 0.00116 -0.00003 0.00114 -0.00320 -0.00208 -0.00091 D43 -3.14130 -0.00002 -0.00015 -0.00048 -0.00061 3.14128 D44 -3.13776 -0.00008 0.00272 -0.00918 -0.00653 3.13889 D45 0.00296 -0.00007 0.00143 -0.00647 -0.00507 -0.00211 D46 0.00490 -0.00012 0.00142 -0.00966 -0.00822 -0.00332 D47 -3.13954 -0.00004 0.00007 -0.00208 -0.00199 -3.14154 D48 -3.13583 -0.00013 0.00270 -0.01238 -0.00968 3.13768 D49 0.00292 -0.00005 0.00136 -0.00480 -0.00346 -0.00054 D50 -0.00738 0.00019 -0.00317 0.01662 0.01345 0.00607 D51 3.13762 0.00005 0.00000 0.00605 0.00601 -3.13956 D52 3.13702 0.00011 -0.00185 0.00915 0.00732 -3.13885 D53 -0.00117 -0.00003 0.00132 -0.00142 -0.00012 -0.00129 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.102499 0.001800 NO RMS Displacement 0.018840 0.001200 NO Predicted change in Energy=-1.386538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:08:23 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.010715 -0.823782 0.082351 2 47 0 0.068936 0.143516 2.793056 3 47 0 2.412289 -0.951728 1.387545 4 47 0 2.486168 -0.644294 4.252024 5 47 0 0.011736 -0.767898 5.478998 6 47 0 -2.416078 -0.314769 4.250032 7 47 0 -2.430166 -0.527430 1.370844 8 7 0 0.247133 2.500478 2.444278 9 6 0 0.307362 2.999965 1.182158 10 6 0 0.443359 4.374924 0.925984 11 6 0 0.523230 5.264071 2.014594 12 6 0 0.463085 4.746215 3.321792 13 6 0 0.321107 3.357795 3.494584 14 1 0 0.629018 6.332650 1.847221 15 1 0 0.241229 2.273137 0.378385 16 1 0 0.483260 4.732898 -0.098361 17 1 0 0.520810 5.395156 4.190084 18 1 0 0.268618 2.915904 4.484549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.879224 0.000000 3 Ag 2.755150 2.943862 0.000000 4 Ag 4.863416 2.931254 2.881877 0.000000 5 Ag 5.396983 2.836941 4.747256 2.764699 0.000000 6 Ag 4.838846 2.916864 5.649131 4.913309 2.758616 7 Ag 2.757132 2.952687 4.861036 5.699579 4.785148 8 N 4.086060 2.389282 4.209787 4.262724 4.466231 9 C 3.991465 3.288029 4.482051 5.239456 5.722501 10 C 5.286251 4.640147 5.697627 6.358315 6.882214 11 C 6.409416 5.199275 6.526706 6.615738 6.974839 12 C 6.460907 4.649704 6.325129 5.832305 5.938240 13 C 5.407313 3.299594 5.233034 4.612800 4.588568 14 H 7.398551 6.285991 7.513556 7.609851 7.999290 15 H 3.121221 3.224221 4.016424 5.343803 5.942795 16 H 5.581520 5.440072 6.184177 7.200812 7.847805 17 H 7.472026 5.453036 7.191304 6.351490 6.316938 18 H 5.782960 3.253791 5.398642 4.200787 3.824306 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.887066 0.000000 8 N 4.275401 4.181916 0.000000 9 C 5.274129 4.469024 1.358698 0.000000 10 C 6.420195 5.699836 2.420180 1.405216 0.000000 11 C 6.690304 6.532875 2.810392 2.421925 1.407847 12 C 5.896165 6.323641 2.420744 2.766165 2.424488 13 C 4.642263 5.212941 1.357796 2.339988 2.765358 14 H 7.696382 7.526370 3.897161 3.413585 2.171598 15 H 5.361734 3.995560 2.078372 1.085681 2.181337 16 H 7.265923 6.190127 3.391824 2.161881 1.085827 17 H 6.421226 7.192594 3.391445 3.850989 3.420705 18 H 4.207117 5.369837 2.082246 3.303688 3.850022 11 12 13 14 15 11 C 0.000000 12 C 1.407323 0.000000 13 C 2.421799 1.406315 0.000000 14 H 1.086769 2.172250 3.414436 0.000000 15 H 3.420875 3.850841 3.300539 4.334456 0.000000 16 H 2.179064 3.420239 3.850514 2.523042 2.517199 17 H 2.179437 1.085536 2.162045 2.525789 4.934999 18 H 3.417513 2.177122 1.085382 4.331229 4.156258 16 17 18 16 H 0.000000 17 H 4.339442 0.000000 18 H 4.934634 2.509383 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.432063 -0.551135 -1.195942 2 47 0 -0.022668 0.006612 0.201607 3 47 0 0.618952 -2.613951 -0.976231 4 47 0 -2.094741 -2.026650 -0.204115 5 47 0 -2.743890 0.660107 -0.263294 6 47 0 -0.947382 2.750515 -0.150528 7 47 0 1.783322 2.103258 -0.828363 8 7 0 0.674844 -0.206572 2.476842 9 6 0 1.958287 -0.544907 2.767300 10 6 0 2.408669 -0.712497 4.087793 11 6 0 1.497676 -0.526642 5.144952 12 6 0 0.167807 -0.178407 4.843722 13 6 0 -0.203501 -0.024260 3.496097 14 1 0 1.817231 -0.649738 6.176358 15 1 0 2.620503 -0.676354 1.917068 16 1 0 3.444222 -0.979153 4.276324 17 1 0 -0.567769 -0.025363 5.627235 18 1 0 -1.217578 0.245379 3.218615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231951 0.1223109 0.0989222 Leave Link 202 at Wed Jul 16 13:08:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1937.4774800930 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:08:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19609. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:09:03 2008, MaxMem= 1009254400 cpu: 28.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:09:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9987.23526301300 Leave Link 401 at Wed Jul 16 13:09:35 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.76561578981 DIIS: error= 2.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.76561578981 IErMin= 1 ErrMin= 2.12D-02 ErrMax= 2.12D-02 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 7.88D-01 WtEn= 2.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.90D-02 MaxDP=1.43D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.42307859803 Delta-E= 1.342537191785 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.28D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.76561578981 IErMin= 1 ErrMin= 2.12D-02 ErrMax= 1.28D-01 EMaxC= 1.00D+00 BMatC= 8.66D+00 BMatP= 1.20D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D+00 0.999D-02 Coeff: 0.990D+00 0.999D-02 Gap= -0.054 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.20D-03 MaxDP=7.01D-02 DE= 1.34D+00 OVMax= 9.92D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.85219204134 Delta-E= -1.429113443315 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85219204134 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 EMaxC= 1.00D+00 BMatC= 3.45D-03 BMatP= 1.20D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-01 0.112D-01 0.106D+01 Coeff: -0.695D-01 0.112D-01 0.106D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=8.28D-03 DE=-1.43D+00 OVMax= 1.24D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.85346872948 Delta-E= -0.001276688131 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85346872948 IErMin= 4 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D+00 BMatC= 1.77D-03 BMatP= 3.45D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.696D-03 0.470D+00 0.570D+00 Coeff: -0.411D-01 0.696D-03 0.470D+00 0.570D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=6.76D-03 DE=-1.28D-03 OVMax= 8.81D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85383613468 Delta-E= -0.000367405203 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85383613468 IErMin= 5 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D+00 BMatC= 3.11D-04 BMatP= 1.77D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01-0.690D-03 0.190D+00 0.354D+00 0.475D+00 Coeff: -0.184D-01-0.690D-03 0.190D+00 0.354D+00 0.475D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=3.21D-03 DE=-3.67D-04 OVMax= 3.47D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85391173501 Delta-E= -0.000075600327 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85391173501 IErMin= 6 ErrMin= 3.54D-04 ErrMax= 3.54D-04 EMaxC= 1.00D+00 BMatC= 3.46D-05 BMatP= 3.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02-0.237D-03 0.402D-01 0.117D+00 0.279D+00 0.569D+00 Coeff: -0.454D-02-0.237D-03 0.402D-01 0.117D+00 0.279D+00 0.569D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=8.42D-04 DE=-7.56D-05 OVMax= 2.80D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85392137963 Delta-E= -0.000009644625 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85392137963 IErMin= 7 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D+00 BMatC= 5.66D-06 BMatP= 3.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03 0.146D-04-0.755D-02 0.167D-01 0.914D-01 0.338D+00 Coeff-Com: 0.561D+00 Coeff: 0.201D-03 0.146D-04-0.755D-02 0.167D-01 0.914D-01 0.338D+00 Coeff: 0.561D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=4.33D-04 DE=-9.64D-06 OVMax= 2.81D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85392374015 Delta-E= -0.000002360523 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85392374015 IErMin= 8 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D+00 BMatC= 4.88D-07 BMatP= 5.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03 0.111D-04-0.704D-02 0.853D-03 0.288D-01 0.140D+00 Coeff-Com: 0.303D+00 0.534D+00 Coeff: 0.412D-03 0.111D-04-0.704D-02 0.853D-03 0.288D-01 0.140D+00 Coeff: 0.303D+00 0.534D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=2.37D-04 DE=-2.36D-06 OVMax= 1.97D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85392433763 Delta-E= -0.000000597476 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85392433763 IErMin= 9 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D+00 BMatC= 8.27D-08 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.137D-05-0.198D-02-0.258D-02-0.381D-02 0.535D-02 Coeff-Com: 0.464D-01 0.194D+00 0.762D+00 Coeff: 0.163D-03-0.137D-05-0.198D-02-0.258D-02-0.381D-02 0.535D-02 Coeff: 0.464D-01 0.194D+00 0.762D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.67D-06 MaxDP=3.30D-04 DE=-5.97D-07 OVMax= 2.65D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85392490808 Delta-E= -0.000000570447 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85392490808 IErMin=10 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D+00 BMatC= 5.81D-08 BMatP= 8.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04-0.197D-05 0.849D-03-0.116D-02-0.904D-02-0.303D-01 Coeff-Com: -0.475D-01-0.972D-01 0.359D+00 0.825D+00 Coeff: -0.237D-04-0.197D-05 0.849D-03-0.116D-02-0.904D-02-0.303D-01 Coeff: -0.475D-01-0.972D-01 0.359D+00 0.825D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=3.72D-04 DE=-5.70D-07 OVMax= 2.91D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85392543616 Delta-E= -0.000000528083 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85392543616 IErMin=11 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D+00 BMatC= 4.58D-08 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-03-0.193D-05 0.448D-02 0.462D-02-0.322D-02-0.418D-01 Coeff-Com: -0.121D+00-0.498D+00-0.927D+00 0.101D+01 0.157D+01 Coeff: -0.324D-03-0.193D-05 0.448D-02 0.462D-02-0.322D-02-0.418D-01 Coeff: -0.121D+00-0.498D+00-0.927D+00 0.101D+01 0.157D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=9.81D-04 DE=-5.28D-07 OVMax= 8.59D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85392641922 Delta-E= -0.000000983058 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85392641922 IErMin=12 ErrMin= 9.96D-06 ErrMax= 9.96D-06 EMaxC= 1.00D+00 BMatC= 1.45D-08 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03-0.285D-07 0.251D-02 0.355D-02 0.128D-02-0.157D-01 Coeff-Com: -0.568D-01-0.291D+00-0.721D+00 0.385D+00 0.101D+01 0.685D+00 Coeff: -0.196D-03-0.285D-07 0.251D-02 0.355D-02 0.128D-02-0.157D-01 Coeff: -0.568D-01-0.291D+00-0.721D+00 0.385D+00 0.101D+01 0.685D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=3.96D-04 DE=-9.83D-07 OVMax= 3.37D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85392656875 Delta-E= -0.000000149533 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85392656875 IErMin=13 ErrMin= 3.69D-06 ErrMax= 3.69D-06 EMaxC= 1.00D+00 BMatC= 3.12D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-04 0.371D-06-0.488D-03 0.398D-04 0.211D-02 0.864D-02 Coeff-Com: 0.213D-01 0.411D-01-0.962D-02-0.202D+00-0.934D-01 0.355D+00 Coeff-Com: 0.877D+00 Coeff: 0.251D-04 0.371D-06-0.488D-03 0.398D-04 0.211D-02 0.864D-02 Coeff: 0.213D-01 0.411D-01-0.962D-02-0.202D+00-0.934D-01 0.355D+00 Coeff: 0.877D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.84D-04 DE=-1.50D-07 OVMax= 1.62D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85392659245 Delta-E= -0.000000023701 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85392659245 IErMin=14 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D+00 BMatC= 6.37D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-04-0.375D-06-0.518D-03-0.367D-03 0.904D-03 0.604D-02 Coeff-Com: 0.168D-01 0.529D-01 0.792D-01-0.148D+00-0.168D+00 0.108D+00 Coeff-Com: 0.456D+00 0.597D+00 Coeff: 0.338D-04-0.375D-06-0.518D-03-0.367D-03 0.904D-03 0.604D-02 Coeff: 0.168D-01 0.529D-01 0.792D-01-0.148D+00-0.168D+00 0.108D+00 Coeff: 0.456D+00 0.597D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=2.93D-05 DE=-2.37D-08 OVMax= 2.74D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85392659345 Delta-E= -0.000000000999 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85392659345 IErMin=15 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D+00 BMatC= 1.11D-10 BMatP= 6.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-05-0.156D-06-0.423D-04-0.141D-03-0.306D-03-0.212D-03 Coeff-Com: -0.419D-03 0.676D-02 0.316D-01 0.119D-01-0.330D-01-0.715D-01 Coeff-Com: -0.102D+00 0.259D+00 0.899D+00 Coeff: 0.493D-05-0.156D-06-0.423D-04-0.141D-03-0.306D-03-0.212D-03 Coeff: -0.419D-03 0.676D-02 0.316D-01 0.119D-01-0.330D-01-0.715D-01 Coeff: -0.102D+00 0.259D+00 0.899D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=6.10D-06 DE=-9.99D-10 OVMax= 4.34D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85392659356 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85392659356 IErMin=16 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D+00 BMatC= 3.36D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-06 0.868D-07 0.281D-04-0.438D-04-0.268D-03-0.760D-03 Coeff-Com: -0.200D-02-0.180D-02 0.898D-02 0.225D-01 0.381D-03-0.536D-01 Coeff-Com: -0.112D+00 0.684D-01 0.509D+00 0.561D+00 Coeff: -0.513D-06 0.868D-07 0.281D-04-0.438D-04-0.268D-03-0.760D-03 Coeff: -0.200D-02-0.180D-02 0.898D-02 0.225D-01 0.381D-03-0.536D-01 Coeff: -0.112D+00 0.684D-01 0.509D+00 0.561D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=2.41D-06 DE=-1.15D-10 OVMax= 2.22D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.85392659360 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85392659360 IErMin=17 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D+00 BMatC= 6.95D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.438D-07 0.226D-04 0.441D-05-0.805D-04-0.371D-03 Coeff-Com: -0.937D-03-0.220D-02-0.105D-02 0.878D-02 0.620D-02-0.144D-01 Coeff-Com: -0.395D-01-0.182D-01 0.902D-01 0.310D+00 0.662D+00 Coeff: -0.118D-05 0.438D-07 0.226D-04 0.441D-05-0.805D-04-0.371D-03 Coeff: -0.937D-03-0.220D-02-0.105D-02 0.878D-02 0.620D-02-0.144D-01 Coeff: -0.395D-01-0.182D-01 0.902D-01 0.310D+00 0.662D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.95D-06 DE=-3.27D-11 OVMax= 1.72D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.85392659361 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85392659361 IErMin=18 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D+00 BMatC= 2.54D-12 BMatP= 6.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-06-0.296D-07 0.549D-05 0.174D-04 0.353D-04 0.104D-04 Coeff-Com: 0.607D-04-0.917D-03-0.352D-02-0.165D-02 0.361D-02 0.853D-02 Coeff-Com: 0.116D-01-0.328D-01-0.110D+00 0.102D-01 0.412D+00 0.703D+00 Coeff: -0.591D-06-0.296D-07 0.549D-05 0.174D-04 0.353D-04 0.104D-04 Coeff: 0.607D-04-0.917D-03-0.352D-02-0.165D-02 0.361D-02 0.853D-02 Coeff: 0.116D-01-0.328D-01-0.110D+00 0.102D-01 0.412D+00 0.703D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=7.46D-07 DE=-8.64D-12 OVMax= 6.70D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.85392659363 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 6.31D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85392659363 IErMin=19 ErrMin= 6.31D-08 ErrMax= 6.31D-08 EMaxC= 1.00D+00 BMatC= 5.27D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-06-0.185D-08-0.797D-05 0.287D-05 0.404D-04 0.156D-03 Coeff-Com: 0.391D-03 0.683D-03-0.683D-03-0.373D-02-0.151D-02 0.790D-02 Coeff-Com: 0.188D-01-0.217D-02-0.663D-01-0.120D+00-0.145D+00 0.207D+00 Coeff-Com: 0.110D+01 Coeff: 0.335D-06-0.185D-08-0.797D-05 0.287D-05 0.404D-04 0.156D-03 Coeff: 0.391D-03 0.683D-03-0.683D-03-0.373D-02-0.151D-02 0.790D-02 Coeff: 0.188D-01-0.217D-02-0.663D-01-0.120D+00-0.145D+00 0.207D+00 Coeff: 0.110D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=5.77D-07 DE=-2.36D-11 OVMax= 2.11D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85392659361 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.85392659363 IErMin=20 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D+00 BMatC= 1.57D-13 BMatP= 5.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-06 0.433D-08-0.401D-05-0.390D-05 0.399D-05 0.486D-04 Coeff-Com: 0.108D-03 0.519D-03 0.837D-03-0.891D-03-0.146D-02 0.354D-03 Coeff-Com: 0.346D-02 0.856D-02 0.655D-02-0.493D-01-0.177D+00-0.116D+00 Coeff-Com: 0.463D+00 0.861D+00 Coeff: 0.257D-06 0.433D-08-0.401D-05-0.390D-05 0.399D-05 0.486D-04 Coeff: 0.108D-03 0.519D-03 0.837D-03-0.891D-03-0.146D-02 0.354D-03 Coeff: 0.346D-02 0.856D-02 0.655D-02-0.493D-01-0.177D+00-0.116D+00 Coeff: 0.463D+00 0.861D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=2.83D-07 DE= 1.73D-11 OVMax= 1.39D-06 SCF Done: E(UB+HF-LYP) = -1268.85392659 A.U. after 20 cycles Convg = 0.6211D-08 -V/T = 3.0312 S**2 = 0.7570 KE= 6.246694150139D+02 PE=-6.644555014900D+03 EE= 2.813554193199D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 13:15:15 2008, MaxMem= 1009254400 cpu: 1309.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4565 LenP2D= 19609. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:15:38 2008, MaxMem= 1009254400 cpu: 49.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:15:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:17:15 2008, MaxMem= 1009254400 cpu: 301.4 (Enter /share/apps//g03/l716.exe) Dipole = 4.71044754D-01-1.78685041D-01 2.04761037D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000215799 -0.001013253 0.000617462 2 47 0.000168665 -0.001323321 -0.001131318 3 47 -0.000690422 0.000280654 -0.000259675 4 47 -0.000124975 -0.000007422 0.000418785 5 47 -0.000082694 0.000155893 -0.000213269 6 47 0.000300066 -0.000184960 0.000285083 7 47 0.000107472 0.000163071 -0.000121031 8 7 0.000068148 0.000527904 0.000036424 9 6 -0.000305367 0.000209623 0.000783253 10 6 -0.000140906 0.000139782 -0.000334566 11 6 0.000123774 0.000239411 -0.000254524 12 6 -0.000515849 -0.000409775 0.000204236 13 6 0.000630283 0.001030660 0.000067270 14 1 0.000058326 -0.000016376 0.000082641 15 1 0.000186920 0.000493092 -0.000192507 16 1 0.000108807 -0.000127446 0.000103273 17 1 -0.000006605 0.000029513 0.000013844 18 1 -0.000101443 -0.000187049 -0.000105382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323321 RMS 0.000416080 Leave Link 716 at Wed Jul 16 13:17:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001075150 RMS 0.000192527 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Trust test= 7.28D-01 RLast= 1.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00459 0.00798 0.01043 0.01322 Eigenvalues --- 0.01851 0.01956 0.02000 0.02117 0.02134 Eigenvalues --- 0.02219 0.02277 0.02402 0.02643 0.03253 Eigenvalues --- 0.04447 0.07078 0.07485 0.07867 0.08942 Eigenvalues --- 0.09833 0.10340 0.12627 0.12726 0.13467 Eigenvalues --- 0.13888 0.15152 0.15411 0.16001 0.16044 Eigenvalues --- 0.16166 0.16397 0.17863 0.20505 0.21794 Eigenvalues --- 0.22129 0.24284 0.34962 0.35030 0.35179 Eigenvalues --- 0.35336 0.35715 0.39793 0.42804 0.44728 Eigenvalues --- 0.46020 0.47511 0.527861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.30797434D-04. Quartic linear search produced a step of 0.66120. Iteration 1 RMS(Cart)= 0.01843903 RMS(Int)= 0.00036340 Iteration 2 RMS(Cart)= 0.00028427 RMS(Int)= 0.00014155 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44094 -0.00035 -0.00049 0.00451 0.00433 5.44527 R2 5.20648 -0.00049 0.00461 -0.01080 -0.00646 5.20002 R3 5.21022 -0.00013 0.00303 -0.00248 0.00055 5.21078 R4 5.89825 0.00082 0.08134 0.07628 0.15754 6.05579 R5 5.56309 -0.00038 0.01187 0.00205 0.01401 5.57711 R6 5.53927 0.00003 0.03086 0.00980 0.04086 5.58013 R7 5.36104 0.00001 -0.00217 0.00825 0.00620 5.36724 R8 5.51207 0.00001 0.02177 0.00709 0.02897 5.54105 R9 5.57977 -0.00004 0.01974 0.00894 0.02858 5.60835 R10 4.51509 0.00108 -0.03081 -0.00023 -0.03095 4.48414 R11 5.44596 0.00020 0.00461 -0.00086 0.00357 5.44953 R12 5.22452 -0.00018 0.01361 0.00363 0.01711 5.24163 R13 5.21303 -0.00028 0.00904 -0.00003 0.00892 5.22195 R14 5.45576 0.00007 -0.00212 -0.00076 -0.00295 5.45281 R15 2.56757 -0.00025 -0.00009 -0.00059 -0.00062 2.56695 R16 2.56586 0.00037 -0.00016 0.00059 0.00044 2.56630 R17 2.65547 0.00013 0.00007 0.00071 0.00078 2.65626 R18 2.05164 0.00045 -0.00136 0.00086 -0.00054 2.05110 R19 2.66045 0.00009 -0.00076 0.00007 -0.00070 2.65975 R20 2.05192 -0.00014 0.00027 -0.00030 -0.00003 2.05188 R21 2.65946 0.00025 -0.00017 0.00057 0.00039 2.65985 R22 2.05370 -0.00002 0.00004 -0.00006 -0.00002 2.05368 R23 2.65755 -0.00028 -0.00001 -0.00053 -0.00054 2.65701 R24 2.05137 0.00003 -0.00010 0.00009 -0.00001 2.05136 R25 2.05107 -0.00001 -0.00005 -0.00018 -0.00023 2.05084 A1 1.13198 -0.00013 -0.01040 -0.00639 -0.01678 1.11520 A2 2.15957 0.00008 0.00748 0.00377 0.01121 2.17078 A3 1.50090 -0.00010 -0.00129 -0.00037 -0.00164 1.49926 A4 1.49057 -0.00006 -0.01021 -0.00771 -0.01778 1.47279 A5 1.98353 0.00003 -0.00602 -0.00648 -0.01283 1.97070 A6 1.97568 -0.00001 -0.00891 -0.00666 -0.01580 1.95988 A7 1.76812 0.00031 0.01711 0.01108 0.02810 1.79622 A8 1.92682 0.00002 -0.00607 -0.00519 -0.01146 1.91536 A9 1.93823 0.00000 -0.00028 -0.00366 -0.00409 1.93415 A10 1.81105 0.00013 0.00877 0.00690 0.01561 1.82666 A11 1.99512 -0.00010 -0.00047 -0.00274 -0.00336 1.99176 A12 1.85072 -0.00014 0.00270 0.00621 0.00881 1.85953 A13 1.94546 -0.00002 -0.00668 -0.00525 -0.01192 1.93354 A14 2.04500 -0.00024 0.00100 0.00622 0.00720 2.05220 A15 1.86653 -0.00007 -0.00043 0.00233 0.00195 1.86848 A16 1.78951 0.00014 0.00503 0.00187 0.00683 1.79634 A17 2.08112 0.00003 -0.00014 0.00093 0.00056 2.08168 A18 1.99699 -0.00009 -0.00908 -0.00348 -0.01257 1.98442 A19 2.19275 0.00006 0.00948 0.00116 0.01067 2.20342 A20 2.02248 0.00003 -0.00409 -0.00045 -0.00459 2.01789 A21 2.05974 -0.00009 -0.00349 -0.00278 -0.00658 2.05315 A22 2.09619 -0.00031 0.00611 0.00498 0.01121 2.10740 A23 2.11065 0.00056 -0.00686 -0.00468 -0.01165 2.09899 A24 2.07604 -0.00025 0.00094 -0.00039 0.00051 2.07655 A25 2.13334 0.00024 -0.00124 0.00021 -0.00103 2.13231 A26 2.02517 -0.00003 0.00201 0.00144 0.00344 2.02861 A27 2.12466 -0.00020 -0.00076 -0.00162 -0.00241 2.12225 A28 2.07429 -0.00005 0.00065 0.00009 0.00074 2.07503 A29 2.09222 -0.00005 -0.00063 -0.00042 -0.00105 2.09117 A30 2.11667 0.00010 -0.00001 0.00033 0.00031 2.11698 A31 2.07534 -0.00012 0.00030 -0.00035 -0.00006 2.07528 A32 2.10300 0.00014 -0.00018 0.00050 0.00033 2.10333 A33 2.10485 -0.00002 -0.00013 -0.00015 -0.00028 2.10457 A34 2.07343 0.00004 -0.00041 0.00007 -0.00035 2.07307 A35 2.11849 -0.00003 0.00039 -0.00002 0.00036 2.11885 A36 2.09127 -0.00001 0.00002 -0.00002 -0.00001 2.09126 A37 2.13391 0.00015 -0.00023 0.00043 0.00021 2.13412 A38 2.03291 -0.00030 0.00057 -0.00195 -0.00140 2.03150 A39 2.11636 0.00015 -0.00034 0.00156 0.00120 2.11756 A40 2.40296 0.00016 -0.01474 -0.01098 -0.02584 2.37712 A41 4.11302 -0.00011 -0.00909 -0.00495 -0.01427 4.09875 A42 3.14392 0.00000 -0.00267 -0.00181 -0.00458 3.13934 A43 3.08334 0.00014 0.00085 -0.00203 -0.00104 3.08230 A44 3.08303 0.00018 0.00313 -0.00013 0.00313 3.08616 D1 -1.97132 -0.00003 -0.01414 -0.01259 -0.02623 -1.99755 D2 1.99787 0.00010 0.00177 0.00440 0.00573 2.00360 D3 0.00567 0.00000 -0.00377 -0.00176 -0.00549 0.00018 D4 -0.05046 0.00015 0.01705 0.01540 0.03262 -0.01784 D5 1.37649 -0.00001 0.00266 0.00516 0.00779 1.38428 D6 -0.03487 -0.00004 -0.00011 -0.00085 -0.00104 -0.03591 D7 0.01038 -0.00019 -0.01703 -0.01622 -0.03335 -0.02297 D8 -1.42203 -0.00001 -0.00738 -0.00983 -0.01683 -1.43886 D9 0.00918 -0.00004 0.00673 -0.00032 0.00614 0.01532 D10 -1.07154 -0.00008 0.00542 -0.00061 0.00459 -1.06695 D11 1.09863 0.00003 0.01451 0.00434 0.01886 1.11748 D12 -0.02136 0.00001 0.00612 0.00486 0.01099 -0.01037 D13 -3.13606 0.00001 -0.00073 0.00892 0.00822 -3.12784 D14 0.98956 0.00004 0.00933 0.00429 0.01382 1.00339 D15 -2.12513 0.00004 0.00248 0.00835 0.01105 -2.11408 D16 2.05362 0.00013 0.00781 0.00493 0.01294 2.06656 D17 -1.06108 0.00012 0.00095 0.00899 0.01017 -1.05091 D18 3.11791 0.00001 0.00879 0.00667 0.01557 3.13347 D19 0.00321 0.00001 0.00194 0.01073 0.01279 0.01601 D20 -2.09378 -0.00010 0.00849 0.00632 0.01486 -2.07892 D21 1.07471 -0.00010 0.00163 0.01038 0.01209 1.08680 D22 -1.02941 -0.00005 0.00467 0.00506 0.00981 -1.01960 D23 2.13908 -0.00006 -0.00218 0.00912 0.00704 2.14612 D24 0.21208 -0.00006 -0.00898 -0.00522 -0.01407 0.19802 D25 -0.37462 0.00001 -0.00222 -0.00433 -0.00653 -0.38115 D26 0.34057 -0.00003 0.00317 0.00404 0.00709 0.34766 D27 -0.13780 0.00014 0.00808 0.00650 0.01454 -0.12327 D28 -3.11554 0.00003 -0.00886 0.00872 -0.00007 -3.11562 D29 0.02905 -0.00004 -0.00235 -0.00539 -0.00746 0.02159 D30 -0.00032 0.00005 -0.00231 0.00467 0.00248 0.00216 D31 -3.13891 -0.00003 0.00420 -0.00944 -0.00491 3.13936 D32 3.11077 0.00008 0.00189 0.00294 0.00467 3.11544 D33 -0.02696 -0.00005 0.00659 -0.00881 -0.00230 -0.02927 D34 -0.00423 0.00008 -0.00500 0.00688 0.00178 -0.00245 D35 3.14122 -0.00005 -0.00030 -0.00487 -0.00519 3.13603 D36 0.00286 -0.00008 0.00546 -0.00769 -0.00227 0.00058 D37 -3.13697 -0.00013 0.00836 -0.01295 -0.00455 -3.14152 D38 3.14128 0.00000 -0.00143 0.00723 0.00552 -3.13639 D39 0.00145 -0.00005 0.00147 0.00197 0.00323 0.00469 D40 -0.02620 0.00005 -0.00377 0.00386 0.00012 -0.02608 D41 3.11838 -0.00002 0.00271 -0.01018 -0.00722 3.11115 D42 -0.00091 -0.00002 -0.00137 -0.00070 -0.00211 -0.00303 D43 3.14128 -0.00002 -0.00041 -0.00241 -0.00280 3.13848 D44 3.13889 0.00003 -0.00432 0.00464 0.00020 3.13909 D45 -0.00211 0.00003 -0.00335 0.00293 -0.00048 -0.00259 D46 -0.00332 0.00014 -0.00543 0.01146 0.00608 0.00276 D47 -3.14154 0.00001 -0.00132 0.00036 -0.00093 3.14072 D48 3.13768 0.00014 -0.00640 0.01317 0.00676 -3.13875 D49 -0.00054 0.00001 -0.00229 0.00207 -0.00025 -0.00079 D50 0.00607 -0.00017 0.00889 -0.01499 -0.00608 -0.00002 D51 -3.13956 -0.00004 0.00397 -0.00269 0.00122 -3.13834 D52 -3.13885 -0.00005 0.00484 -0.00406 0.00081 -3.13804 D53 -0.00129 0.00009 -0.00008 0.00824 0.00812 0.00683 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.125052 0.001800 NO RMS Displacement 0.018527 0.001200 NO Predicted change in Energy=-5.310490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:17:37 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006297 -0.889957 0.104727 2 47 0 0.075548 0.163998 2.785325 3 47 0 2.418911 -0.978265 1.401877 4 47 0 2.499421 -0.644920 4.265179 5 47 0 0.004082 -0.756791 5.471196 6 47 0 -2.427499 -0.300764 4.240151 7 47 0 -2.433746 -0.537641 1.364394 8 7 0 0.250052 2.503682 2.430227 9 6 0 0.298864 3.013369 1.172052 10 6 0 0.432928 4.391016 0.927281 11 6 0 0.520122 5.270913 2.022349 12 6 0 0.466453 4.742350 3.325762 13 6 0 0.330868 3.352239 3.487422 14 1 0 0.627192 6.340649 1.863460 15 1 0 0.232659 2.295438 0.360709 16 1 0 0.467827 4.756928 -0.094420 17 1 0 0.530770 5.383654 4.199244 18 1 0 0.282227 2.900909 4.473182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.881514 0.000000 3 Ag 2.751733 2.951278 0.000000 4 Ag 4.862924 2.952875 2.883765 0.000000 5 Ag 5.368131 2.840222 4.737068 2.773753 0.000000 6 Ag 4.828157 2.932195 5.657075 4.938988 2.763335 7 Ag 2.757425 2.967810 4.872764 5.723827 4.780884 8 N 4.121948 2.372903 4.229115 4.282569 4.465274 9 C 4.058111 3.281987 4.525545 5.271903 5.725700 10 C 5.362666 4.631169 5.744436 6.385342 6.879751 11 C 6.473848 5.182698 6.560687 6.629101 6.963767 12 C 6.505493 4.626682 6.343411 5.834221 5.920914 13 C 5.436225 3.274601 5.240486 4.613546 4.574524 14 H 7.468341 6.269383 7.549160 7.620477 7.986093 15 H 3.204585 3.232101 4.071960 5.387838 5.956964 16 H 5.670252 5.435238 6.240038 7.232802 7.848072 17 H 7.510773 5.426896 7.201691 6.342211 6.292879 18 H 5.791141 3.222152 5.389464 4.187137 3.801600 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.885503 0.000000 8 N 4.279021 4.193854 0.000000 9 C 5.275393 4.484844 1.358370 0.000000 10 C 6.416381 5.718439 2.419570 1.405630 0.000000 11 C 6.682117 6.549620 2.810136 2.422491 1.407478 12 C 5.885921 6.335331 2.420836 2.766935 2.424308 13 C 4.638925 5.223170 1.358029 2.340256 2.764741 14 H 7.686883 7.545149 3.896893 3.414182 2.171460 15 H 5.372781 4.017889 2.080042 1.085397 2.180037 16 H 7.263034 6.211257 3.390927 2.161596 1.085810 17 H 6.408247 7.203226 3.391528 3.851743 3.420620 18 H 4.200908 5.372587 2.081463 3.303087 3.849226 11 12 13 14 15 11 C 0.000000 12 C 1.407531 0.000000 13 C 2.421479 1.406032 0.000000 14 H 1.086760 2.172263 3.414038 0.000000 15 H 3.420107 3.851439 3.301941 4.333319 0.000000 16 H 2.178905 3.420213 3.849870 2.523264 2.514236 17 H 2.179838 1.085531 2.161781 2.526069 4.935615 18 H 3.417615 2.177479 1.085259 4.331451 4.157101 16 17 18 16 H 0.000000 17 H 4.339619 0.000000 18 H 4.933786 2.510147 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.911712 -1.604688 -1.185779 2 47 0 -0.012150 0.009703 0.226885 3 47 0 -0.628561 -2.632349 -0.934856 4 47 0 -2.795801 -0.873589 -0.209641 5 47 0 -2.132952 1.817461 -0.321820 6 47 0 0.415536 2.878855 -0.200692 7 47 0 2.559040 1.051599 -0.827313 8 7 0 0.489507 -0.437210 2.502687 9 6 0 1.484736 -1.298678 2.838188 10 6 0 1.787134 -1.608700 4.175438 11 6 0 1.033075 -1.006909 5.200249 12 6 0 0.003960 -0.112067 4.851936 13 6 0 -0.236462 0.146381 3.490934 14 1 0 1.242421 -1.229965 6.243066 15 1 0 2.034728 -1.740900 2.013545 16 1 0 2.591268 -2.302860 4.400142 17 1 0 -0.603093 0.374186 5.609184 18 1 0 -1.017233 0.831211 3.175985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1230461 0.1213119 0.0989705 Leave Link 202 at Wed Jul 16 13:17:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1934.5673735915 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:17:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19602. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:18:17 2008, MaxMem= 1009254400 cpu: 27.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:18:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7572 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9990.70005527620 Leave Link 401 at Wed Jul 16 13:18:50 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.36877824577 DIIS: error= 4.95D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.36877824577 IErMin= 1 ErrMin= 4.95D-02 ErrMax= 4.95D-02 EMaxC= 1.00D-01 BMatC= 6.33D-01 BMatP= 6.33D-01 IDIUse=3 WtCom= 5.05D-01 WtEn= 4.95D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.98D-02 MaxDP=1.46D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.42378920355 Delta-E= 0.944989042228 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.34D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.36877824577 IErMin= 1 ErrMin= 4.95D-02 ErrMax= 1.34D-01 EMaxC= 1.00D+00 BMatC= 8.68D+00 BMatP= 6.33D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D+00 0.531D-01 Coeff: 0.947D+00 0.531D-01 Gap= -0.061 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.21D-03 MaxDP=1.45D-01 DE= 9.45D-01 OVMax= 9.92D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.83401428915 Delta-E= -1.410225085602 Rises=F Damp=F DIIS: error= 7.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83401428915 IErMin= 3 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D+00 BMatC= 6.36D-02 BMatP= 6.33D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.540D-01 0.948D+00 Coeff: -0.209D-02 0.540D-01 0.948D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=4.38D-02 DE=-1.41D+00 OVMax= 3.49D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.84455161898 Delta-E= -0.010537329828 Rises=F Damp=F DIIS: error= 9.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84455161898 IErMin= 3 ErrMin= 7.28D-03 ErrMax= 9.80D-03 EMaxC= 1.00D+00 BMatC= 3.77D-02 BMatP= 6.36D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.860D-02 0.478D+00 0.551D+00 Coeff: -0.372D-01 0.860D-02 0.478D+00 0.551D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=3.25D-02 DE=-1.05D-02 OVMax= 3.15D-02 Cycle 5 Pass 1 IDiag 1: E= -1268.85185413431 Delta-E= -0.007302515332 Rises=F Damp=F DIIS: error= 6.32D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85185413431 IErMin= 5 ErrMin= 6.32D-03 ErrMax= 6.32D-03 EMaxC= 1.00D+00 BMatC= 7.97D-03 BMatP= 3.77D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01-0.107D-02 0.230D+00 0.374D+00 0.420D+00 Coeff: -0.233D-01-0.107D-02 0.230D+00 0.374D+00 0.420D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=1.23D-02 DE=-7.30D-03 OVMax= 1.41D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.85383431179 Delta-E= -0.001980177482 Rises=F Damp=F DIIS: error= 9.96D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85383431179 IErMin= 6 ErrMin= 9.96D-04 ErrMax= 9.96D-04 EMaxC= 1.00D+00 BMatC= 2.53D-04 BMatP= 7.97D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-02-0.607D-03 0.849D-01 0.148D+00 0.216D+00 0.561D+00 Coeff: -0.899D-02-0.607D-03 0.849D-01 0.148D+00 0.216D+00 0.561D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=1.86D-03 DE=-1.98D-03 OVMax= 6.24D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85391115062 Delta-E= -0.000076838825 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85391115062 IErMin= 7 ErrMin= 4.42D-04 ErrMax= 4.42D-04 EMaxC= 1.00D+00 BMatC= 4.73D-05 BMatP= 2.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03-0.423D-04 0.452D-02 0.172D-01 0.464D-01 0.317D+00 Coeff-Com: 0.616D+00 Coeff: -0.917D-03-0.423D-04 0.452D-02 0.172D-01 0.464D-01 0.317D+00 Coeff: 0.616D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=1.13D-03 DE=-7.68D-05 OVMax= 7.43D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85392940882 Delta-E= -0.000018258208 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85392940882 IErMin= 8 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D+00 BMatC= 7.02D-06 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03 0.387D-06-0.532D-02-0.362D-02 0.708D-02 0.129D+00 Coeff-Com: 0.351D+00 0.522D+00 Coeff: 0.228D-03 0.387D-06-0.532D-02-0.362D-02 0.708D-02 0.129D+00 Coeff: 0.351D+00 0.522D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=6.19D-04 DE=-1.83D-05 OVMax= 4.94D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85393418145 Delta-E= -0.000004772625 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85393418145 IErMin= 9 ErrMin= 8.69D-05 ErrMax= 8.69D-05 EMaxC= 1.00D+00 BMatC= 4.84D-07 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03 0.528D-05-0.190D-02-0.297D-02-0.373D-02-0.337D-02 Coeff-Com: 0.225D-01 0.117D+00 0.872D+00 Coeff: 0.163D-03 0.528D-05-0.190D-02-0.297D-02-0.373D-02-0.337D-02 Coeff: 0.225D-01 0.117D+00 0.872D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=8.45D-04 DE=-4.77D-06 OVMax= 7.02D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85393786134 Delta-E= -0.000003679891 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85393786134 IErMin=10 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D+00 BMatC= 3.25D-07 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04 0.183D-05 0.112D-03-0.712D-03-0.328D-02-0.241D-01 Coeff-Com: -0.505D-01-0.639D-01 0.356D+00 0.786D+00 Coeff: 0.434D-04 0.183D-05 0.112D-03-0.712D-03-0.328D-02-0.241D-01 Coeff: -0.505D-01-0.639D-01 0.356D+00 0.786D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=8.04D-04 DE=-3.68D-06 OVMax= 6.31D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85394062073 Delta-E= -0.000002759388 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85394062073 IErMin=11 ErrMin= 6.20D-05 ErrMax= 6.20D-05 EMaxC= 1.00D+00 BMatC= 2.40D-07 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03-0.109D-04 0.294D-02 0.440D-02 0.334D-02-0.126D-01 Coeff-Com: -0.609D-01-0.218D+00-0.101D+01 0.667D+00 0.162D+01 Coeff: -0.223D-03-0.109D-04 0.294D-02 0.440D-02 0.334D-02-0.126D-01 Coeff: -0.609D-01-0.218D+00-0.101D+01 0.667D+00 0.162D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.70D-05 MaxDP=2.09D-03 DE=-2.76D-06 OVMax= 1.75D-02 Cycle 12 Pass 1 IDiag 1: E= -1268.85394570478 Delta-E= -0.000005084050 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85394570478 IErMin=12 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D+00 BMatC= 1.04D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03-0.392D-05 0.183D-02 0.312D-02 0.347D-02-0.378D-04 Coeff-Com: -0.187D-01-0.116D+00-0.808D+00 0.210D+00 0.107D+01 0.659D+00 Coeff: -0.159D-03-0.392D-05 0.183D-02 0.312D-02 0.347D-02-0.378D-04 Coeff: -0.187D-01-0.116D+00-0.808D+00 0.210D+00 0.107D+01 0.659D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=8.84D-04 DE=-5.08D-06 OVMax= 7.15D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85394671537 Delta-E= -0.000001010597 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85394671537 IErMin=13 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D+00 BMatC= 3.70D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04 0.196D-05-0.460D-03-0.385D-03 0.655D-03 0.748D-02 Coeff-Com: 0.266D-01 0.491D-01 0.183D-01-0.224D+00-0.222D+00 0.448D+00 Coeff-Com: 0.897D+00 Coeff: 0.190D-04 0.196D-05-0.460D-03-0.385D-03 0.655D-03 0.748D-02 Coeff: 0.266D-01 0.491D-01 0.183D-01-0.224D+00-0.222D+00 0.448D+00 Coeff: 0.897D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=6.19D-04 DE=-1.01D-06 OVMax= 5.18D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85394705517 Delta-E= -0.000000339797 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85394705517 IErMin=14 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D+00 BMatC= 8.99D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04-0.136D-05-0.574D-03-0.795D-03-0.393D-03 0.357D-02 Coeff-Com: 0.165D-01 0.469D-01 0.192D+00-0.159D+00-0.366D+00 0.848D-01 Coeff-Com: 0.480D+00 0.704D+00 Coeff: 0.388D-04-0.136D-05-0.574D-03-0.795D-03-0.393D-03 0.357D-02 Coeff: 0.165D-01 0.469D-01 0.192D+00-0.159D+00-0.366D+00 0.848D-01 Coeff: 0.480D+00 0.704D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=2.08D-04 DE=-3.40D-07 OVMax= 1.80D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.85394709542 Delta-E= -0.000000040252 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85394709542 IErMin=15 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D+00 BMatC= 1.40D-09 BMatP= 8.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04 0.868D-07-0.127D-03-0.228D-03-0.372D-03-0.284D-04 Coeff-Com: -0.430D-04 0.643D-02 0.670D-01-0.366D-02-0.844D-01-0.798D-01 Coeff-Com: -0.488D-01 0.277D+00 0.867D+00 Coeff: 0.119D-04 0.868D-07-0.127D-03-0.228D-03-0.372D-03-0.284D-04 Coeff: -0.430D-04 0.643D-02 0.670D-01-0.366D-02-0.844D-01-0.798D-01 Coeff: -0.488D-01 0.277D+00 0.867D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=6.56D-05 DE=-4.03D-08 OVMax= 5.46D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.85394709938 Delta-E= -0.000000003952 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85394709938 IErMin=16 ErrMin= 8.74D-07 ErrMax= 8.74D-07 EMaxC= 1.00D+00 BMatC= 4.61D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05 0.409D-06-0.234D-04-0.629D-04-0.176D-03-0.296D-03 Coeff-Com: -0.145D-02-0.725D-03 0.196D-01 0.123D-01-0.122D-01-0.527D-01 Coeff-Com: -0.757D-01 0.791D-01 0.499D+00 0.534D+00 Coeff: 0.354D-05 0.409D-06-0.234D-04-0.629D-04-0.176D-03-0.296D-03 Coeff: -0.145D-02-0.725D-03 0.196D-01 0.123D-01-0.122D-01-0.527D-01 Coeff: -0.757D-01 0.791D-01 0.499D+00 0.534D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.17D-05 DE=-3.95D-09 OVMax= 9.19D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.85394709979 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85394709979 IErMin=17 ErrMin= 7.77D-07 ErrMax= 7.77D-07 EMaxC= 1.00D+00 BMatC= 9.75D-11 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.291D-07 0.202D-04 0.255D-04 0.672D-05-0.171D-03 Coeff-Com: -0.689D-03-0.200D-02-0.596D-02 0.650D-02 0.134D-01-0.601D-02 Coeff-Com: -0.246D-01-0.351D-01 0.295D-01 0.288D+00 0.737D+00 Coeff: -0.119D-05 0.291D-07 0.202D-04 0.255D-04 0.672D-05-0.171D-03 Coeff: -0.689D-03-0.200D-02-0.596D-02 0.650D-02 0.134D-01-0.601D-02 Coeff: -0.246D-01-0.351D-01 0.295D-01 0.288D+00 0.737D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=7.30D-06 DE=-4.16D-10 OVMax= 6.01D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.85394709990 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85394709990 IErMin=18 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D+00 BMatC= 3.61D-11 BMatP= 9.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05-0.131D-06 0.176D-04 0.325D-04 0.536D-04-0.150D-04 Coeff-Com: 0.610D-04-0.957D-03-0.937D-02 0.517D-03 0.108D-01 0.121D-01 Coeff-Com: 0.889D-02-0.430D-01-0.133D+00 0.787D-02 0.416D+00 0.730D+00 Coeff: -0.159D-05-0.131D-06 0.176D-04 0.325D-04 0.536D-04-0.150D-04 Coeff: 0.610D-04-0.957D-03-0.937D-02 0.517D-03 0.108D-01 0.121D-01 Coeff: 0.889D-02-0.430D-01-0.133D+00 0.787D-02 0.416D+00 0.730D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=3.27D-06 DE=-1.06D-10 OVMax= 2.53D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.85394709994 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85394709994 IErMin=19 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-06-0.298D-07 0.557D-06 0.724D-05 0.284D-04 0.792D-04 Coeff-Com: 0.370D-03 0.469D-03-0.294D-02-0.256D-02 0.136D-04 0.983D-02 Coeff-Com: 0.171D-01-0.752D-02-0.954D-01-0.141D+00-0.129D+00 0.430D+00 Coeff-Com: 0.920D+00 Coeff: -0.413D-06-0.298D-07 0.557D-06 0.724D-05 0.284D-04 0.792D-04 Coeff: 0.370D-03 0.469D-03-0.294D-02-0.256D-02 0.136D-04 0.983D-02 Coeff: 0.171D-01-0.752D-02-0.954D-01-0.141D+00-0.129D+00 0.430D+00 Coeff: 0.920D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=1.90D-06 DE=-4.27D-11 OVMax= 1.37D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85394709996 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85394709996 IErMin=20 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D+00 BMatC= 3.59D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-06 0.182D-07-0.460D-05-0.615D-05-0.286D-05 0.365D-04 Coeff-Com: 0.124D-03 0.535D-03 0.180D-02-0.149D-02-0.313D-02 0.646D-03 Coeff-Com: 0.501D-02 0.105D-01-0.358D-02-0.778D-01-0.203D+00 0.389D-02 Coeff-Com: 0.472D+00 0.795D+00 Coeff: 0.246D-06 0.182D-07-0.460D-05-0.615D-05-0.286D-05 0.365D-04 Coeff: 0.124D-03 0.535D-03 0.180D-02-0.149D-02-0.313D-02 0.646D-03 Coeff: 0.501D-02 0.105D-01-0.358D-02-0.778D-01-0.203D+00 0.389D-02 Coeff: 0.472D+00 0.795D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=9.66D-07 DE=-1.55D-11 OVMax= 3.25D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.85394709998 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85394709998 IErMin=20 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D+00 BMatC= 9.49D-13 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-06-0.181D-05-0.365D-05-0.518D-05 0.641D-05-0.117D-04 Coeff-Com: 0.124D-03 0.121D-02-0.219D-03-0.115D-02-0.135D-02-0.889D-03 Coeff-Com: 0.640D-02 0.163D-01-0.131D-01-0.768D-01-0.831D-01 0.491D-01 Coeff-Com: 0.432D+00 0.672D+00 Coeff: 0.160D-06-0.181D-05-0.365D-05-0.518D-05 0.641D-05-0.117D-04 Coeff: 0.124D-03 0.121D-02-0.219D-03-0.115D-02-0.135D-02-0.889D-03 Coeff: 0.640D-02 0.163D-01-0.131D-01-0.768D-01-0.831D-01 0.491D-01 Coeff: 0.432D+00 0.672D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.11D-07 DE=-2.50D-11 OVMax= 2.66D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.85394709996 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.85394709998 IErMin=20 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 9.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-06 0.380D-06-0.262D-06-0.668D-05-0.234D-04-0.875D-04 Coeff-Com: -0.183D-03 0.201D-03 0.398D-03-0.183D-03-0.102D-02-0.121D-02 Coeff-Com: 0.404D-02 0.153D-01 0.289D-01-0.274D-01-0.107D+00-0.617D-01 Coeff-Com: 0.253D+00 0.898D+00 Coeff: 0.428D-06 0.380D-06-0.262D-06-0.668D-05-0.234D-04-0.875D-04 Coeff: -0.183D-03 0.201D-03 0.398D-03-0.183D-03-0.102D-02-0.121D-02 Coeff: 0.404D-02 0.153D-01 0.289D-01-0.274D-01-0.107D+00-0.617D-01 Coeff: 0.253D+00 0.898D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.29D-07 DE= 2.05D-11 OVMax= 9.79D-07 SCF Done: E(UB+HF-LYP) = -1268.85394710 A.U. after 22 cycles Convg = 0.4690D-08 -V/T = 3.0312 S**2 = 0.7570 KE= 6.246686141743D+02 PE=-6.638744550325D+03 EE= 2.810654615459D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 13:24:58 2008, MaxMem= 1009254400 cpu: 1422.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19602. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:25:21 2008, MaxMem= 1009254400 cpu: 47.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:25:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:26:57 2008, MaxMem= 1009254400 cpu: 299.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.22113273D-01-3.27909092D-01 2.08970159D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000237650 -0.000774445 0.000588435 2 47 -0.000196360 -0.001921372 -0.001069167 3 47 -0.000908844 0.000342972 0.000071358 4 47 -0.000987203 0.000159498 0.000297600 5 47 -0.000026088 0.000331817 -0.000728853 6 47 0.001219749 -0.000212039 0.000234236 7 47 0.000312596 0.000286562 0.000047094 8 7 0.000186025 0.000159315 0.000259880 9 6 0.000358724 0.000740965 0.000540097 10 6 -0.000089112 -0.000175944 -0.000562007 11 6 -0.000075279 0.000348111 0.000039411 12 6 0.000210470 -0.000533917 0.000089101 13 6 -0.000282268 0.001182399 0.000113729 14 1 -0.000063597 -0.000003509 0.000054699 15 1 -0.000092961 0.000170070 -0.000053022 16 1 0.000048398 -0.000071693 0.000115969 17 1 -0.000114756 0.000043375 -0.000016759 18 1 0.000262856 -0.000072165 -0.000021800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921372 RMS 0.000507195 Leave Link 716 at Wed Jul 16 13:27:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001139398 RMS 0.000243607 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 Trust test= 3.86D+01 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.00259 0.00777 0.01046 0.01310 Eigenvalues --- 0.01850 0.01988 0.02008 0.02127 0.02141 Eigenvalues --- 0.02222 0.02299 0.02417 0.02898 0.03247 Eigenvalues --- 0.04583 0.07081 0.07438 0.07855 0.08800 Eigenvalues --- 0.09786 0.10406 0.12709 0.12947 0.13714 Eigenvalues --- 0.14248 0.15180 0.15445 0.16001 0.16045 Eigenvalues --- 0.16106 0.16400 0.17844 0.20530 0.21895 Eigenvalues --- 0.22170 0.24385 0.34975 0.35046 0.35182 Eigenvalues --- 0.35336 0.35675 0.39818 0.42868 0.44659 Eigenvalues --- 0.46056 0.47460 0.529041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.86695107D-05. Quartic linear search produced a step of -0.44077. Iteration 1 RMS(Cart)= 0.00921127 RMS(Int)= 0.00007848 Iteration 2 RMS(Cart)= 0.00006543 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44527 -0.00037 -0.00191 -0.00344 -0.00540 5.43987 R2 5.20002 -0.00050 0.00285 -0.00430 -0.00142 5.19860 R3 5.21078 -0.00018 -0.00024 -0.00005 -0.00031 5.21047 R4 6.05579 0.00061 -0.06944 0.00668 -0.06275 5.99304 R5 5.57711 -0.00064 -0.00618 -0.00483 -0.01101 5.56610 R6 5.58013 -0.00040 -0.01801 0.00343 -0.01461 5.56552 R7 5.36724 -0.00015 -0.00273 0.00402 0.00127 5.36851 R8 5.54105 -0.00050 -0.01277 0.00331 -0.00948 5.53156 R9 5.60835 -0.00027 -0.01260 -0.00278 -0.01534 5.59301 R10 4.48414 0.00114 0.01364 0.01413 0.02775 4.51189 R11 5.44953 0.00006 -0.00157 0.00478 0.00323 5.45275 R12 5.24163 -0.00068 -0.00754 0.00186 -0.00567 5.23597 R13 5.22195 -0.00076 -0.00393 0.00003 -0.00388 5.21806 R14 5.45281 0.00001 0.00130 0.00214 0.00345 5.45626 R15 2.56695 0.00004 0.00027 -0.00041 -0.00015 2.56680 R16 2.56630 0.00058 -0.00019 0.00054 0.00034 2.56664 R17 2.65626 -0.00005 -0.00034 0.00036 0.00002 2.65627 R18 2.05110 0.00045 0.00024 0.00093 0.00117 2.05227 R19 2.65975 0.00023 0.00031 -0.00013 0.00018 2.65992 R20 2.05188 -0.00013 0.00001 -0.00019 -0.00018 2.05170 R21 2.65985 0.00014 -0.00017 0.00055 0.00038 2.66023 R22 2.05368 -0.00002 0.00001 -0.00003 -0.00002 2.05365 R23 2.65701 -0.00030 0.00024 -0.00047 -0.00023 2.65678 R24 2.05136 0.00001 0.00000 0.00002 0.00003 2.05138 R25 2.05084 0.00000 0.00010 -0.00001 0.00009 2.05094 A1 1.11520 -0.00014 0.00740 -0.00022 0.00717 1.12237 A2 2.17078 0.00000 -0.00494 0.00049 -0.00443 2.16635 A3 1.49926 -0.00014 0.00072 -0.00083 -0.00011 1.49915 A4 1.47279 -0.00010 0.00784 -0.00202 0.00579 1.47857 A5 1.97070 0.00011 0.00566 0.00087 0.00658 1.97729 A6 1.95988 0.00006 0.00697 0.00017 0.00719 1.96707 A7 1.79622 0.00034 -0.01239 0.00156 -0.01081 1.78541 A8 1.91536 0.00003 0.00505 0.00120 0.00629 1.92165 A9 1.93415 0.00004 0.00180 0.00114 0.00297 1.93711 A10 1.82666 0.00011 -0.00688 -0.00044 -0.00733 1.81933 A11 1.99176 -0.00017 0.00148 -0.00114 0.00036 1.99213 A12 1.85953 -0.00024 -0.00388 -0.00164 -0.00552 1.85401 A13 1.93354 0.00004 0.00525 0.00108 0.00632 1.93986 A14 2.05220 -0.00036 -0.00317 -0.00248 -0.00565 2.04655 A15 1.86848 -0.00007 -0.00086 0.00032 -0.00055 1.86794 A16 1.79634 0.00016 -0.00301 -0.00053 -0.00354 1.79281 A17 2.08168 0.00002 -0.00024 0.00081 0.00062 2.08229 A18 1.98442 -0.00002 0.00554 -0.00086 0.00468 1.98910 A19 2.20342 0.00000 -0.00470 0.00023 -0.00448 2.19894 A20 2.01789 0.00014 0.00202 0.00087 0.00289 2.02078 A21 2.05315 -0.00014 0.00290 -0.00050 0.00248 2.05563 A22 2.10740 -0.00037 -0.00494 -0.00320 -0.00816 2.09924 A23 2.09899 0.00079 0.00514 0.00412 0.00927 2.10826 A24 2.07655 -0.00043 -0.00022 -0.00086 -0.00108 2.07547 A25 2.13231 0.00039 0.00045 0.00080 0.00125 2.13356 A26 2.02861 -0.00020 -0.00152 0.00006 -0.00145 2.02716 A27 2.12225 -0.00019 0.00106 -0.00086 0.00021 2.12246 A28 2.07503 -0.00012 -0.00032 -0.00020 -0.00053 2.07450 A29 2.09117 0.00004 0.00046 -0.00038 0.00008 2.09125 A30 2.11698 0.00008 -0.00014 0.00059 0.00045 2.11743 A31 2.07528 -0.00011 0.00003 -0.00031 -0.00028 2.07500 A32 2.10333 0.00011 -0.00015 0.00057 0.00043 2.10376 A33 2.10457 0.00000 0.00012 -0.00026 -0.00014 2.10443 A34 2.07307 0.00015 0.00016 0.00015 0.00031 2.07338 A35 2.11885 -0.00011 -0.00016 -0.00015 -0.00030 2.11855 A36 2.09126 -0.00004 0.00000 -0.00001 0.00000 2.09126 A37 2.13412 0.00011 -0.00009 0.00043 0.00033 2.13446 A38 2.03150 -0.00011 0.00062 -0.00093 -0.00030 2.03120 A39 2.11756 0.00000 -0.00053 0.00050 -0.00003 2.11753 A40 2.37712 0.00036 0.01139 0.00187 0.01328 2.39040 A41 4.09875 -0.00003 0.00629 -0.00096 0.00538 4.10412 A42 3.13934 0.00004 0.00202 0.00023 0.00226 3.14160 A43 3.08230 0.00026 0.00046 0.00120 0.00164 3.08394 A44 3.08616 0.00026 -0.00138 0.00174 0.00036 3.08651 D1 -1.99755 0.00003 0.01156 -0.00007 0.01141 -1.98614 D2 2.00360 0.00011 -0.00253 0.00059 -0.00186 2.00174 D3 0.00018 -0.00002 0.00242 -0.00072 0.00167 0.00186 D4 -0.01784 0.00013 -0.01438 0.00423 -0.01019 -0.02803 D5 1.38428 -0.00008 -0.00343 0.00107 -0.00236 1.38191 D6 -0.03591 -0.00009 0.00046 -0.00193 -0.00145 -0.03736 D7 -0.02297 -0.00023 0.01470 -0.00635 0.00837 -0.01459 D8 -1.43886 0.00001 0.00742 -0.00379 0.00355 -1.43532 D9 0.01532 0.00002 -0.00271 -0.00104 -0.00371 0.01161 D10 -1.06695 0.00002 -0.00202 -0.00123 -0.00322 -1.07017 D11 1.11748 0.00006 -0.00831 -0.00027 -0.00859 1.10889 D12 -0.01037 0.00004 -0.00484 0.00272 -0.00212 -0.01249 D13 -3.12784 0.00000 -0.00362 -0.00008 -0.00370 -3.13154 D14 1.00339 0.00010 -0.00609 0.00285 -0.00327 1.00011 D15 -2.11408 0.00006 -0.00487 0.00005 -0.00486 -2.11894 D16 2.06656 0.00021 -0.00570 0.00373 -0.00201 2.06455 D17 -1.05091 0.00017 -0.00448 0.00092 -0.00359 -1.05450 D18 3.13347 -0.00001 -0.00686 0.00250 -0.00438 3.12910 D19 0.01601 -0.00004 -0.00564 -0.00031 -0.00596 0.01004 D20 -2.07892 -0.00016 -0.00655 0.00166 -0.00491 -2.08383 D21 1.08680 -0.00020 -0.00533 -0.00115 -0.00649 1.08031 D22 -1.01960 -0.00005 -0.00433 0.00198 -0.00236 -1.02196 D23 2.14612 -0.00009 -0.00310 -0.00082 -0.00395 2.14217 D24 0.19802 0.00000 0.00620 -0.00219 0.00398 0.20200 D25 -0.38115 -0.00002 0.00288 0.00301 0.00589 -0.37527 D26 0.34766 -0.00006 -0.00312 -0.00486 -0.00796 0.33970 D27 -0.12327 0.00019 -0.00641 0.00619 -0.00018 -0.12345 D28 -3.11562 -0.00012 0.00003 -0.00326 -0.00322 -3.11884 D29 0.02159 -0.00003 0.00329 -0.00367 -0.00041 0.02118 D30 0.00216 -0.00007 -0.00109 -0.00042 -0.00153 0.00063 D31 3.13936 0.00002 0.00216 -0.00083 0.00129 3.14065 D32 3.11544 0.00009 -0.00206 0.00439 0.00236 3.11781 D33 -0.02927 0.00016 0.00102 0.00357 0.00460 -0.02467 D34 -0.00245 0.00005 -0.00079 0.00167 0.00090 -0.00155 D35 3.13603 0.00013 0.00229 0.00084 0.00313 3.13916 D36 0.00058 0.00000 0.00100 -0.00079 0.00022 0.00080 D37 -3.14152 0.00003 0.00201 -0.00115 0.00085 -3.14067 D38 -3.13639 -0.00009 -0.00243 -0.00036 -0.00274 -3.13913 D39 0.00469 -0.00006 -0.00143 -0.00072 -0.00211 0.00258 D40 -0.02608 0.00000 -0.00005 0.00313 0.00308 -0.02300 D41 3.11115 0.00009 0.00318 0.00272 0.00588 3.11703 D42 -0.00303 0.00007 0.00093 0.00076 0.00170 -0.00133 D43 3.13848 0.00005 0.00123 0.00003 0.00126 3.13973 D44 3.13909 0.00005 -0.00009 0.00113 0.00106 3.14015 D45 -0.00259 0.00002 0.00021 0.00039 0.00062 -0.00198 D46 0.00276 -0.00008 -0.00268 0.00041 -0.00228 0.00048 D47 3.14072 0.00000 0.00041 -0.00003 0.00038 3.14109 D48 -3.13875 -0.00006 -0.00298 0.00114 -0.00184 -3.14059 D49 -0.00079 0.00002 0.00011 0.00071 0.00082 0.00003 D50 -0.00002 0.00002 0.00268 -0.00167 0.00101 0.00099 D51 -3.13834 -0.00006 -0.00054 -0.00080 -0.00133 -3.13967 D52 -3.13804 -0.00006 -0.00036 -0.00124 -0.00160 -3.13964 D53 0.00683 -0.00013 -0.00358 -0.00037 -0.00395 0.00288 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.048874 0.001800 NO RMS Displacement 0.009202 0.001200 NO Predicted change in Energy=-1.233355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:27:19 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.007991 -0.864094 0.094187 2 47 0 0.072374 0.149353 2.787352 3 47 0 2.414025 -0.969615 1.394418 4 47 0 2.493087 -0.651707 4.261235 5 47 0 0.005252 -0.767195 5.475494 6 47 0 -2.424151 -0.313780 4.243797 7 47 0 -2.432290 -0.530578 1.364633 8 7 0 0.251995 2.504586 2.439211 9 6 0 0.303844 3.008586 1.178952 10 6 0 0.436492 4.385009 0.926585 11 6 0 0.519339 5.270833 2.017323 12 6 0 0.464909 4.748391 3.323385 13 6 0 0.330202 3.359144 3.491991 14 1 0 0.624065 6.340055 1.853566 15 1 0 0.238345 2.285541 0.371272 16 1 0 0.473019 4.745172 -0.096999 17 1 0 0.525580 5.394422 4.193657 18 1 0 0.282287 2.912687 4.480058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.878658 0.000000 3 Ag 2.750980 2.945451 0.000000 4 Ag 4.864646 2.945144 2.885473 0.000000 5 Ag 5.382195 2.840893 4.743241 2.770755 0.000000 6 Ag 4.833212 2.927177 5.653055 4.928867 2.761279 7 Ag 2.757262 2.959693 4.866252 5.715270 4.785058 8 N 4.112752 2.387590 4.223273 4.278370 4.470397 9 C 4.033808 3.288729 4.508367 5.262223 5.727648 10 C 5.333247 4.640669 5.727259 6.381063 6.886490 11 C 6.450880 5.198295 6.551414 6.633799 6.977178 12 C 6.492406 4.646780 6.341574 5.844153 5.938396 13 C 5.430947 3.296323 5.242164 4.621334 4.589831 14 H 7.442759 6.284990 7.539631 7.627243 8.000893 15 H 3.171381 3.229285 4.046783 5.370577 5.952026 16 H 5.633097 5.440730 6.216962 7.225038 7.852240 17 H 7.500625 5.449205 7.204368 6.358563 6.315012 18 H 5.795187 3.247357 5.397939 4.200050 3.822195 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.887327 0.000000 8 N 4.285029 4.191935 0.000000 9 C 5.279521 4.477342 1.358291 0.000000 10 C 6.423845 5.708309 2.420344 1.405640 0.000000 11 C 6.693969 6.541749 2.810975 2.422202 1.407571 12 C 5.900796 6.332297 2.421107 2.766126 2.424357 13 C 4.652101 5.223691 1.358209 2.339601 2.764960 14 H 7.699243 7.535646 3.897722 3.414136 2.171793 15 H 5.370457 4.006193 2.079552 1.086016 2.180687 16 H 7.268363 6.197639 3.391377 2.161574 1.085714 17 H 6.425496 7.201250 3.391767 3.850951 3.420616 18 H 4.217904 5.378743 2.081471 3.302568 3.849504 11 12 13 14 15 11 C 0.000000 12 C 1.407731 0.000000 13 C 2.421770 1.405909 0.000000 14 H 1.086747 2.172347 3.414179 0.000000 15 H 3.420585 3.851225 3.301506 4.334173 0.000000 16 H 2.179179 3.420395 3.849976 2.524117 2.514783 17 H 2.179850 1.085546 2.161681 2.525856 4.935410 18 H 3.417910 2.177395 1.085309 4.331526 4.156604 16 17 18 16 H 0.000000 17 H 4.339818 0.000000 18 H 4.933946 2.510025 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.254527 -1.056521 -1.201122 2 47 0 -0.015725 0.007333 0.213389 3 47 0 0.058675 -2.695327 -0.955273 4 47 0 -2.480345 -1.550950 -0.200468 5 47 0 -2.536833 1.217916 -0.285789 6 47 0 -0.341824 2.889768 -0.178524 7 47 0 2.195021 1.675142 -0.831025 8 7 0 0.606670 -0.321968 2.494786 9 6 0 1.792268 -0.908554 2.803380 10 6 0 2.188008 -1.146840 4.130946 11 6 0 1.325569 -0.765289 5.175874 12 6 0 0.097153 -0.156752 4.855899 13 6 0 -0.225090 0.047899 3.502806 14 1 0 1.603469 -0.938194 6.212163 15 1 0 2.421607 -1.186797 1.963175 16 1 0 3.145213 -1.617819 4.332720 17 1 0 -0.598671 0.153077 5.629362 18 1 0 -1.160005 0.514777 3.209796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1229286 0.1216569 0.0989036 Leave Link 202 at Wed Jul 16 13:27:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1934.9649067561 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:27:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19600. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:27:58 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:28:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9989.90796976023 Leave Link 401 at Wed Jul 16 13:28:31 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.70672904259 DIIS: error= 2.79D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.70672904259 IErMin= 1 ErrMin= 2.79D-02 ErrMax= 2.79D-02 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 1.94D-01 IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.92D-02 MaxDP=1.45D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.42343821558 Delta-E= 1.283290827007 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.29D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.70672904259 IErMin= 1 ErrMin= 2.79D-02 ErrMax= 1.29D-01 EMaxC= 1.00D+00 BMatC= 8.66D+00 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D+00 0.165D-01 Coeff: 0.984D+00 0.165D-01 Gap= -0.056 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=8.03D-02 DE= 1.28D+00 OVMax= 9.92D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.85038975846 Delta-E= -1.426951542874 Rises=F Damp=F DIIS: error= 4.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85038975846 IErMin= 3 ErrMin= 4.01D-03 ErrMax= 4.01D-03 EMaxC= 1.00D+00 BMatC= 8.47D-03 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.187D-01 0.104D+01 Coeff: -0.557D-01 0.187D-01 0.104D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=1.60D-02 DE=-1.43D+00 OVMax= 1.59D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.85251334057 Delta-E= -0.002123582110 Rises=F Damp=F DIIS: error= 3.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85251334057 IErMin= 4 ErrMin= 3.85D-03 ErrMax= 3.85D-03 EMaxC= 1.00D+00 BMatC= 5.71D-03 BMatP= 8.47D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.265D-02 0.510D+00 0.531D+00 Coeff: -0.442D-01 0.265D-02 0.510D+00 0.531D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.46D-02 DE=-2.12D-03 OVMax= 1.28D-02 Cycle 5 Pass 1 IDiag 1: E= -1268.85367811320 Delta-E= -0.001164772636 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85367811320 IErMin= 5 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 5.71D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01-0.857D-03 0.226D+00 0.356D+00 0.442D+00 Coeff: -0.225D-01-0.857D-03 0.226D+00 0.356D+00 0.442D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=5.19D-03 DE=-1.16D-03 OVMax= 5.88D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85397359666 Delta-E= -0.000295483451 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85397359666 IErMin= 6 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D+00 BMatC= 5.20D-05 BMatP= 1.17D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02-0.325D-03 0.577D-01 0.114D+00 0.219D+00 0.616D+00 Coeff: -0.636D-02-0.325D-03 0.577D-01 0.114D+00 0.219D+00 0.616D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=8.21D-04 DE=-2.95D-04 OVMax= 4.29D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85398891176 Delta-E= -0.000015315108 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85398891176 IErMin= 7 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D+00 BMatC= 1.35D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.479D-05-0.265D-02 0.157D-01 0.642D-01 0.374D+00 Coeff-Com: 0.549D+00 Coeff: -0.278D-03-0.479D-05-0.265D-02 0.157D-01 0.642D-01 0.374D+00 Coeff: 0.549D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=6.96D-04 DE=-1.53D-05 OVMax= 4.20D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85399460697 Delta-E= -0.000005695205 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85399460697 IErMin= 8 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03 0.117D-04-0.714D-02-0.192D-02 0.162D-01 0.154D+00 Coeff-Com: 0.309D+00 0.530D+00 Coeff: 0.415D-03 0.117D-04-0.714D-02-0.192D-02 0.162D-01 0.154D+00 Coeff: 0.309D+00 0.530D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=3.71D-04 DE=-5.70D-06 OVMax= 3.09D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85399609740 Delta-E= -0.000001490431 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85399609740 IErMin= 9 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D+00 BMatC= 1.81D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03 0.923D-06-0.210D-02-0.293D-02-0.410D-02-0.781D-03 Coeff-Com: 0.342D-01 0.154D+00 0.822D+00 Coeff: 0.182D-03 0.923D-06-0.210D-02-0.293D-02-0.410D-02-0.781D-03 Coeff: 0.342D-01 0.154D+00 0.822D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=5.07D-04 DE=-1.49D-06 OVMax= 4.21D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85399747548 Delta-E= -0.000001378084 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85399747548 IErMin=10 ErrMin= 4.67D-05 ErrMax= 4.67D-05 EMaxC= 1.00D+00 BMatC= 1.23D-07 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-05-0.184D-05 0.808D-03-0.804D-03-0.635D-02-0.387D-01 Coeff-Com: -0.559D-01-0.927D-01 0.344D+00 0.850D+00 Coeff: -0.975D-05-0.184D-05 0.808D-03-0.804D-03-0.635D-02-0.387D-01 Coeff: -0.559D-01-0.927D-01 0.344D+00 0.850D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=5.72D-04 DE=-1.38D-06 OVMax= 4.49D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85399868654 Delta-E= -0.000001211054 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85399868654 IErMin=11 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D+00 BMatC= 1.08D-07 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03-0.446D-05 0.447D-02 0.517D-02 0.123D-02-0.361D-01 Coeff-Com: -0.976D-01-0.372D+00-0.114D+01 0.109D+01 0.155D+01 Coeff: -0.334D-03-0.446D-05 0.447D-02 0.517D-02 0.123D-02-0.361D-01 Coeff: -0.976D-01-0.372D+00-0.114D+01 0.109D+01 0.155D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=1.47D-03 DE=-1.21D-06 OVMax= 1.27D-02 Cycle 12 Pass 1 IDiag 1: E= -1268.85400081268 Delta-E= -0.000002126147 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85400081268 IErMin=12 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D+00 BMatC= 3.55D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03-0.814D-06 0.278D-02 0.380D-02 0.279D-02-0.144D-01 Coeff-Com: -0.485D-01-0.221D+00-0.883D+00 0.510D+00 0.103D+01 0.615D+00 Coeff: -0.226D-03-0.814D-06 0.278D-02 0.380D-02 0.279D-02-0.144D-01 Coeff: -0.485D-01-0.221D+00-0.883D+00 0.510D+00 0.103D+01 0.615D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=5.15D-04 DE=-2.13D-06 OVMax= 4.40D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85400109126 Delta-E= -0.000000278575 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85400109126 IErMin=13 ErrMin= 5.44D-06 ErrMax= 5.44D-06 EMaxC= 1.00D+00 BMatC= 5.70D-09 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04 0.980D-06-0.653D-03-0.408D-03 0.112D-02 0.987D-02 Coeff-Com: 0.237D-01 0.555D-01 0.496D-01-0.211D+00-0.160D+00 0.281D+00 Coeff-Com: 0.951D+00 Coeff: 0.379D-04 0.980D-06-0.653D-03-0.408D-03 0.112D-02 0.987D-02 Coeff: 0.237D-01 0.555D-01 0.496D-01-0.211D+00-0.160D+00 0.281D+00 Coeff: 0.951D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=2.52D-04 DE=-2.79D-07 OVMax= 2.17D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85400113969 Delta-E= -0.000000048427 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85400113969 IErMin=14 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D+00 BMatC= 1.13D-09 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04-0.827D-06-0.557D-03-0.580D-03 0.108D-03 0.554D-02 Coeff-Com: 0.146D-01 0.461D-01 0.127D+00-0.145D+00-0.196D+00 0.408D-01 Coeff-Com: 0.407D+00 0.701D+00 Coeff: 0.389D-04-0.827D-06-0.557D-03-0.580D-03 0.108D-03 0.554D-02 Coeff: 0.146D-01 0.461D-01 0.127D+00-0.145D+00-0.196D+00 0.408D-01 Coeff: 0.407D+00 0.701D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=4.92D-05 DE=-4.84D-08 OVMax= 4.50D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85400114261 Delta-E= -0.000000002925 Rises=F Damp=F DIIS: error= 9.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85400114261 IErMin=15 ErrMin= 9.20D-07 ErrMax= 9.20D-07 EMaxC= 1.00D+00 BMatC= 2.26D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-05 0.456D-07-0.541D-04-0.122D-03-0.276D-03-0.213D-03 Coeff-Com: -0.673D-03 0.374D-02 0.344D-01 0.291D-02-0.316D-01-0.606D-01 Coeff-Com: -0.106D+00 0.280D+00 0.879D+00 Coeff: 0.612D-05 0.456D-07-0.541D-04-0.122D-03-0.276D-03-0.213D-03 Coeff: -0.673D-03 0.374D-02 0.344D-01 0.291D-02-0.316D-01-0.606D-01 Coeff: -0.106D+00 0.280D+00 0.879D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=1.24D-05 DE=-2.92D-09 OVMax= 1.08D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.85400114294 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85400114294 IErMin=16 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D+00 BMatC= 5.10D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-06 0.159D-06 0.152D-04-0.180D-04-0.141D-03-0.529D-03 Coeff-Com: -0.145D-02-0.190D-02 0.661D-02 0.126D-01 0.816D-03-0.343D-01 Coeff-Com: -0.898D-01 0.658D-01 0.438D+00 0.604D+00 Coeff: 0.198D-06 0.159D-06 0.152D-04-0.180D-04-0.141D-03-0.529D-03 Coeff: -0.145D-02-0.190D-02 0.661D-02 0.126D-01 0.816D-03-0.343D-01 Coeff: -0.898D-01 0.658D-01 0.438D+00 0.604D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.50D-06 DE=-3.34D-10 OVMax= 4.18D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.85400114302 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85400114302 IErMin=17 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D+00 BMatC= 1.37D-11 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05-0.207D-07 0.180D-04 0.184D-04-0.103D-05-0.209D-03 Coeff-Com: -0.446D-03-0.164D-02-0.402D-02 0.446D-02 0.641D-02-0.235D-02 Coeff-Com: -0.156D-01-0.401D-01-0.118D-01 0.325D+00 0.741D+00 Coeff: -0.118D-05-0.207D-07 0.180D-04 0.184D-04-0.103D-05-0.209D-03 Coeff: -0.446D-03-0.164D-02-0.402D-02 0.446D-02 0.641D-02-0.235D-02 Coeff: -0.156D-01-0.401D-01-0.118D-01 0.325D+00 0.741D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=2.89D-06 DE=-8.00D-11 OVMax= 2.61D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.85400114306 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85400114306 IErMin=18 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D+00 BMatC= 3.33D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-06-0.335D-07 0.243D-05 0.113D-04 0.329D-04 0.577D-04 Coeff-Com: 0.211D-03-0.154D-03-0.336D-02-0.915D-03 0.220D-02 0.729D-02 Coeff-Com: 0.168D-01-0.311D-01-0.117D+00-0.155D-01 0.287D+00 0.854D+00 Coeff: -0.439D-06-0.335D-07 0.243D-05 0.113D-04 0.329D-04 0.577D-04 Coeff: 0.211D-03-0.154D-03-0.336D-02-0.915D-03 0.220D-02 0.729D-02 Coeff: 0.168D-01-0.311D-01-0.117D+00-0.155D-01 0.287D+00 0.854D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=9.36D-07 DE=-3.18D-11 OVMax= 2.23D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.85400114304 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1268.85400114306 IErMin=19 ErrMin= 9.68D-08 ErrMax= 9.68D-08 EMaxC= 1.00D+00 BMatC= 2.00D-12 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-06 0.305D-09-0.509D-05 0.684D-06 0.223D-04 0.120D-03 Coeff-Com: 0.295D-03 0.556D-03-0.739D-03-0.240D-02-0.894D-03 0.583D-02 Coeff-Com: 0.170D-01-0.477D-02-0.724D-01-0.146D+00-0.111D+00 0.583D+00 Coeff-Com: 0.731D+00 Coeff: 0.130D-06 0.305D-09-0.509D-05 0.684D-06 0.223D-04 0.120D-03 Coeff: 0.295D-03 0.556D-03-0.739D-03-0.240D-02-0.894D-03 0.583D-02 Coeff: 0.170D-01-0.477D-02-0.724D-01-0.146D+00-0.111D+00 0.583D+00 Coeff: 0.731D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=6.92D-07 DE= 1.82D-11 OVMax= 2.10D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85400114303 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.85400114306 IErMin=20 ErrMin= 5.26D-08 ErrMax= 5.26D-08 EMaxC= 1.00D+00 BMatC= 5.93D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-06 0.595D-08-0.380D-05-0.401D-05 0.748D-06 0.486D-04 Coeff-Com: 0.855D-04 0.398D-03 0.985D-03-0.123D-02-0.139D-02 0.853D-03 Coeff-Com: 0.351D-02 0.974D-02 0.259D-02-0.942D-01-0.187D+00 0.508D-01 Coeff-Com: 0.444D+00 0.771D+00 Coeff: 0.233D-06 0.595D-08-0.380D-05-0.401D-05 0.748D-06 0.486D-04 Coeff: 0.855D-04 0.398D-03 0.985D-03-0.123D-02-0.139D-02 0.853D-03 Coeff: 0.351D-02 0.974D-02 0.259D-02-0.942D-01-0.187D+00 0.508D-01 Coeff: 0.444D+00 0.771D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=4.80D-07 DE= 7.73D-12 OVMax= 8.15D-07 SCF Done: E(UB+HF-LYP) = -1268.85400114 A.U. after 20 cycles Convg = 0.7934D-08 -V/T = 3.0312 S**2 = 0.7570 KE= 6.246674420768D+02 PE=-6.639540119533D+03 EE= 2.811053769557D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 13:34:10 2008, MaxMem= 1009254400 cpu: 1307.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4564 LenP2D= 19600. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:34:33 2008, MaxMem= 1009254400 cpu: 47.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:34:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:36:10 2008, MaxMem= 1009254400 cpu: 300.5 (Enter /share/apps//g03/l716.exe) Dipole = 4.18152477D-01-2.54015992D-01 2.06312754D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000142540 -0.000876542 0.000470058 2 47 -0.000082255 -0.001297718 -0.000869824 3 47 -0.000644899 0.000269816 0.000092910 4 47 -0.000659954 0.000110881 0.000272356 5 47 -0.000062115 0.000270464 -0.000650649 6 47 0.000941593 -0.000144602 0.000198895 7 47 0.000134425 0.000245101 0.000025824 8 7 0.000241195 0.000276999 0.000258770 9 6 0.000076081 0.000313233 0.000103018 10 6 -0.000087422 -0.000150876 -0.000305871 11 6 0.000055257 0.000216262 0.000090664 12 6 -0.000020141 -0.000302929 -0.000018854 13 6 -0.000081691 0.000677678 0.000074695 14 1 -0.000046875 -0.000005979 0.000027823 15 1 -0.000010911 0.000491735 0.000160934 16 1 0.000052195 -0.000030645 0.000059086 17 1 -0.000050734 0.000025321 -0.000010762 18 1 0.000103714 -0.000088199 0.000020927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297718 RMS 0.000369316 Leave Link 716 at Wed Jul 16 13:36:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707152 RMS 0.000172047 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Trust test= 4.38D+00 RLast= 8.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00286 0.00640 0.01026 0.01265 Eigenvalues --- 0.01818 0.01919 0.02005 0.02031 0.02130 Eigenvalues --- 0.02230 0.02367 0.02422 0.02850 0.03246 Eigenvalues --- 0.03466 0.06307 0.07136 0.07564 0.07923 Eigenvalues --- 0.09337 0.09967 0.10512 0.12708 0.13028 Eigenvalues --- 0.13891 0.15164 0.15495 0.16001 0.16021 Eigenvalues --- 0.16182 0.16434 0.17843 0.19355 0.21738 Eigenvalues --- 0.22092 0.23782 0.34948 0.35024 0.35125 Eigenvalues --- 0.35339 0.35749 0.39835 0.42935 0.44572 Eigenvalues --- 0.46083 0.47632 0.522641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.97429481D-04. Quartic linear search produced a step of 0.01675. Iteration 1 RMS(Cart)= 0.02094007 RMS(Int)= 0.00036334 Iteration 2 RMS(Cart)= 0.00027191 RMS(Int)= 0.00010757 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.43987 -0.00034 -0.00009 -0.00896 -0.00902 5.43086 R2 5.19860 -0.00034 -0.00002 -0.02543 -0.02545 5.17314 R3 5.21047 -0.00010 -0.00001 -0.00538 -0.00522 5.20525 R4 5.99304 0.00071 -0.00105 0.15874 0.15763 6.15067 R5 5.56610 -0.00049 -0.00018 -0.01426 -0.01451 5.55159 R6 5.56552 -0.00022 -0.00024 0.02641 0.02619 5.59170 R7 5.36851 -0.00020 0.00002 0.00536 0.00540 5.37391 R8 5.53156 -0.00038 -0.00016 0.01689 0.01678 5.54834 R9 5.59301 -0.00015 -0.00026 0.00788 0.00734 5.60035 R10 4.51189 0.00069 0.00046 0.01058 0.01111 4.52301 R11 5.45275 0.00003 0.00005 0.00808 0.00815 5.46090 R12 5.23597 -0.00050 -0.00009 0.00219 0.00208 5.23805 R13 5.21806 -0.00059 -0.00007 -0.01091 -0.01098 5.20708 R14 5.45626 0.00001 0.00006 -0.00132 -0.00121 5.45505 R15 2.56680 0.00002 0.00000 -0.00090 -0.00083 2.56597 R16 2.56664 0.00029 0.00001 0.00273 0.00274 2.56939 R17 2.65627 -0.00004 0.00000 0.00108 0.00108 2.65736 R18 2.05227 0.00014 0.00002 0.00278 0.00278 2.05506 R19 2.65992 0.00019 0.00000 -0.00021 -0.00022 2.65971 R20 2.05170 -0.00007 0.00000 -0.00116 -0.00117 2.05054 R21 2.66023 0.00004 0.00001 0.00200 0.00200 2.66222 R22 2.05365 -0.00001 0.00000 -0.00019 -0.00019 2.05346 R23 2.65678 -0.00019 0.00000 -0.00236 -0.00236 2.65442 R24 2.05138 0.00001 0.00000 0.00007 0.00007 2.05145 R25 2.05094 0.00005 0.00000 0.00009 0.00009 2.05103 A1 1.12237 -0.00015 0.00012 -0.01643 -0.01634 1.10602 A2 2.16635 0.00002 -0.00007 0.01007 0.00968 2.17603 A3 1.49915 -0.00012 0.00000 -0.00679 -0.00679 1.49236 A4 1.47857 -0.00012 0.00010 -0.02485 -0.02464 1.45393 A5 1.97729 0.00009 0.00011 -0.00737 -0.00744 1.96985 A6 1.96707 0.00005 0.00012 -0.01300 -0.01327 1.95380 A7 1.78541 0.00030 -0.00018 0.03084 0.03069 1.81610 A8 1.92165 0.00001 0.00011 -0.00670 -0.00671 1.91494 A9 1.93711 0.00006 0.00005 0.00082 0.00070 1.93782 A10 1.81933 0.00012 -0.00012 0.01174 0.01173 1.83106 A11 1.99213 -0.00012 0.00001 -0.00756 -0.00756 1.98456 A12 1.85401 -0.00019 -0.00009 0.00030 0.00021 1.85422 A13 1.93986 0.00003 0.00011 -0.00563 -0.00548 1.93438 A14 2.04655 -0.00030 -0.00009 -0.00122 -0.00127 2.04528 A15 1.86794 -0.00010 -0.00001 0.00319 0.00325 1.87118 A16 1.79281 0.00010 -0.00006 0.00258 0.00252 1.79532 A17 2.08229 0.00002 0.00001 0.00267 0.00246 2.08475 A18 1.98910 -0.00005 0.00008 -0.01273 -0.01273 1.97637 A19 2.19894 0.00004 -0.00008 0.00898 0.00891 2.20785 A20 2.02078 0.00010 0.00005 0.00134 0.00132 2.02210 A21 2.05563 -0.00014 0.00004 -0.00984 -0.01032 2.04531 A22 2.09924 -0.00026 -0.00014 0.00070 0.00055 2.09978 A23 2.10826 0.00042 0.00016 0.00265 0.00271 2.11097 A24 2.07547 -0.00015 -0.00002 -0.00296 -0.00304 2.07243 A25 2.13356 0.00015 0.00002 0.00263 0.00267 2.13623 A26 2.02716 -0.00012 -0.00002 0.00110 0.00105 2.02822 A27 2.12246 -0.00003 0.00000 -0.00373 -0.00373 2.11873 A28 2.07450 -0.00007 -0.00001 -0.00060 -0.00061 2.07389 A29 2.09125 0.00003 0.00000 -0.00138 -0.00138 2.08987 A30 2.11743 0.00003 0.00001 0.00198 0.00199 2.11942 A31 2.07500 -0.00005 0.00000 -0.00125 -0.00126 2.07374 A32 2.10376 0.00006 0.00001 0.00205 0.00206 2.10582 A33 2.10443 -0.00001 0.00000 -0.00080 -0.00080 2.10363 A34 2.07338 0.00009 0.00001 0.00103 0.00104 2.07442 A35 2.11855 -0.00007 -0.00001 -0.00069 -0.00070 2.11784 A36 2.09126 -0.00003 0.00000 -0.00033 -0.00034 2.09092 A37 2.13446 0.00002 0.00001 0.00116 0.00119 2.13564 A38 2.03120 -0.00008 -0.00001 -0.00341 -0.00342 2.02778 A39 2.11753 0.00005 0.00000 0.00224 0.00223 2.11976 A40 2.39040 0.00023 0.00022 -0.01584 -0.01578 2.37461 A41 4.10412 -0.00006 0.00009 -0.01511 -0.01520 4.08892 A42 3.14160 0.00001 0.00004 -0.00275 -0.00278 3.13881 A43 3.08394 0.00022 0.00003 0.00426 0.00429 3.08823 A44 3.08651 0.00023 0.00001 0.00905 0.00899 3.09550 D1 -1.98614 0.00001 0.00019 -0.02135 -0.02104 -2.00718 D2 2.00174 0.00006 -0.00003 0.00873 0.00855 2.01029 D3 0.00186 -0.00001 0.00003 -0.00665 -0.00654 -0.00468 D4 -0.02803 0.00013 -0.00017 0.04655 0.04659 0.01856 D5 1.38191 -0.00009 -0.00004 0.00961 0.00956 1.39147 D6 -0.03736 -0.00007 -0.00002 -0.01064 -0.01082 -0.04818 D7 -0.01459 -0.00021 0.00014 -0.05788 -0.05776 -0.07236 D8 -1.43532 0.00002 0.00006 -0.03022 -0.02974 -1.46505 D9 0.01161 0.00000 -0.00006 -0.00186 -0.00203 0.00958 D10 -1.07017 0.00000 -0.00005 -0.00322 -0.00340 -1.07357 D11 1.10889 0.00006 -0.00014 0.01189 0.01180 1.12070 D12 -0.01249 0.00002 -0.00004 0.01944 0.01938 0.00689 D13 -3.13154 -0.00002 -0.00006 -0.00075 -0.00086 -3.13240 D14 1.00011 0.00009 -0.00005 0.02255 0.02259 1.02270 D15 -2.11894 0.00005 -0.00008 0.00237 0.00235 -2.11659 D16 2.06455 0.00017 -0.00003 0.02531 0.02533 2.08988 D17 -1.05450 0.00013 -0.00006 0.00512 0.00509 -1.04941 D18 3.12910 0.00001 -0.00007 0.02218 0.02216 -3.13193 D19 0.01004 -0.00003 -0.00010 0.00200 0.00192 0.01197 D20 -2.08383 -0.00013 -0.00008 0.01830 0.01829 -2.06553 D21 1.08031 -0.00017 -0.00011 -0.00189 -0.00195 1.07836 D22 -1.02196 -0.00006 -0.00004 0.01626 0.01635 -1.00561 D23 2.14217 -0.00010 -0.00007 -0.00393 -0.00389 2.13828 D24 0.20200 -0.00001 0.00007 -0.01621 -0.01602 0.18598 D25 -0.37527 -0.00004 0.00010 -0.00278 -0.00267 -0.37794 D26 0.33970 -0.00002 -0.00013 -0.00635 -0.00666 0.33304 D27 -0.12345 0.00015 0.00000 0.03714 0.03698 -0.08647 D28 -3.11884 -0.00006 -0.00005 -0.02190 -0.02190 -3.14074 D29 0.02118 -0.00003 -0.00001 -0.02203 -0.02190 -0.00072 D30 0.00063 -0.00001 -0.00003 -0.00202 -0.00203 -0.00140 D31 3.14065 0.00002 0.00002 -0.00215 -0.00203 3.13862 D32 3.11781 0.00007 0.00004 0.02589 0.02590 -3.13948 D33 -0.02467 0.00008 0.00008 0.02409 0.02415 -0.00052 D34 -0.00155 0.00003 0.00002 0.00593 0.00592 0.00438 D35 3.13916 0.00004 0.00005 0.00413 0.00417 -3.13985 D36 0.00080 -0.00002 0.00000 -0.00323 -0.00323 -0.00243 D37 -3.14067 -0.00001 0.00001 -0.00302 -0.00299 3.13952 D38 -3.13913 -0.00005 -0.00005 -0.00310 -0.00323 3.14083 D39 0.00258 -0.00004 -0.00004 -0.00289 -0.00299 -0.00041 D40 -0.02300 0.00002 0.00005 0.01576 0.01580 -0.00719 D41 3.11703 0.00005 0.00010 0.01564 0.01581 3.13284 D42 -0.00133 0.00002 0.00003 0.00461 0.00463 0.00330 D43 3.13973 0.00003 0.00002 0.00277 0.00279 -3.14066 D44 3.14015 0.00002 0.00002 0.00440 0.00438 -3.13866 D45 -0.00198 0.00003 0.00001 0.00255 0.00254 0.00057 D46 0.00048 0.00000 -0.00004 -0.00097 -0.00100 -0.00053 D47 3.14109 0.00001 0.00001 0.00088 0.00089 -3.14120 D48 -3.14059 -0.00001 -0.00003 0.00087 0.00083 -3.13975 D49 0.00003 0.00000 0.00001 0.00273 0.00273 0.00276 D50 0.00099 -0.00003 0.00002 -0.00443 -0.00441 -0.00342 D51 -3.13967 -0.00004 -0.00002 -0.00254 -0.00257 3.14094 D52 -3.13964 -0.00004 -0.00003 -0.00626 -0.00628 3.13726 D53 0.00288 -0.00005 -0.00007 -0.00436 -0.00444 -0.00156 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.131624 0.001800 NO RMS Displacement 0.020966 0.001200 NO Predicted change in Energy=-9.776262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:36:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006827 -0.933746 0.115706 2 47 0 0.078624 0.150135 2.775993 3 47 0 2.406137 -1.006507 1.406549 4 47 0 2.493123 -0.672596 4.275660 5 47 0 -0.008812 -0.772165 5.464604 6 47 0 -2.429363 -0.313051 4.230604 7 47 0 -2.433070 -0.516014 1.351064 8 7 0 0.274269 2.511195 2.435666 9 6 0 0.310293 3.021572 1.177900 10 6 0 0.425298 4.400496 0.927354 11 6 0 0.503062 5.284521 2.019776 12 6 0 0.466942 4.755789 3.325082 13 6 0 0.353984 3.365477 3.490429 14 1 0 0.591649 6.355758 1.860397 15 1 0 0.246490 2.301554 0.365412 16 1 0 0.451976 4.761340 -0.095639 17 1 0 0.523644 5.399969 4.197038 18 1 0 0.322965 2.913083 4.476520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.873887 0.000000 3 Ag 2.737510 2.937773 0.000000 4 Ag 4.860367 2.959002 2.889786 0.000000 5 Ag 5.351338 2.843749 4.728076 2.771855 0.000000 6 Ag 4.815218 2.936057 5.642537 4.935805 2.755469 7 Ag 2.754499 2.963576 4.864317 5.731069 4.781616 8 N 4.162793 2.393472 4.240067 4.294813 4.476053 9 C 4.107720 3.294348 4.546456 5.292234 5.733245 10 C 5.412915 4.647927 5.778324 6.420539 6.894310 11 C 6.523214 5.207105 6.601119 6.673575 6.986580 12 C 6.549455 4.654497 6.375366 5.871658 5.946610 13 C 5.477432 3.305249 5.260050 4.636652 4.598812 14 H 7.519241 6.293749 7.596136 7.671171 8.009878 15 H 3.254795 3.235381 4.085500 5.402127 5.959420 16 H 5.717445 5.445079 6.272430 7.266512 7.858009 17 H 7.553450 5.456938 7.236956 6.384440 6.323406 18 H 5.824393 3.253518 5.396991 4.196073 3.829809 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.886686 0.000000 8 N 4.302069 4.203575 0.000000 9 C 5.286249 4.480016 1.357851 0.000000 10 C 6.424802 5.702795 2.422246 1.406212 0.000000 11 C 6.694751 6.535615 2.813654 2.422159 1.407457 12 C 5.907765 6.332355 2.422062 2.764496 2.424266 13 C 4.671879 5.235507 1.359661 2.338369 2.765087 14 H 7.695285 7.525264 3.900299 3.414932 2.172853 15 H 5.379225 4.011265 2.081027 1.087489 2.180208 16 H 7.264154 6.186025 3.391495 2.160733 1.085097 17 H 6.431172 7.200040 3.392585 3.849349 3.420446 18 H 4.247791 5.396565 2.080618 3.300428 3.849604 11 12 13 14 15 11 C 0.000000 12 C 1.408789 0.000000 13 C 2.422349 1.404658 0.000000 14 H 1.086645 2.172730 3.413981 0.000000 15 H 3.420649 3.851170 3.302910 4.334822 0.000000 16 H 2.179750 3.420758 3.849405 2.527400 2.511043 17 H 2.180417 1.085583 2.160379 2.525480 4.935417 18 H 3.419319 2.177637 1.085357 4.332240 4.157045 16 17 18 16 H 0.000000 17 H 4.340514 0.000000 18 H 4.933289 2.510574 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.828927 -1.669044 -1.220725 2 47 0 -0.006507 0.003148 0.226403 3 47 0 -0.720510 -2.613770 -0.901627 4 47 0 -2.832033 -0.783533 -0.165035 5 47 0 -2.074240 1.878418 -0.316506 6 47 0 0.501078 2.855942 -0.247259 7 47 0 2.586656 0.952944 -0.848854 8 7 0 0.497634 -0.433775 2.525021 9 6 0 1.480957 -1.309569 2.856413 10 6 0 1.812955 -1.599673 4.191721 11 6 0 1.102330 -0.956945 5.222666 12 6 0 0.081159 -0.049021 4.879782 13 6 0 -0.191425 0.183314 3.521553 14 1 0 1.334834 -1.158346 6.264864 15 1 0 2.003273 -1.781422 2.027454 16 1 0 2.605658 -2.308543 4.407499 17 1 0 -0.492480 0.469694 5.641598 18 1 0 -0.968998 0.873447 3.209953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1228486 0.1207427 0.0992408 Leave Link 202 at Wed Jul 16 13:36:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1933.0070905984 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:36:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4562 LenP2D= 19576. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:37:11 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:37:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9990.92362794823 Leave Link 401 at Wed Jul 16 13:37:43 2008, MaxMem= 1009254400 cpu: 42.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.67566914676 DIIS: error= 3.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.67566914676 IErMin= 1 ErrMin= 3.17D-02 ErrMax= 3.17D-02 EMaxC= 1.00D-01 BMatC= 2.35D-01 BMatP= 2.35D-01 IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.94D-02 MaxDP=1.49D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.42191996324 Delta-E= 1.253749183525 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.29D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.67566914676 IErMin= 1 ErrMin= 3.17D-02 ErrMax= 1.29D-01 EMaxC= 1.00D+00 BMatC= 8.70D+00 BMatP= 2.35D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D+00 0.194D-01 Coeff: 0.981D+00 0.194D-01 Gap= -0.056 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.14D-03 MaxDP=8.98D-02 DE= 1.25D+00 OVMax= 9.93D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.84944901237 Delta-E= -1.427529049127 Rises=F Damp=F DIIS: error= 4.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84944901237 IErMin= 3 ErrMin= 4.53D-03 ErrMax= 4.53D-03 EMaxC= 1.00D+00 BMatC= 1.16D-02 BMatP= 2.35D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.225D-01 0.103D+01 Coeff: -0.491D-01 0.225D-01 0.103D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=2.03D-02 DE=-1.43D+00 OVMax= 1.78D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.85224122056 Delta-E= -0.002792208191 Rises=F Damp=F DIIS: error= 4.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85224122056 IErMin= 4 ErrMin= 4.06D-03 ErrMax= 4.06D-03 EMaxC= 1.00D+00 BMatC= 7.29D-03 BMatP= 1.16D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.281D-02 0.494D+00 0.546D+00 Coeff: -0.428D-01 0.281D-02 0.494D+00 0.546D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=1.33D-02 DE=-2.79D-03 OVMax= 1.38D-02 Cycle 5 Pass 1 IDiag 1: E= -1268.85373459417 Delta-E= -0.001493373614 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85373459417 IErMin= 5 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D+00 BMatC= 1.41D-03 BMatP= 7.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01-0.871D-03 0.227D+00 0.361D+00 0.436D+00 Coeff: -0.227D-01-0.871D-03 0.227D+00 0.361D+00 0.436D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=5.41D-03 DE=-1.49D-03 OVMax= 6.60D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85407729966 Delta-E= -0.000342705488 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85407729966 IErMin= 6 ErrMin= 4.79D-04 ErrMax= 4.79D-04 EMaxC= 1.00D+00 BMatC= 6.90D-05 BMatP= 1.41D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02-0.359D-03 0.629D-01 0.121D+00 0.224D+00 0.600D+00 Coeff: -0.685D-02-0.359D-03 0.629D-01 0.121D+00 0.224D+00 0.600D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=8.35D-04 DE=-3.43D-04 OVMax= 3.32D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85409606890 Delta-E= -0.000018769240 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85409606890 IErMin= 7 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D+00 BMatC= 1.66D-05 BMatP= 6.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03-0.148D-04-0.142D-02 0.160D-01 0.639D-01 0.362D+00 Coeff-Com: 0.560D+00 Coeff: -0.394D-03-0.148D-04-0.142D-02 0.160D-01 0.639D-01 0.362D+00 Coeff: 0.560D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=5.84D-04 DE=-1.88D-05 OVMax= 3.39D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85410202608 Delta-E= -0.000005957185 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85410202608 IErMin= 8 ErrMin= 4.77D-05 ErrMax= 4.77D-05 EMaxC= 1.00D+00 BMatC= 1.77D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03 0.987D-05-0.680D-02-0.206D-02 0.163D-01 0.153D+00 Coeff-Com: 0.317D+00 0.522D+00 Coeff: 0.374D-03 0.987D-05-0.680D-02-0.206D-02 0.163D-01 0.153D+00 Coeff: 0.317D+00 0.522D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=2.87D-04 DE=-5.96D-06 OVMax= 2.32D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85410315496 Delta-E= -0.000001128873 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85410315496 IErMin= 9 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03 0.162D-05-0.205D-02-0.273D-02-0.287D-02 0.519D-02 Coeff-Com: 0.366D-01 0.149D+00 0.816D+00 Coeff: 0.170D-03 0.162D-05-0.205D-02-0.273D-02-0.287D-02 0.519D-02 Coeff: 0.366D-01 0.149D+00 0.816D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=3.79D-04 DE=-1.13D-06 OVMax= 3.14D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85410395424 Delta-E= -0.000000799282 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85410395424 IErMin=10 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D+00 BMatC= 7.38D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.160D-05 0.269D-03-0.666D-03-0.387D-02-0.207D-01 Coeff-Com: -0.313D-01-0.433D-01 0.295D+00 0.805D+00 Coeff: 0.129D-04-0.160D-05 0.269D-03-0.666D-03-0.387D-02-0.207D-01 Coeff: -0.313D-01-0.433D-01 0.295D+00 0.805D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.59D-06 MaxDP=3.78D-04 DE=-7.99D-07 OVMax= 2.92D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85410456409 Delta-E= -0.000000609855 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85410456409 IErMin=11 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D+00 BMatC= 6.24D-08 BMatP= 7.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03-0.439D-05 0.321D-02 0.396D-02 0.107D-02-0.242D-01 Coeff-Com: -0.705D-01-0.264D+00-0.971D+00 0.851D+00 0.147D+01 Coeff: -0.240D-03-0.439D-05 0.321D-02 0.396D-02 0.107D-02-0.242D-01 Coeff: -0.705D-01-0.264D+00-0.971D+00 0.851D+00 0.147D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=9.51D-04 DE=-6.10D-07 OVMax= 7.93D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85410565908 Delta-E= -0.000001094982 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85410565908 IErMin=12 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03-0.830D-06 0.205D-02 0.300D-02 0.230D-02-0.925D-02 Coeff-Com: -0.343D-01-0.161D+00-0.786D+00 0.329D+00 0.986D+00 0.669D+00 Coeff: -0.167D-03-0.830D-06 0.205D-02 0.300D-02 0.230D-02-0.925D-02 Coeff: -0.343D-01-0.161D+00-0.786D+00 0.329D+00 0.986D+00 0.669D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.27D-04 DE=-1.09D-06 OVMax= 3.49D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85410587991 Delta-E= -0.000000220838 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85410587991 IErMin=13 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D+00 BMatC= 6.41D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04 0.918D-06-0.465D-03-0.225D-03 0.107D-02 0.778D-02 Coeff-Com: 0.196D-01 0.394D-01 0.142D-01-0.225D+00-0.169D+00 0.405D+00 Coeff-Com: 0.907D+00 Coeff: 0.241D-04 0.918D-06-0.465D-03-0.225D-03 0.107D-02 0.778D-02 Coeff: 0.196D-01 0.394D-01 0.142D-01-0.225D+00-0.169D+00 0.405D+00 Coeff: 0.907D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=2.64D-04 DE=-2.21D-07 OVMax= 2.19D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85410593482 Delta-E= -0.000000054903 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85410593482 IErMin=14 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D+00 BMatC= 1.27D-09 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04-0.722D-06-0.491D-03-0.517D-03 0.153D-03 0.488D-02 Coeff-Com: 0.137D-01 0.401D-01 0.126D+00-0.155D+00-0.236D+00 0.929D-01 Coeff-Com: 0.444D+00 0.671D+00 Coeff: 0.334D-04-0.722D-06-0.491D-03-0.517D-03 0.153D-03 0.488D-02 Coeff: 0.137D-01 0.401D-01 0.126D+00-0.155D+00-0.236D+00 0.929D-01 Coeff: 0.444D+00 0.671D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=5.93D-05 DE=-5.49D-08 OVMax= 5.11D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85410593853 Delta-E= -0.000000003710 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85410593853 IErMin=15 ErrMin= 8.32D-07 ErrMax= 8.32D-07 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.576D-07-0.696D-04-0.142D-03-0.264D-03-0.468D-04 Coeff-Com: -0.234D-03 0.507D-02 0.443D-01 0.681D-02-0.422D-01-0.815D-01 Coeff-Com: -0.921D-01 0.261D+00 0.899D+00 Coeff: 0.706D-05-0.576D-07-0.696D-04-0.142D-03-0.264D-03-0.468D-04 Coeff: -0.234D-03 0.507D-02 0.443D-01 0.681D-02-0.422D-01-0.815D-01 Coeff: -0.921D-01 0.261D+00 0.899D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=1.75D-05 DE=-3.71D-09 OVMax= 1.34D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.85410593892 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85410593892 IErMin=16 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D+00 BMatC= 1.13D-10 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-05 0.160D-06 0.871D-05-0.368D-04-0.188D-03-0.572D-03 Coeff-Com: -0.170D-02-0.142D-02 0.139D-01 0.229D-01 0.121D-02-0.649D-01 Coeff-Com: -0.116D+00 0.827D-01 0.592D+00 0.472D+00 Coeff: 0.103D-05 0.160D-06 0.871D-05-0.368D-04-0.188D-03-0.572D-03 Coeff: -0.170D-02-0.142D-02 0.139D-01 0.229D-01 0.121D-02-0.649D-01 Coeff: -0.116D+00 0.827D-01 0.592D+00 0.472D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.11D-06 DE=-3.89D-10 OVMax= 2.58D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.85410593898 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85410593898 IErMin=17 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.235D-07 0.217D-04 0.177D-04-0.238D-04-0.290D-03 Coeff-Com: -0.737D-03-0.197D-02-0.375D-02 0.873D-02 0.102D-01-0.118D-01 Coeff-Com: -0.335D-01-0.258D-01 0.670D-01 0.225D+00 0.767D+00 Coeff: -0.125D-05 0.235D-07 0.217D-04 0.177D-04-0.238D-04-0.290D-03 Coeff: -0.737D-03-0.197D-02-0.375D-02 0.873D-02 0.102D-01-0.118D-01 Coeff: -0.335D-01-0.258D-01 0.670D-01 0.225D+00 0.767D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=3.21D-06 DE=-6.00D-11 OVMax= 2.57D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.85410593901 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85410593901 IErMin=18 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D+00 BMatC= 4.18D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-06-0.368D-07 0.929D-05 0.181D-04 0.299D-04-0.229D-04 Coeff-Com: 0.191D-04-0.738D-03-0.531D-02-0.486D-03 0.482D-02 0.887D-02 Coeff-Com: 0.997D-02-0.328D-01-0.105D+00 0.112D-01 0.406D+00 0.704D+00 Coeff: -0.870D-06-0.368D-07 0.929D-05 0.181D-04 0.299D-04-0.229D-04 Coeff: 0.191D-04-0.738D-03-0.531D-02-0.486D-03 0.482D-02 0.887D-02 Coeff: 0.997D-02-0.328D-01-0.105D+00 0.112D-01 0.406D+00 0.704D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=1.02D-06 DE=-3.46D-11 OVMax= 8.43D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.85410593903 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85410593903 IErMin=19 ErrMin= 9.93D-08 ErrMax= 9.93D-08 EMaxC= 1.00D+00 BMatC= 1.36D-12 BMatP= 4.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-06-0.106D-07-0.595D-05 0.663D-06 0.260D-04 0.131D-03 Coeff-Com: 0.361D-03 0.608D-03-0.102D-02-0.426D-02-0.247D-02 0.999D-02 Coeff-Com: 0.210D-01-0.422D-02-0.854D-01-0.985D-01-0.151D+00 0.341D+00 Coeff-Com: 0.973D+00 Coeff: 0.164D-06-0.106D-07-0.595D-05 0.663D-06 0.260D-04 0.131D-03 Coeff: 0.361D-03 0.608D-03-0.102D-02-0.426D-02-0.247D-02 0.999D-02 Coeff: 0.210D-01-0.422D-02-0.854D-01-0.985D-01-0.151D+00 0.341D+00 Coeff: 0.973D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=6.09D-07 DE=-1.77D-11 OVMax= 4.20D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85410593901 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.85410593903 IErMin=20 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D+00 BMatC= 4.34D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-06 0.460D-08-0.536D-05-0.539D-05 0.236D-05 0.653D-04 Coeff-Com: 0.144D-03 0.524D-03 0.135D-02-0.187D-02-0.252D-02 0.176D-02 Coeff-Com: 0.625D-02 0.883D-02-0.540D-02-0.531D-01-0.211D+00-0.492D-01 Coeff-Com: 0.489D+00 0.815D+00 Coeff: 0.323D-06 0.460D-08-0.536D-05-0.539D-05 0.236D-05 0.653D-04 Coeff: 0.144D-03 0.524D-03 0.135D-02-0.187D-02-0.252D-02 0.176D-02 Coeff: 0.625D-02 0.883D-02-0.540D-02-0.531D-01-0.211D+00-0.492D-01 Coeff: 0.489D+00 0.815D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=3.25D-07 DE= 1.73D-11 OVMax= 1.24D-06 SCF Done: E(UB+HF-LYP) = -1268.85410594 A.U. after 20 cycles Convg = 0.7841D-08 -V/T = 3.0313 S**2 = 0.7570 KE= 6.246628327817D+02 PE=-6.635625283673D+03 EE= 2.809101254354D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 13:43:22 2008, MaxMem= 1009254400 cpu: 1305.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4562 LenP2D= 19576. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:43:45 2008, MaxMem= 1009254400 cpu: 48.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:43:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:45:21 2008, MaxMem= 1009254400 cpu: 297.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.57423224D-01-3.13269553D-01 2.07582399D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000110291 -0.000694213 -0.000193797 2 47 -0.000150710 -0.000722410 -0.000421843 3 47 -0.000005665 0.000218198 0.000583253 4 47 -0.000749261 0.000231767 0.000010489 5 47 0.000060588 0.000316719 -0.000543849 6 47 0.001090533 -0.000123750 -0.000082886 7 47 -0.000214807 0.000351998 0.000215982 8 7 0.000365222 0.000627463 0.000709905 9 6 0.000032982 -0.000548258 -0.001536384 10 6 -0.000098108 -0.000421799 0.000489115 11 6 0.000167304 -0.000355086 0.000631364 12 6 0.000006045 0.000685814 -0.000517005 13 6 -0.000480767 -0.001096633 -0.000085685 14 1 -0.000065839 0.000034566 -0.000088362 15 1 0.000025903 0.000998865 0.001040886 16 1 -0.000044214 0.000240907 -0.000271104 17 1 0.000104900 0.000014902 -0.000030559 18 1 0.000066186 0.000240949 0.000090481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536384 RMS 0.000495312 Leave Link 716 at Wed Jul 16 13:45:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000991048 RMS 0.000208059 Search for a local minimum. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 Trust test= 1.07D+00 RLast= 2.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00211 0.00614 0.01026 0.01240 Eigenvalues --- 0.01829 0.01915 0.02011 0.02030 0.02132 Eigenvalues --- 0.02233 0.02402 0.02509 0.02775 0.03109 Eigenvalues --- 0.03897 0.06143 0.07113 0.07575 0.07929 Eigenvalues --- 0.09488 0.10030 0.10561 0.12747 0.13194 Eigenvalues --- 0.13860 0.15186 0.15606 0.16001 0.16026 Eigenvalues --- 0.16312 0.16747 0.17841 0.19344 0.21789 Eigenvalues --- 0.22113 0.24613 0.34982 0.35098 0.35271 Eigenvalues --- 0.35377 0.36957 0.39900 0.43063 0.45285 Eigenvalues --- 0.46348 0.48703 0.524841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.88083911D-05. Quartic linear search produced a step of 0.79051. Iteration 1 RMS(Cart)= 0.02495906 RMS(Int)= 0.00107907 Iteration 2 RMS(Cart)= 0.00125368 RMS(Int)= 0.00029425 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00029425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.43086 -0.00017 -0.00713 -0.00338 -0.01038 5.42048 R2 5.17314 0.00029 -0.02012 0.00062 -0.01946 5.15368 R3 5.20525 0.00020 -0.00413 0.00211 -0.00155 5.20370 R4 6.15067 0.00051 0.12461 0.08518 0.20962 6.36029 R5 5.55159 -0.00043 -0.01147 -0.00355 -0.01520 5.53638 R6 5.59170 -0.00033 0.02070 0.01532 0.03602 5.62772 R7 5.37391 -0.00023 0.00427 -0.00823 -0.00393 5.36998 R8 5.54834 -0.00063 0.01327 0.00881 0.02220 5.57054 R9 5.60035 -0.00007 0.00580 0.00901 0.01400 5.61435 R10 4.52301 -0.00011 0.00879 -0.01875 -0.00978 4.51323 R11 5.46090 -0.00012 0.00644 -0.00029 0.00623 5.46714 R12 5.23805 -0.00048 0.00164 -0.00098 0.00067 5.23871 R13 5.20708 -0.00049 -0.00868 -0.00646 -0.01512 5.19196 R14 5.45505 -0.00006 -0.00096 -0.00527 -0.00608 5.44896 R15 2.56597 0.00028 -0.00066 0.00047 -0.00002 2.56595 R16 2.56939 -0.00033 0.00217 -0.00042 0.00177 2.57116 R17 2.65736 -0.00023 0.00085 -0.00055 0.00030 2.65766 R18 2.05506 -0.00099 0.00220 -0.00336 -0.00120 2.05386 R19 2.65971 0.00003 -0.00017 -0.00055 -0.00075 2.65896 R20 2.05054 0.00033 -0.00092 0.00079 -0.00013 2.05040 R21 2.66222 -0.00059 0.00158 -0.00127 0.00029 2.66252 R22 2.05346 0.00004 -0.00015 0.00012 -0.00003 2.05343 R23 2.65442 0.00040 -0.00187 0.00088 -0.00099 2.65343 R24 2.05145 -0.00001 0.00006 0.00003 0.00009 2.05154 R25 2.05103 -0.00002 0.00007 -0.00045 -0.00038 2.05065 A1 1.10602 -0.00015 -0.01292 -0.01127 -0.02425 1.08177 A2 2.17603 -0.00007 0.00765 0.00526 0.01199 2.18802 A3 1.49236 -0.00018 -0.00537 -0.00674 -0.01205 1.48031 A4 1.45393 -0.00016 -0.01948 -0.01423 -0.03337 1.42056 A5 1.96985 0.00019 -0.00588 -0.00299 -0.00928 1.96056 A6 1.95380 0.00010 -0.01049 -0.00928 -0.02085 1.93295 A7 1.81610 0.00014 0.02426 0.01867 0.04307 1.85917 A8 1.91494 0.00005 -0.00531 -0.00463 -0.01025 1.90469 A9 1.93782 0.00021 0.00056 0.00335 0.00349 1.94130 A10 1.83106 0.00000 0.00928 0.00691 0.01644 1.84750 A11 1.98456 -0.00005 -0.00598 -0.00273 -0.00874 1.97582 A12 1.85422 -0.00028 0.00016 -0.00272 -0.00259 1.85163 A13 1.93438 0.00014 -0.00433 -0.00186 -0.00612 1.92826 A14 2.04528 -0.00036 -0.00100 -0.00365 -0.00449 2.04079 A15 1.87118 -0.00013 0.00257 0.00191 0.00470 1.87589 A16 1.79532 -0.00002 0.00199 0.00096 0.00297 1.79829 A17 2.08475 0.00001 0.00194 0.00024 0.00165 2.08640 A18 1.97637 0.00004 -0.01007 -0.00786 -0.01816 1.95821 A19 2.20785 -0.00004 0.00704 0.00789 0.01494 2.22280 A20 2.02210 0.00023 0.00105 0.00175 0.00257 2.02467 A21 2.04531 -0.00017 -0.00816 -0.00764 -0.01722 2.02809 A22 2.09978 -0.00023 0.00043 0.00276 0.00318 2.10297 A23 2.11097 -0.00008 0.00214 -0.00401 -0.00212 2.10885 A24 2.07243 0.00031 -0.00240 0.00127 -0.00128 2.07115 A25 2.13623 -0.00033 0.00211 -0.00155 0.00063 2.13686 A26 2.02822 0.00005 0.00083 0.00075 0.00153 2.02975 A27 2.11873 0.00029 -0.00295 0.00079 -0.00216 2.11657 A28 2.07389 0.00009 -0.00048 0.00066 0.00017 2.07407 A29 2.08987 0.00010 -0.00109 0.00024 -0.00085 2.08902 A30 2.11942 -0.00019 0.00157 -0.00090 0.00068 2.12010 A31 2.07374 0.00018 -0.00100 0.00076 -0.00025 2.07349 A32 2.10582 -0.00017 0.00163 -0.00079 0.00085 2.10666 A33 2.10363 -0.00001 -0.00063 0.00003 -0.00060 2.10303 A34 2.07442 -0.00005 0.00082 -0.00056 0.00028 2.07471 A35 2.11784 -0.00001 -0.00055 0.00009 -0.00047 2.11737 A36 2.09092 0.00005 -0.00027 0.00047 0.00019 2.09111 A37 2.13564 -0.00020 0.00094 -0.00056 0.00044 2.13608 A38 2.02778 0.00037 -0.00271 0.00178 -0.00095 2.02682 A39 2.11976 -0.00016 0.00176 -0.00121 0.00052 2.12028 A40 2.37461 0.00018 -0.01248 -0.01091 -0.02386 2.35076 A41 4.08892 0.00001 -0.01202 -0.00932 -0.02192 4.06700 A42 3.13881 0.00003 -0.00220 -0.00171 -0.00413 3.13468 A43 3.08823 0.00027 0.00339 0.00412 0.00759 3.09582 A44 3.09550 0.00024 0.00710 0.00631 0.01320 3.10870 D1 -2.00718 0.00016 -0.01663 -0.00804 -0.02445 -2.03163 D2 2.01029 -0.00003 0.00676 0.00660 0.01293 2.02322 D3 -0.00468 0.00000 -0.00517 -0.00184 -0.00679 -0.01147 D4 0.01856 0.00010 0.03683 0.02612 0.06349 0.08206 D5 1.39147 -0.00022 0.00756 0.00253 0.01006 1.40152 D6 -0.04818 -0.00013 -0.00855 -0.00966 -0.01865 -0.06683 D7 -0.07236 -0.00023 -0.04566 -0.03617 -0.08183 -0.15419 D8 -1.46505 0.00009 -0.02351 -0.01623 -0.03861 -1.50367 D9 0.00958 0.00001 -0.00160 -0.00323 -0.00514 0.00444 D10 -1.07357 0.00006 -0.00269 -0.00429 -0.00736 -1.08093 D11 1.12070 0.00005 0.00933 0.00503 0.01456 1.13525 D12 0.00689 0.00000 0.01532 0.00718 0.02238 0.02926 D13 -3.13240 -0.00003 -0.00068 -0.00162 -0.00246 -3.13487 D14 1.02270 0.00015 0.01785 0.01186 0.02995 1.05265 D15 -2.11659 0.00012 0.00185 0.00306 0.00511 -2.11148 D16 2.08988 0.00016 0.02003 0.01142 0.03154 2.12143 D17 -1.04941 0.00013 0.00402 0.00262 0.00670 -1.04271 D18 -3.13193 -0.00003 0.01752 0.00889 0.02651 -3.10542 D19 0.01197 -0.00006 0.00152 0.00009 0.00167 0.01364 D20 -2.06553 -0.00012 0.01446 0.00775 0.02236 -2.04317 D21 1.07836 -0.00015 -0.00154 -0.00106 -0.00248 1.07589 D22 -1.00561 -0.00008 0.01292 0.00511 0.01834 -0.98727 D23 2.13828 -0.00011 -0.00308 -0.00369 -0.00650 2.13178 D24 0.18598 0.00005 -0.01266 -0.00782 -0.02013 0.16584 D25 -0.37794 -0.00003 -0.00211 -0.00024 -0.00232 -0.38026 D26 0.33304 -0.00008 -0.00526 -0.00877 -0.01454 0.31851 D27 -0.08647 0.00021 0.02923 0.02701 0.05576 -0.03070 D28 -3.14074 -0.00001 -0.01731 -0.00714 -0.02438 3.11806 D29 -0.00072 0.00000 -0.01731 -0.00968 -0.02674 -0.02746 D30 -0.00140 0.00002 -0.00160 0.00147 -0.00007 -0.00147 D31 3.13862 0.00003 -0.00160 -0.00108 -0.00243 3.13619 D32 -3.13948 -0.00006 0.02047 0.00485 0.02521 -3.11427 D33 -0.00052 0.00004 0.01909 0.00836 0.02738 0.02686 D34 0.00438 -0.00009 0.00468 -0.00382 0.00081 0.00518 D35 -3.13985 0.00001 0.00330 -0.00031 0.00298 -3.13687 D36 -0.00243 0.00006 -0.00255 0.00282 0.00025 -0.00217 D37 3.13952 0.00004 -0.00236 -0.00030 -0.00262 3.13690 D38 3.14083 0.00005 -0.00256 0.00549 0.00272 -3.13964 D39 -0.00041 0.00002 -0.00237 0.00238 -0.00016 -0.00057 D40 -0.00719 -0.00001 0.01249 0.00884 0.02127 0.01408 D41 3.13284 0.00001 0.01249 0.00632 0.01895 -3.13140 D42 0.00330 -0.00007 0.00366 -0.00475 -0.00112 0.00218 D43 -3.14066 -0.00002 0.00220 -0.00278 -0.00057 -3.14124 D44 -3.13866 -0.00005 0.00347 -0.00157 0.00181 -3.13685 D45 0.00057 0.00001 0.00201 0.00039 0.00235 0.00292 D46 -0.00053 0.00000 -0.00079 0.00257 0.00180 0.00128 D47 -3.14120 -0.00002 0.00071 -0.00238 -0.00166 3.14033 D48 -3.13975 -0.00005 0.00066 0.00061 0.00125 -3.13850 D49 0.00276 -0.00007 0.00216 -0.00434 -0.00221 0.00055 D50 -0.00342 0.00008 -0.00349 0.00179 -0.00169 -0.00511 D51 3.14094 -0.00003 -0.00203 -0.00190 -0.00398 3.13697 D52 3.13726 0.00010 -0.00496 0.00666 0.00172 3.13899 D53 -0.00156 0.00000 -0.00351 0.00297 -0.00057 -0.00212 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.175915 0.001800 NO RMS Displacement 0.025666 0.001200 NO Predicted change in Energy=-6.208903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:45:43 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.008635 -1.026836 0.148146 2 47 0 0.086958 0.159312 2.758051 3 47 0 2.400662 -1.047070 1.425864 4 47 0 2.497655 -0.677118 4.293557 5 47 0 -0.022526 -0.756984 5.445707 6 47 0 -2.435253 -0.307840 4.210557 7 47 0 -2.436667 -0.494709 1.333152 8 7 0 0.297980 2.515007 2.426185 9 6 0 0.314754 3.035343 1.172109 10 6 0 0.409319 4.417520 0.930190 11 6 0 0.486900 5.294776 2.027562 12 6 0 0.469718 4.756452 3.329496 13 6 0 0.377403 3.364156 3.486311 14 1 0 0.560514 6.368211 1.875633 15 1 0 0.254547 2.322252 0.354108 16 1 0 0.423394 4.784733 -0.090710 17 1 0 0.528583 5.395484 4.205149 18 1 0 0.365075 2.904121 4.469052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.868395 0.000000 3 Ag 2.727212 2.929728 0.000000 4 Ag 4.856771 2.978063 2.893084 0.000000 5 Ag 5.304447 2.841669 4.702672 2.772209 0.000000 6 Ag 4.786295 2.947805 5.629126 4.947407 2.747467 7 Ag 2.753677 2.970986 4.869646 5.757152 4.775978 8 N 4.222337 2.388297 4.255621 4.302943 4.463873 9 C 4.201712 3.292211 4.591460 5.318916 5.723560 10 C 5.516094 4.645139 5.837199 6.452033 6.881269 11 C 6.613663 5.202552 6.651582 6.696371 6.969004 12 C 6.617872 4.648306 6.405719 5.879254 5.926097 13 C 5.529302 3.299355 5.272375 4.634546 4.580717 14 H 7.615436 6.289144 7.653420 7.696463 7.990855 15 H 3.365721 3.238107 4.136037 5.435717 5.956748 16 H 5.832498 5.442715 6.341886 7.304531 7.846106 17 H 7.615384 5.450378 7.261928 6.384478 6.300441 18 H 5.853402 3.246360 5.386699 4.171807 3.808908 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.883467 0.000000 8 N 4.315439 4.210868 0.000000 9 C 5.288817 4.478563 1.357843 0.000000 10 C 6.417275 5.691398 2.422798 1.406371 0.000000 11 C 6.685339 6.522851 2.814552 2.422080 1.407062 12 C 5.904420 6.325121 2.422713 2.764154 2.423880 13 C 4.681787 5.238886 1.360599 2.338284 2.764841 14 H 7.680895 7.508465 3.901180 3.415165 2.172997 15 H 5.387449 4.017017 2.081476 1.086853 2.178525 16 H 7.253073 6.170887 3.391481 2.160296 1.085026 17 H 6.427461 7.192736 3.393381 3.849067 3.419940 18 H 4.269117 5.407002 2.080677 3.299937 3.849140 11 12 13 14 15 11 C 0.000000 12 C 1.408943 0.000000 13 C 2.422236 1.404137 0.000000 14 H 1.086630 2.172494 3.413526 0.000000 15 H 3.419114 3.850268 3.303234 4.333410 0.000000 16 H 2.179737 3.420637 3.849056 2.528381 2.508024 17 H 2.180312 1.085631 2.160064 2.524651 4.934609 18 H 3.419202 2.177307 1.085156 4.331736 4.157349 16 17 18 16 H 0.000000 17 H 4.340332 0.000000 18 H 4.932700 2.510631 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.343668 -2.083193 -1.205243 2 47 0 -0.001078 -0.005332 0.244529 3 47 0 -1.339098 -2.384935 -0.818720 4 47 0 -2.952122 -0.078526 -0.148965 5 47 0 -1.541078 2.294592 -0.398769 6 47 0 1.186163 2.624795 -0.357508 7 47 0 2.754229 0.252831 -0.836395 8 7 0 0.368741 -0.445718 2.562558 9 6 0 1.129507 -1.501411 2.950482 10 6 0 1.396596 -1.782307 4.302384 11 6 0 0.858188 -0.937321 5.290281 12 6 0 0.068484 0.158491 4.889426 13 6 0 -0.154800 0.368033 3.519085 14 1 0 1.045542 -1.125876 6.343898 15 1 0 1.523786 -2.128749 2.155346 16 1 0 2.006987 -2.640812 4.562522 17 1 0 -0.367932 0.835691 5.617118 18 1 0 -0.759589 1.195905 3.163526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231925 0.1196441 0.0997107 Leave Link 202 at Wed Jul 16 13:45:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1932.0159911598 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:46:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4561 LenP2D= 19572. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:46:23 2008, MaxMem= 1009254400 cpu: 28.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:46:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7572 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9991.17706111532 Leave Link 401 at Wed Jul 16 13:46:55 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.72525466567 DIIS: error= 2.72D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.72525466567 IErMin= 1 ErrMin= 2.72D-02 ErrMax= 2.72D-02 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 1.71D-01 IDIUse=3 WtCom= 7.28D-01 WtEn= 2.72D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.96D-02 MaxDP=1.55D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.41980640649 Delta-E= 1.305448259178 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.34D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.72525466567 IErMin= 1 ErrMin= 2.72D-02 ErrMax= 1.34D-01 EMaxC= 1.00D+00 BMatC= 8.75D+00 BMatP= 1.71D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D+00 0.140D-01 Coeff: 0.986D+00 0.140D-01 Gap= -0.056 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.68D-03 MaxDP=7.64D-02 DE= 1.31D+00 OVMax= 9.93D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.85120203586 Delta-E= -1.431395629367 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85120203586 IErMin= 3 ErrMin= 3.91D-03 ErrMax= 3.91D-03 EMaxC= 1.00D+00 BMatC= 6.82D-03 BMatP= 1.71D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.167D-01 0.104D+01 Coeff: -0.586D-01 0.167D-01 0.104D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=1.46D-02 DE=-1.43D+00 OVMax= 1.53D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.85313772545 Delta-E= -0.001935689589 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85313772545 IErMin= 4 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D+00 BMatC= 4.10D-03 BMatP= 6.82D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.175D-02 0.490D+00 0.551D+00 Coeff: -0.430D-01 0.175D-02 0.490D+00 0.551D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=1.08D-02 DE=-1.94D-03 OVMax= 9.73D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85399353934 Delta-E= -0.000855813890 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85399353934 IErMin= 5 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D+00 BMatC= 7.51D-04 BMatP= 4.10D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01-0.784D-03 0.218D+00 0.357D+00 0.448D+00 Coeff: -0.216D-01-0.784D-03 0.218D+00 0.357D+00 0.448D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=4.10D-03 DE=-8.56D-04 OVMax= 4.88D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85417300670 Delta-E= -0.000179467363 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85417300670 IErMin= 6 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D+00 BMatC= 4.92D-05 BMatP= 7.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02-0.300D-03 0.551D-01 0.117D+00 0.240D+00 0.595D+00 Coeff: -0.606D-02-0.300D-03 0.551D-01 0.117D+00 0.240D+00 0.595D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=9.10D-04 DE=-1.79D-04 OVMax= 2.33D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85418572736 Delta-E= -0.000012720662 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85418572736 IErMin= 7 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D+00 BMatC= 1.11D-05 BMatP= 4.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03-0.553D-05-0.343D-02 0.166D-01 0.744D-01 0.362D+00 Coeff-Com: 0.551D+00 Coeff: -0.201D-03-0.553D-05-0.343D-02 0.166D-01 0.744D-01 0.362D+00 Coeff: 0.551D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=4.21D-04 DE=-1.27D-05 OVMax= 2.30D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85418948283 Delta-E= -0.000003755466 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85418948283 IErMin= 8 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03 0.113D-04-0.700D-02-0.105D-02 0.214D-01 0.154D+00 Coeff-Com: 0.310D+00 0.523D+00 Coeff: 0.396D-03 0.113D-04-0.700D-02-0.105D-02 0.214D-01 0.154D+00 Coeff: 0.310D+00 0.523D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=1.79D-04 DE=-3.76D-06 OVMax= 1.53D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85419006444 Delta-E= -0.000000581614 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85419006444 IErMin= 9 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D+00 BMatC= 7.05D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03 0.923D-06-0.217D-02-0.259D-02-0.180D-02 0.113D-01 Coeff-Com: 0.458D-01 0.173D+00 0.776D+00 Coeff: 0.172D-03 0.923D-06-0.217D-02-0.259D-02-0.180D-02 0.113D-01 Coeff: 0.458D-01 0.173D+00 0.776D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=2.39D-04 DE=-5.82D-07 OVMax= 2.00D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85419041216 Delta-E= -0.000000347717 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85419041216 IErMin=10 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D+00 BMatC= 3.62D-08 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-04-0.137D-05 0.249D-04-0.883D-03-0.373D-02-0.145D-01 Coeff-Com: -0.187D-01-0.142D-01 0.310D+00 0.742D+00 Coeff: 0.231D-04-0.137D-05 0.249D-04-0.883D-03-0.373D-02-0.145D-01 Coeff: -0.187D-01-0.142D-01 0.310D+00 0.742D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=2.18D-04 DE=-3.48D-07 OVMax= 1.74D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85419065973 Delta-E= -0.000000247574 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85419065973 IErMin=11 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D+00 BMatC= 2.71D-08 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03-0.242D-05 0.269D-02 0.310D-02-0.116D-03-0.226D-01 Coeff-Com: -0.627D-01-0.238D+00-0.782D+00 0.632D+00 0.147D+01 Coeff: -0.198D-03-0.242D-05 0.269D-02 0.310D-02-0.116D-03-0.226D-01 Coeff: -0.627D-01-0.238D+00-0.782D+00 0.632D+00 0.147D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=5.62D-04 DE=-2.48D-07 OVMax= 4.63D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85419110263 Delta-E= -0.000000442898 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85419110263 IErMin=12 ErrMin= 9.68D-06 ErrMax= 9.68D-06 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03-0.488D-06 0.182D-02 0.259D-02 0.157D-02-0.977D-02 Coeff-Com: -0.335D-01-0.157D+00-0.674D+00 0.176D+00 0.100D+01 0.691D+00 Coeff: -0.146D-03-0.488D-06 0.182D-02 0.259D-02 0.157D-02-0.977D-02 Coeff: -0.335D-01-0.157D+00-0.674D+00 0.176D+00 0.100D+01 0.691D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=2.77D-04 DE=-4.43D-07 OVMax= 2.30D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85419120832 Delta-E= -0.000000105691 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85419120832 IErMin=13 ErrMin= 4.43D-06 ErrMax= 4.43D-06 EMaxC= 1.00D+00 BMatC= 3.20D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04 0.532D-06-0.376D-03-0.822D-04 0.121D-02 0.672D-02 Coeff-Com: 0.160D-01 0.303D-01-0.166D-02-0.214D+00-0.178D+00 0.421D+00 Coeff-Com: 0.918D+00 Coeff: 0.191D-04 0.532D-06-0.376D-03-0.822D-04 0.121D-02 0.672D-02 Coeff: 0.160D-01 0.303D-01-0.166D-02-0.214D+00-0.178D+00 0.421D+00 Coeff: 0.918D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=1.83D-04 DE=-1.06D-07 OVMax= 1.51D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85419123547 Delta-E= -0.000000027143 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85419123547 IErMin=14 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D+00 BMatC= 6.45D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.423D-06-0.420D-03-0.377D-03 0.376D-03 0.463D-02 Coeff-Com: 0.123D-01 0.353D-01 0.940D-01-0.133D+00-0.238D+00 0.117D+00 Coeff-Com: 0.475D+00 0.632D+00 Coeff: 0.279D-04-0.423D-06-0.420D-03-0.377D-03 0.376D-03 0.463D-02 Coeff: 0.123D-01 0.353D-01 0.940D-01-0.133D+00-0.238D+00 0.117D+00 Coeff: 0.475D+00 0.632D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=3.76D-05 DE=-2.71D-08 OVMax= 3.21D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85419123706 Delta-E= -0.000000001592 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85419123706 IErMin=15 ErrMin= 5.59D-07 ErrMax= 5.59D-07 EMaxC= 1.00D+00 BMatC= 9.12D-11 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05-0.792D-07-0.392D-04-0.109D-03-0.245D-03-0.211D-03 Coeff-Com: -0.603D-03 0.337D-02 0.332D-01 0.230D-01-0.264D-01-0.901D-01 Coeff-Com: -0.115D+00 0.223D+00 0.950D+00 Coeff: 0.461D-05-0.792D-07-0.392D-04-0.109D-03-0.245D-03-0.211D-03 Coeff: -0.603D-03 0.337D-02 0.332D-01 0.230D-01-0.264D-01-0.901D-01 Coeff: -0.115D+00 0.223D+00 0.950D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=8.50D-06 DE=-1.59D-09 OVMax= 7.14D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85419123723 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85419123723 IErMin=16 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D+00 BMatC= 2.59D-11 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-06 0.995D-07 0.211D-04-0.200D-04-0.165D-03-0.592D-03 Coeff-Com: -0.158D-02-0.188D-02 0.738D-02 0.264D-01 0.120D-01-0.616D-01 Coeff-Com: -0.117D+00 0.463D-01 0.508D+00 0.582D+00 Coeff: -0.290D-06 0.995D-07 0.211D-04-0.200D-04-0.165D-03-0.592D-03 Coeff: -0.158D-02-0.188D-02 0.738D-02 0.264D-01 0.120D-01-0.616D-01 Coeff: -0.117D+00 0.463D-01 0.508D+00 0.582D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=2.77D-06 DE=-1.72D-10 OVMax= 2.07D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.85419123725 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85419123725 IErMin=17 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D+00 BMatC= 4.02D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.134D-07 0.184D-04 0.150D-04-0.208D-04-0.239D-03 Coeff-Com: -0.557D-03-0.164D-02-0.354D-02 0.642D-02 0.104D-01-0.800D-02 Coeff-Com: -0.271D-01-0.282D-01 0.217D-01 0.248D+00 0.783D+00 Coeff: -0.114D-05 0.134D-07 0.184D-04 0.150D-04-0.208D-04-0.239D-03 Coeff: -0.557D-03-0.164D-02-0.354D-02 0.642D-02 0.104D-01-0.800D-02 Coeff: -0.271D-01-0.282D-01 0.217D-01 0.248D+00 0.783D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=1.61D-06 DE=-1.91D-11 OVMax= 1.32D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.85419123725 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.85419123725 IErMin=18 ErrMin= 7.82D-08 ErrMax= 7.82D-08 EMaxC= 1.00D+00 BMatC= 1.82D-12 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-06-0.262D-07 0.603D-05 0.143D-04 0.269D-04-0.348D-06 Coeff-Com: 0.519D-04-0.563D-03-0.405D-02-0.233D-02 0.320D-02 0.100D-01 Coeff-Com: 0.120D-01-0.277D-01-0.108D+00 0.583D-02 0.466D+00 0.645D+00 Coeff: -0.614D-06-0.262D-07 0.603D-05 0.143D-04 0.269D-04-0.348D-06 Coeff: 0.519D-04-0.563D-03-0.405D-02-0.233D-02 0.320D-02 0.100D-01 Coeff: 0.120D-01-0.277D-01-0.108D+00 0.583D-02 0.466D+00 0.645D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=8.71D-07 DE= 1.82D-12 OVMax= 4.84D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.85419123723 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1268.85419123725 IErMin=19 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D+00 BMatC= 6.05D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-06-0.658D-08-0.653D-05 0.175D-06 0.259D-04 0.128D-03 Coeff-Com: 0.323D-03 0.582D-03-0.522D-03-0.470D-02-0.367D-02 0.100D-01 Coeff-Com: 0.215D-01-0.186D-02-0.756D-01-0.119D+00-0.121D+00 0.377D+00 Coeff-Com: 0.917D+00 Coeff: 0.260D-06-0.658D-08-0.653D-05 0.175D-06 0.259D-04 0.128D-03 Coeff: 0.323D-03 0.582D-03-0.522D-03-0.470D-02-0.367D-02 0.100D-01 Coeff: 0.215D-01-0.186D-02-0.756D-01-0.119D+00-0.121D+00 0.377D+00 Coeff: 0.917D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.61D-07 DE= 2.18D-11 OVMax= 2.20D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85419123723 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1268.85419123725 IErMin=20 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D+00 BMatC= 2.33D-13 BMatP= 6.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-06 0.316D-08-0.548D-05-0.447D-05 0.618D-05 0.724D-04 Coeff-Com: 0.160D-03 0.526D-03 0.107D-02-0.197D-02-0.303D-02 0.254D-02 Coeff-Com: 0.844D-02 0.828D-02-0.817D-02-0.738D-01-0.231D+00 0.219D-01 Coeff-Com: 0.572D+00 0.703D+00 Coeff: 0.327D-06 0.316D-08-0.548D-05-0.447D-05 0.618D-05 0.724D-04 Coeff: 0.160D-03 0.526D-03 0.107D-02-0.197D-02-0.303D-02 0.254D-02 Coeff: 0.844D-02 0.828D-02-0.817D-02-0.738D-01-0.231D+00 0.219D-01 Coeff: 0.572D+00 0.703D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.96D-07 DE=-4.09D-12 OVMax= 7.44D-07 SCF Done: E(UB+HF-LYP) = -1268.85419124 A.U. after 20 cycles Convg = 0.5092D-08 -V/T = 3.0313 S**2 = 0.7570 KE= 6.246626846652D+02 PE=-6.633641735510D+03 EE= 2.808108868447D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 13:52:34 2008, MaxMem= 1009254400 cpu: 1306.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4561 LenP2D= 19572. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:52:58 2008, MaxMem= 1009254400 cpu: 51.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:53:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:54:35 2008, MaxMem= 1009254400 cpu: 299.3 (Enter /share/apps//g03/l716.exe) Dipole = 2.90593209D-01-3.10643395D-01 2.10639568D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000290689 -0.000554405 -0.000793513 2 47 -0.000206725 -0.000710264 -0.000190002 3 47 0.000427436 0.000171195 0.001027501 4 47 -0.000748661 0.000355993 -0.000283990 5 47 0.000176423 0.000251289 -0.000081917 6 47 0.001269958 -0.000042099 -0.000407853 7 47 -0.000551905 0.000465659 0.000285501 8 7 0.000097208 0.000976720 0.001129956 9 6 0.000230056 -0.000400312 -0.001582571 10 6 0.000139257 -0.000613419 0.000430805 11 6 -0.000013587 -0.000257819 0.000840735 12 6 0.000317261 0.000937125 -0.000567323 13 6 -0.000393004 -0.001766066 -0.000382396 14 1 -0.000055425 0.000027019 -0.000156093 15 1 -0.000186278 0.000623458 0.000835093 16 1 -0.000129918 0.000306790 -0.000294926 17 1 0.000022153 -0.000026906 -0.000038084 18 1 -0.000103562 0.000256041 0.000229075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766066 RMS 0.000587473 Leave Link 716 at Wed Jul 16 13:54:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000989170 RMS 0.000258684 Search for a local minimum. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Trust test= 1.37D+00 RLast= 2.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00204 0.00594 0.01029 0.01214 Eigenvalues --- 0.01798 0.01908 0.02015 0.02047 0.02145 Eigenvalues --- 0.02235 0.02405 0.02528 0.02690 0.03156 Eigenvalues --- 0.03987 0.05910 0.07104 0.07600 0.07916 Eigenvalues --- 0.09586 0.09989 0.10788 0.12777 0.13400 Eigenvalues --- 0.13864 0.15245 0.15676 0.16001 0.16034 Eigenvalues --- 0.16311 0.17041 0.17914 0.19363 0.21818 Eigenvalues --- 0.22117 0.25332 0.34981 0.35099 0.35272 Eigenvalues --- 0.35378 0.37016 0.39887 0.43037 0.45292 Eigenvalues --- 0.46388 0.49100 0.533251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.26177212D-05. Quartic linear search produced a step of 0.50244. Iteration 1 RMS(Cart)= 0.01620580 RMS(Int)= 0.00040602 Iteration 2 RMS(Cart)= 0.00023810 RMS(Int)= 0.00023367 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42048 0.00006 -0.00521 -0.00484 -0.01007 5.41042 R2 5.15368 0.00078 -0.00978 0.00309 -0.00657 5.14712 R3 5.20370 0.00044 -0.00078 0.00425 0.00389 5.20758 R4 6.36029 0.00028 0.10532 0.02742 0.13263 6.49292 R5 5.53638 -0.00043 -0.00764 -0.01108 -0.01890 5.51748 R6 5.62772 -0.00042 0.01810 -0.00031 0.01769 5.64541 R7 5.36998 -0.00002 -0.00198 -0.00228 -0.00426 5.36571 R8 5.57054 -0.00099 0.01115 -0.00428 0.00688 5.57742 R9 5.61435 0.00004 0.00704 -0.00429 0.00205 5.61640 R10 4.51323 -0.00025 -0.00491 0.01047 0.00567 4.51890 R11 5.46714 -0.00025 0.00313 0.00043 0.00372 5.47086 R12 5.23871 -0.00038 0.00034 -0.00433 -0.00393 5.23478 R13 5.19196 -0.00028 -0.00760 -0.00764 -0.01514 5.17682 R14 5.44896 -0.00007 -0.00306 -0.00099 -0.00387 5.44509 R15 2.56595 0.00043 -0.00001 0.00054 0.00066 2.56661 R16 2.57116 -0.00075 0.00089 -0.00080 0.00011 2.57127 R17 2.65766 -0.00028 0.00015 -0.00041 -0.00027 2.65739 R18 2.05386 -0.00075 -0.00060 -0.00012 -0.00074 2.05312 R19 2.65896 0.00017 -0.00037 0.00041 0.00002 2.65898 R20 2.05040 0.00038 -0.00007 0.00029 0.00023 2.05063 R21 2.66252 -0.00061 0.00015 -0.00039 -0.00026 2.66226 R22 2.05343 0.00004 -0.00001 0.00003 0.00002 2.05345 R23 2.65343 0.00063 -0.00050 0.00070 0.00021 2.65364 R24 2.05154 -0.00004 0.00005 -0.00008 -0.00003 2.05151 R25 2.05065 0.00010 -0.00019 0.00039 0.00020 2.05085 A1 1.08177 -0.00011 -0.01218 -0.00402 -0.01627 1.06550 A2 2.18802 -0.00017 0.00603 -0.00043 0.00475 2.19277 A3 1.48031 -0.00019 -0.00606 -0.00690 -0.01289 1.46741 A4 1.42056 -0.00020 -0.01677 -0.00701 -0.02356 1.39700 A5 1.96056 0.00029 -0.00466 0.00373 -0.00109 1.95948 A6 1.93295 0.00015 -0.01048 -0.00243 -0.01379 1.91916 A7 1.85917 0.00011 0.02164 0.00765 0.02950 1.88867 A8 1.90469 0.00007 -0.00515 -0.00040 -0.00576 1.89893 A9 1.94130 0.00031 0.00175 0.00577 0.00725 1.94855 A10 1.84750 -0.00002 0.00826 0.00203 0.01044 1.85794 A11 1.97582 0.00003 -0.00439 -0.00158 -0.00596 1.96987 A12 1.85163 -0.00039 -0.00130 -0.00789 -0.00924 1.84239 A13 1.92826 0.00027 -0.00307 0.00475 0.00162 1.92988 A14 2.04079 -0.00052 -0.00226 -0.00793 -0.00999 2.03079 A15 1.87589 -0.00023 0.00236 0.00080 0.00339 1.87928 A16 1.79829 -0.00011 0.00149 -0.00389 -0.00235 1.79594 A17 2.08640 0.00005 0.00083 0.00158 0.00208 2.08849 A18 1.95821 0.00013 -0.00912 -0.00302 -0.01236 1.94585 A19 2.22280 -0.00022 0.00751 0.00087 0.00834 2.23114 A20 2.02467 0.00041 0.00129 0.00593 0.00690 2.03157 A21 2.02809 -0.00022 -0.00865 -0.00633 -0.01615 2.01194 A22 2.10297 -0.00021 0.00160 -0.00423 -0.00264 2.10032 A23 2.10885 -0.00029 -0.00106 0.00346 0.00225 2.11111 A24 2.07115 0.00049 -0.00064 0.00068 -0.00005 2.07110 A25 2.13686 -0.00043 0.00032 -0.00035 0.00000 2.13686 A26 2.02975 0.00007 0.00077 -0.00054 0.00019 2.02993 A27 2.11657 0.00036 -0.00109 0.00091 -0.00018 2.11639 A28 2.07407 0.00007 0.00009 -0.00008 0.00001 2.07408 A29 2.08902 0.00015 -0.00043 0.00060 0.00017 2.08919 A30 2.12010 -0.00022 0.00034 -0.00051 -0.00018 2.11992 A31 2.07349 0.00018 -0.00013 0.00019 0.00006 2.07355 A32 2.10666 -0.00024 0.00043 -0.00059 -0.00016 2.10650 A33 2.10303 0.00006 -0.00030 0.00040 0.00010 2.10314 A34 2.07471 -0.00006 0.00014 0.00004 0.00020 2.07491 A35 2.11737 0.00003 -0.00024 0.00001 -0.00024 2.11713 A36 2.09111 0.00002 0.00009 -0.00004 0.00004 2.09115 A37 2.13608 -0.00026 0.00022 -0.00048 -0.00022 2.13586 A38 2.02682 0.00046 -0.00048 0.00101 0.00051 2.02734 A39 2.12028 -0.00020 0.00026 -0.00054 -0.00030 2.11998 A40 2.35076 0.00013 -0.01199 0.00120 -0.01111 2.33965 A41 4.06700 0.00008 -0.01101 -0.00293 -0.01439 4.05261 A42 3.13468 0.00003 -0.00208 0.00024 -0.00206 3.13263 A43 3.09582 0.00033 0.00381 0.00542 0.00929 3.10511 A44 3.10870 0.00026 0.00663 0.00588 0.01223 3.12093 D1 -2.03163 0.00026 -0.01228 0.00607 -0.00629 -2.03791 D2 2.02322 -0.00012 0.00650 0.00720 0.01345 2.03667 D3 -0.01147 0.00002 -0.00341 0.00313 -0.00014 -0.01161 D4 0.08206 0.00005 0.03190 0.01123 0.04351 0.12557 D5 1.40152 -0.00031 0.00505 -0.00268 0.00240 1.40392 D6 -0.06683 -0.00018 -0.00937 -0.01393 -0.02363 -0.09046 D7 -0.15419 -0.00023 -0.04111 -0.02591 -0.06684 -0.22103 D8 -1.50367 0.00011 -0.01940 -0.01197 -0.03053 -1.53420 D9 0.00444 0.00001 -0.00258 -0.00662 -0.00936 -0.00492 D10 -1.08093 0.00014 -0.00370 -0.00720 -0.01117 -1.09210 D11 1.13525 0.00005 0.00731 -0.00427 0.00322 1.13848 D12 0.02926 -0.00006 0.01124 -0.00446 0.00661 0.03588 D13 -3.13487 -0.00004 -0.00124 -0.00874 -0.01017 3.13815 D14 1.05265 0.00016 0.01505 -0.00061 0.01459 1.06724 D15 -2.11148 0.00018 0.00257 -0.00490 -0.00219 -2.11367 D16 2.12143 0.00013 0.01585 -0.00029 0.01550 2.13693 D17 -1.04271 0.00015 0.00337 -0.00458 -0.00128 -1.04398 D18 -3.10542 -0.00009 0.01332 -0.00470 0.00867 -3.09675 D19 0.01364 -0.00007 0.00084 -0.00899 -0.00811 0.00552 D20 -2.04317 -0.00017 0.01124 -0.00603 0.00530 -2.03787 D21 1.07589 -0.00015 -0.00124 -0.01032 -0.01148 1.06440 D22 -0.98727 -0.00013 0.00922 -0.00617 0.00327 -0.98400 D23 2.13178 -0.00011 -0.00326 -0.01046 -0.01351 2.11827 D24 0.16584 0.00014 -0.01012 0.00297 -0.00692 0.15892 D25 -0.38026 -0.00004 -0.00117 -0.00048 -0.00167 -0.38193 D26 0.31851 -0.00014 -0.00730 -0.01355 -0.02131 0.29720 D27 -0.03070 0.00026 0.02802 0.02577 0.05343 0.02272 D28 3.11806 0.00003 -0.01225 -0.00433 -0.01655 3.10151 D29 -0.02746 0.00007 -0.01343 0.00003 -0.01330 -0.04076 D30 -0.00147 0.00002 -0.00004 -0.00017 -0.00018 -0.00166 D31 3.13619 0.00006 -0.00122 0.00419 0.00307 3.13926 D32 -3.11427 -0.00012 0.01267 0.00314 0.01579 -3.09849 D33 0.02686 -0.00007 0.01376 0.00171 0.01546 0.04232 D34 0.00518 -0.00011 0.00041 -0.00113 -0.00075 0.00443 D35 -3.13687 -0.00007 0.00150 -0.00257 -0.00108 -3.13795 D36 -0.00217 0.00004 0.00013 0.00023 0.00036 -0.00181 D37 3.13690 0.00010 -0.00132 0.00324 0.00194 3.13884 D38 -3.13964 0.00000 0.00137 -0.00433 -0.00305 3.14049 D39 -0.00057 0.00005 -0.00008 -0.00133 -0.00147 -0.00204 D40 0.01408 -0.00005 0.01069 0.00529 0.01592 0.03000 D41 -3.13140 -0.00001 0.00952 0.00959 0.01913 -3.11227 D42 0.00218 -0.00002 -0.00056 0.00095 0.00037 0.00255 D43 -3.14124 0.00002 -0.00029 0.00185 0.00156 -3.13968 D44 -3.13685 -0.00008 0.00091 -0.00211 -0.00123 -3.13808 D45 0.00292 -0.00004 0.00118 -0.00122 -0.00005 0.00288 D46 0.00128 -0.00006 0.00091 -0.00216 -0.00124 0.00003 D47 3.14033 0.00002 -0.00083 0.00220 0.00138 -3.14148 D48 -3.13850 -0.00010 0.00063 -0.00305 -0.00243 -3.14092 D49 0.00055 -0.00002 -0.00111 0.00131 0.00020 0.00075 D50 -0.00511 0.00013 -0.00085 0.00231 0.00148 -0.00364 D51 3.13697 0.00008 -0.00200 0.00382 0.00182 3.13878 D52 3.13899 0.00005 0.00086 -0.00198 -0.00111 3.13788 D53 -0.00212 0.00000 -0.00028 -0.00047 -0.00076 -0.00289 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.114685 0.001800 NO RMS Displacement 0.016230 0.001200 NO Predicted change in Energy=-3.840445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:54:56 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.019708 -1.087525 0.167634 2 47 0 0.091467 0.158293 2.743045 3 47 0 2.391613 -1.074989 1.434171 4 47 0 2.503217 -0.671137 4.298745 5 47 0 -0.023026 -0.743655 5.432960 6 47 0 -2.431384 -0.313638 4.200279 7 47 0 -2.443400 -0.467059 1.322974 8 7 0 0.314658 2.517548 2.423017 9 6 0 0.324920 3.042012 1.170215 10 6 0 0.406321 4.425606 0.932471 11 6 0 0.477681 5.300153 2.032441 12 6 0 0.468141 4.757774 3.332622 13 6 0 0.387848 3.364201 3.485658 14 1 0 0.539682 6.374760 1.883573 15 1 0 0.267097 2.331514 0.350306 16 1 0 0.413806 4.796400 -0.087332 17 1 0 0.521357 5.394938 4.209976 18 1 0 0.380092 2.901616 4.467363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.863069 0.000000 3 Ag 2.723737 2.919727 0.000000 4 Ag 4.858457 2.987423 2.895053 0.000000 5 Ag 5.276543 2.839412 4.683009 2.770127 0.000000 6 Ag 4.762069 2.951445 5.611800 4.948513 2.739454 7 Ag 2.755734 2.972073 4.874351 5.776321 4.777730 8 N 4.265572 2.391300 4.265897 4.298355 4.450756 9 C 4.263450 3.293043 4.614173 5.321668 5.711684 10 C 5.582212 4.646211 5.869381 6.457984 6.867314 11 C 6.672880 5.205078 6.683075 6.700390 6.952830 12 C 6.665033 4.652387 6.428451 5.877755 5.909178 13 C 5.567158 3.304113 5.284891 4.628158 4.564569 14 H 7.677438 6.291585 7.689627 7.702804 7.974122 15 H 3.435906 3.237118 4.158436 5.441168 5.947621 16 H 5.905380 5.443066 6.379647 7.314182 7.833049 17 H 7.658694 5.455194 7.284429 6.382234 6.282863 18 H 5.878839 3.253060 5.390720 4.159406 3.792477 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.881417 0.000000 8 N 4.326086 4.210090 0.000000 9 C 5.295176 4.472193 1.358191 0.000000 10 C 6.418067 5.675525 2.422977 1.406229 0.000000 11 C 6.684073 6.503598 2.814608 2.421976 1.407074 12 C 5.905869 6.309884 2.422716 2.764120 2.423816 13 C 4.688844 5.231799 1.360655 2.338598 2.765083 14 H 7.676525 7.484887 3.901246 3.414998 2.172919 15 H 5.394527 4.015581 2.081586 1.086463 2.177963 16 H 7.251979 6.152771 3.391880 2.160371 1.085146 17 H 6.427022 7.175484 3.393423 3.849025 3.419777 18 H 4.279438 5.404374 2.081139 3.300597 3.849506 11 12 13 14 15 11 C 0.000000 12 C 1.408807 0.000000 13 C 2.422358 1.404248 0.000000 14 H 1.086640 2.172443 3.413677 0.000000 15 H 3.418588 3.849853 3.303249 4.332787 0.000000 16 H 2.179744 3.420604 3.849431 2.528147 2.507731 17 H 2.180034 1.085614 2.160174 2.524389 4.934193 18 H 3.419261 2.177318 1.085261 4.331763 4.157877 16 17 18 16 H 0.000000 17 H 4.340123 0.000000 18 H 4.933213 2.510550 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.241083 -2.159079 -1.180755 2 47 0 0.000903 -0.010840 0.248994 3 47 0 -1.444061 -2.338436 -0.760550 4 47 0 -2.960129 0.049251 -0.142633 5 47 0 -1.429521 2.335302 -0.466384 6 47 0 1.301773 2.545609 -0.446226 7 47 0 2.777968 0.097102 -0.804323 8 7 0 0.331212 -0.380969 2.588271 9 6 0 1.049307 -1.450315 3.018993 10 6 0 1.310621 -1.684218 4.380788 11 6 0 0.812020 -0.776359 5.333177 12 6 0 0.066119 0.332864 4.888210 13 6 0 -0.153785 0.493874 3.510665 14 1 0 0.997489 -0.926877 6.393239 15 1 0 1.416099 -2.125087 2.250522 16 1 0 1.887503 -2.554691 4.675792 17 1 0 -0.337484 1.058425 5.587656 18 1 0 -0.724446 1.331250 3.122157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1235527 0.1190008 0.1000522 Leave Link 202 at Wed Jul 16 13:55:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1931.9338266766 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:55:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19561. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:55:36 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:55:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9990.59009669183 Leave Link 401 at Wed Jul 16 13:56:08 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84666579563 DIIS: error= 5.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84666579563 IErMin= 1 ErrMin= 5.68D-03 ErrMax= 5.68D-03 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.050 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.70D-04 MaxDP=1.70D-02 OVMax= 2.38D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85024250319 Delta-E= -0.003576707562 Rises=F Damp=T DIIS: error= 3.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85024250319 IErMin= 2 ErrMin= 3.25D-03 ErrMax= 3.25D-03 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.212D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=1.05D-02 DE=-3.58D-03 OVMax= 4.36D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85422338185 Delta-E= -0.003980878658 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85422338185 IErMin= 3 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.553D+00 0.102D+01 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.551D+00 0.102D+01 0.535D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.20D-03 DE=-3.98D-03 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85424073664 Delta-E= -0.000017354794 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85424073664 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.864D-01 0.156D+00 0.282D+00 0.649D+00 Coeff-En: 0.000D+00 0.000D+00 0.740D-01 0.926D+00 Coeff: -0.862D-01 0.156D+00 0.281D+00 0.649D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=4.91D-04 DE=-1.74D-05 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85424299857 Delta-E= -0.000002261925 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85424299857 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.691D-02 0.106D-01 0.136D+00 0.424D+00 0.436D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: -0.690D-02 0.106D-01 0.136D+00 0.424D+00 0.437D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=2.33D-04 DE=-2.26D-06 OVMax= 7.62D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85424381021 Delta-E= -0.000000811640 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85424381021 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.229D-01 0.271D-01 0.120D+00 0.235D+00 0.628D+00 Coeff: 0.120D-01-0.229D-01 0.271D-01 0.120D+00 0.235D+00 0.628D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.35D-04 DE=-8.12D-07 OVMax= 9.19D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85424394280 Delta-E= -0.000000132588 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85424394280 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-02-0.134D-01-0.354D-02 0.944D-02 0.736D-01 0.345D+00 Coeff-Com: 0.582D+00 Coeff: 0.719D-02-0.134D-01-0.354D-02 0.944D-02 0.736D-01 0.345D+00 Coeff: 0.582D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=9.96D-05 DE=-1.33D-07 OVMax= 7.53D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85424400952 Delta-E= -0.000000066721 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85424400952 IErMin= 8 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 9.96D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.103D-02-0.673D-02-0.195D-01-0.159D-01 0.179D-01 Coeff-Com: 0.285D+00 0.739D+00 Coeff: 0.602D-03-0.103D-02-0.673D-02-0.195D-01-0.159D-01 0.179D-01 Coeff: 0.285D+00 0.739D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.11D-04 DE=-6.67D-08 OVMax= 8.52D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85424406838 Delta-E= -0.000000058866 Rises=F Damp=F DIIS: error= 9.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85424406838 IErMin= 9 ErrMin= 9.40D-06 ErrMax= 9.40D-06 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 9.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.110D-01-0.104D-02-0.198D-01-0.749D-01-0.282D+00 Coeff-Com: -0.335D+00 0.426D+00 0.128D+01 Coeff: -0.588D-02 0.110D-01-0.104D-02-0.198D-01-0.749D-01-0.282D+00 Coeff: -0.335D+00 0.426D+00 0.128D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=2.17D-04 DE=-5.89D-08 OVMax= 1.72D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85424414999 Delta-E= -0.000000081604 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85424414999 IErMin=10 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.910D-02 0.256D-02-0.535D-02-0.500D-01-0.224D+00 Coeff-Com: -0.411D+00-0.834D-01 0.990D+00 0.777D+00 Coeff: -0.488D-02 0.910D-02 0.256D-02-0.535D-02-0.500D-01-0.224D+00 Coeff: -0.411D+00-0.834D-01 0.990D+00 0.777D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=1.62D-04 DE=-8.16D-08 OVMax= 1.28D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85424418181 Delta-E= -0.000000031823 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85424418181 IErMin=11 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.964D-03 0.191D-02 0.453D-02-0.524D-03-0.246D-01 Coeff-Com: -0.910D-01-0.214D+00 0.551D-01 0.452D+00 0.816D+00 Coeff: -0.532D-03 0.964D-03 0.191D-02 0.453D-02-0.524D-03-0.246D-01 Coeff: -0.910D-01-0.214D+00 0.551D-01 0.452D+00 0.816D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=8.32D-05 DE=-3.18D-08 OVMax= 6.57D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85424418845 Delta-E= -0.000000006638 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85424418845 IErMin=12 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 8.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.189D-02 0.259D-03 0.370D-02 0.129D-01 0.473D-01 Coeff-Com: 0.624D-01-0.841D-01-0.240D+00 0.215D-01 0.425D+00 0.753D+00 Coeff: 0.101D-02-0.189D-02 0.259D-03 0.370D-02 0.129D-01 0.473D-01 Coeff: 0.624D-01-0.841D-01-0.240D+00 0.215D-01 0.425D+00 0.753D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=2.74D-05 DE=-6.64D-09 OVMax= 2.24D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85424418921 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85424418921 IErMin=13 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.106D-02-0.138D-03 0.119D-02 0.623D-02 0.267D-01 Coeff-Com: 0.421D-01-0.892D-02-0.128D+00-0.576D-01 0.987D-01 0.381D+00 Coeff-Com: 0.639D+00 Coeff: 0.568D-03-0.106D-02-0.138D-03 0.119D-02 0.623D-02 0.267D-01 Coeff: 0.421D-01-0.892D-02-0.128D+00-0.576D-01 0.987D-01 0.381D+00 Coeff: 0.639D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=6.63D-06 DE=-7.59D-10 OVMax= 4.84D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85424418928 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85424418928 IErMin=14 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-04-0.706D-04-0.162D-03-0.427D-03-0.194D-03 0.157D-02 Coeff-Com: 0.752D-02 0.204D-01-0.657D-02-0.452D-01-0.675D-01 0.102D-01 Coeff-Com: 0.402D+00 0.679D+00 Coeff: 0.395D-04-0.706D-04-0.162D-03-0.427D-03-0.194D-03 0.157D-02 Coeff: 0.752D-02 0.204D-01-0.657D-02-0.452D-01-0.675D-01 0.102D-01 Coeff: 0.402D+00 0.679D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=3.22D-06 DE=-7.46D-11 OVMax= 2.53D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85424418930 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85424418930 IErMin=15 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.107D-03-0.796D-04-0.434D-03-0.100D-02-0.291D-02 Coeff-Com: -0.107D-02 0.139D-01 0.144D-01-0.201D-01-0.569D-01-0.483D-01 Coeff-Com: 0.160D+00 0.425D+00 0.517D+00 Coeff: -0.558D-04 0.107D-03-0.796D-04-0.434D-03-0.100D-02-0.291D-02 Coeff: -0.107D-02 0.139D-01 0.144D-01-0.201D-01-0.569D-01-0.483D-01 Coeff: 0.160D+00 0.425D+00 0.517D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=5.45D-07 DE=-2.27D-11 OVMax= 3.47D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85424418929 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.85424418930 IErMin=16 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.427D-04-0.475D-05-0.852D-04-0.303D-03-0.115D-02 Coeff-Com: -0.117D-02 0.248D-02 0.527D-02-0.882D-03-0.934D-02-0.158D-01 Coeff-Com: -0.276D-02 0.471D-01 0.198D+00 0.778D+00 Coeff: -0.226D-04 0.427D-04-0.475D-05-0.852D-04-0.303D-03-0.115D-02 Coeff: -0.117D-02 0.248D-02 0.527D-02-0.882D-03-0.934D-02-0.158D-01 Coeff: -0.276D-02 0.471D-01 0.198D+00 0.778D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=2.86D-07 DE= 1.32D-11 OVMax= 2.12D-06 SCF Done: E(UB+HF-LYP) = -1268.85424419 A.U. after 16 cycles Convg = 0.7713D-08 -V/T = 3.0313 S**2 = 0.7571 KE= 6.246619136769D+02 PE=-6.633476331127D+03 EE= 2.808026346584D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 14:00:51 2008, MaxMem= 1009254400 cpu: 1082.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19561. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:01:14 2008, MaxMem= 1009254400 cpu: 48.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:01:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:02:51 2008, MaxMem= 1009254400 cpu: 298.7 (Enter /share/apps//g03/l716.exe) Dipole = 2.85939687D-01-2.60837475D-01 2.11514561D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000369688 -0.000481860 -0.001055012 2 47 -0.000199328 -0.000337849 -0.000004964 3 47 0.000589989 0.000080556 0.001208335 4 47 -0.000460181 0.000407541 -0.000525602 5 47 0.000252291 0.000105120 0.000436736 6 47 0.001114220 0.000014623 -0.000699557 7 47 -0.000721232 0.000491237 0.000256899 8 7 -0.000174513 0.000868246 0.000967151 9 6 0.000063438 -0.000364316 -0.001228571 10 6 0.000147223 -0.000532939 0.000330266 11 6 0.000007421 -0.000210010 0.000788150 12 6 0.000166612 0.000923051 -0.000496005 13 6 -0.000202105 -0.001793266 -0.000434113 14 1 -0.000010439 0.000017722 -0.000143205 15 1 -0.000089927 0.000395399 0.000701233 16 1 -0.000096609 0.000259122 -0.000220291 17 1 0.000069923 -0.000037828 -0.000009490 18 1 -0.000087095 0.000195449 0.000128039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793266 RMS 0.000558041 Leave Link 716 at Wed Jul 16 14:03:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001112416 RMS 0.000267466 Search for a local minimum. Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 1.38D+00 RLast= 1.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00201 0.00613 0.01009 0.01186 Eigenvalues --- 0.01738 0.01909 0.02021 0.02030 0.02143 Eigenvalues --- 0.02234 0.02416 0.02546 0.02683 0.03191 Eigenvalues --- 0.04005 0.05622 0.07095 0.07612 0.07913 Eigenvalues --- 0.09310 0.09802 0.11294 0.12791 0.13418 Eigenvalues --- 0.13950 0.15287 0.15763 0.16001 0.16032 Eigenvalues --- 0.16323 0.17123 0.17877 0.19458 0.21817 Eigenvalues --- 0.22119 0.24773 0.34982 0.35103 0.35271 Eigenvalues --- 0.35377 0.36556 0.39876 0.43044 0.45077 Eigenvalues --- 0.46403 0.48053 0.529051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.38763340D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02334153 RMS(Int)= 0.00079833 Iteration 2 RMS(Cart)= 0.00055804 RMS(Int)= 0.00032678 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41042 0.00020 0.00000 -0.01145 -0.01163 5.39878 R2 5.14712 0.00094 0.00000 -0.00169 -0.00143 5.14568 R3 5.20758 0.00052 0.00000 0.00994 0.01057 5.21815 R4 6.49292 0.00017 0.00000 0.19144 0.19137 6.68429 R5 5.51748 -0.00039 0.00000 -0.02770 -0.02796 5.48953 R6 5.64541 -0.00034 0.00000 0.01840 0.01809 5.66350 R7 5.36571 0.00021 0.00000 -0.00548 -0.00553 5.36018 R8 5.57742 -0.00111 0.00000 0.00026 0.00012 5.57754 R9 5.61640 0.00016 0.00000 0.00183 0.00084 5.61724 R10 4.51890 -0.00049 0.00000 0.00628 0.00636 4.52527 R11 5.47086 -0.00036 0.00000 -0.00051 -0.00014 5.47072 R12 5.23478 -0.00015 0.00000 -0.00713 -0.00698 5.22780 R13 5.17682 0.00003 0.00000 -0.02194 -0.02169 5.15512 R14 5.44509 -0.00009 0.00000 -0.00710 -0.00678 5.43831 R15 2.56661 0.00022 0.00000 0.00071 0.00083 2.56744 R16 2.57127 -0.00090 0.00000 -0.00116 -0.00116 2.57011 R17 2.65739 -0.00021 0.00000 -0.00069 -0.00069 2.65669 R18 2.05312 -0.00058 0.00000 -0.00165 -0.00162 2.05150 R19 2.65898 0.00021 0.00000 0.00064 0.00065 2.65963 R20 2.05063 0.00029 0.00000 0.00061 0.00061 2.05124 R21 2.66226 -0.00054 0.00000 -0.00108 -0.00107 2.66119 R22 2.05345 0.00004 0.00000 0.00007 0.00007 2.05352 R23 2.65364 0.00060 0.00000 0.00107 0.00108 2.65472 R24 2.05151 -0.00003 0.00000 -0.00003 -0.00003 2.05148 R25 2.05085 0.00003 0.00000 0.00011 0.00011 2.05096 A1 1.06550 -0.00011 0.00000 -0.02410 -0.02421 1.04130 A2 2.19277 -0.00021 0.00000 0.00397 0.00285 2.19562 A3 1.46741 -0.00019 0.00000 -0.02088 -0.02085 1.44657 A4 1.39700 -0.00022 0.00000 -0.03319 -0.03301 1.36399 A5 1.95948 0.00029 0.00000 0.00142 0.00150 1.96097 A6 1.91916 0.00013 0.00000 -0.02091 -0.02214 1.89702 A7 1.88867 0.00006 0.00000 0.04266 0.04301 1.93167 A8 1.89893 0.00006 0.00000 -0.01058 -0.01082 1.88811 A9 1.94855 0.00032 0.00000 0.01217 0.01198 1.96053 A10 1.85794 -0.00001 0.00000 0.01793 0.01801 1.87595 A11 1.96987 0.00010 0.00000 -0.00716 -0.00705 1.96282 A12 1.84239 -0.00039 0.00000 -0.01786 -0.01790 1.82448 A13 1.92988 0.00033 0.00000 0.00602 0.00576 1.93565 A14 2.03079 -0.00052 0.00000 -0.01703 -0.01663 2.01416 A15 1.87928 -0.00024 0.00000 0.00524 0.00562 1.88489 A16 1.79594 -0.00017 0.00000 -0.00674 -0.00667 1.78928 A17 2.08849 0.00011 0.00000 0.00461 0.00435 2.09283 A18 1.94585 0.00015 0.00000 -0.01805 -0.01842 1.92743 A19 2.23114 -0.00035 0.00000 0.00850 0.00836 2.23950 A20 2.03157 0.00049 0.00000 0.01446 0.01379 2.04536 A21 2.01194 -0.00025 0.00000 -0.02712 -0.02869 1.98325 A22 2.10032 -0.00007 0.00000 -0.00316 -0.00320 2.09713 A23 2.11111 -0.00045 0.00000 0.00183 0.00182 2.11293 A24 2.07110 0.00052 0.00000 0.00090 0.00088 2.07198 A25 2.13686 -0.00042 0.00000 -0.00073 -0.00072 2.13614 A26 2.02993 0.00004 0.00000 -0.00039 -0.00045 2.02949 A27 2.11639 0.00038 0.00000 0.00113 0.00117 2.11756 A28 2.07408 0.00005 0.00000 0.00010 0.00009 2.07416 A29 2.08919 0.00014 0.00000 0.00086 0.00086 2.09005 A30 2.11992 -0.00020 0.00000 -0.00095 -0.00095 2.11897 A31 2.07355 0.00013 0.00000 0.00032 0.00033 2.07388 A32 2.10650 -0.00021 0.00000 -0.00083 -0.00083 2.10567 A33 2.10314 0.00007 0.00000 0.00051 0.00050 2.10364 A34 2.07491 -0.00011 0.00000 -0.00014 -0.00012 2.07479 A35 2.11713 0.00008 0.00000 0.00005 0.00004 2.11717 A36 2.09115 0.00003 0.00000 0.00009 0.00008 2.09123 A37 2.13586 -0.00018 0.00000 -0.00045 -0.00045 2.13541 A38 2.02734 0.00032 0.00000 0.00116 0.00115 2.02849 A39 2.11998 -0.00014 0.00000 -0.00070 -0.00070 2.11928 A40 2.33965 0.00008 0.00000 -0.01533 -0.01567 2.32397 A41 4.05261 0.00010 0.00000 -0.01937 -0.01988 4.03273 A42 3.13263 0.00004 0.00000 -0.00268 -0.00312 3.12951 A43 3.10511 0.00029 0.00000 0.01507 0.01516 3.12028 A44 3.12093 0.00020 0.00000 0.01818 0.01764 3.13856 D1 -2.03791 0.00031 0.00000 0.00021 -0.00022 -2.03814 D2 2.03667 -0.00015 0.00000 0.02487 0.02469 2.06136 D3 -0.01161 0.00003 0.00000 0.00554 0.00574 -0.00587 D4 0.12557 -0.00002 0.00000 0.05508 0.05544 0.18101 D5 1.40392 -0.00038 0.00000 -0.00472 -0.00457 1.39935 D6 -0.09046 -0.00024 0.00000 -0.04494 -0.04535 -0.13581 D7 -0.22103 -0.00021 0.00000 -0.09980 -0.09917 -0.32020 D8 -1.53420 0.00013 0.00000 -0.04536 -0.04431 -1.57851 D9 -0.00492 -0.00003 0.00000 -0.02018 -0.02021 -0.02513 D10 -1.09210 0.00013 0.00000 -0.02264 -0.02289 -1.11499 D11 1.13848 0.00003 0.00000 -0.00328 -0.00301 1.13547 D12 0.03588 -0.00009 0.00000 -0.00207 -0.00246 0.03341 D13 3.13815 -0.00001 0.00000 -0.01497 -0.01538 3.12277 D14 1.06724 0.00015 0.00000 0.01166 0.01186 1.07910 D15 -2.11367 0.00023 0.00000 -0.00123 -0.00106 -2.11473 D16 2.13693 0.00007 0.00000 0.01186 0.01159 2.14852 D17 -1.04398 0.00015 0.00000 -0.00103 -0.00133 -1.04531 D18 -3.09675 -0.00012 0.00000 0.00061 0.00066 -3.09609 D19 0.00552 -0.00005 0.00000 -0.01229 -0.01226 -0.00674 D20 -2.03787 -0.00015 0.00000 -0.00341 -0.00330 -2.04117 D21 1.06440 -0.00007 0.00000 -0.01630 -0.01622 1.04818 D22 -0.98400 -0.00013 0.00000 -0.00632 -0.00605 -0.99005 D23 2.11827 -0.00005 0.00000 -0.01922 -0.01897 2.09931 D24 0.15892 0.00023 0.00000 0.00345 0.00355 0.16247 D25 -0.38193 -0.00006 0.00000 -0.00962 -0.00972 -0.39165 D26 0.29720 -0.00017 0.00000 -0.03484 -0.03547 0.26173 D27 0.02272 0.00028 0.00000 0.08598 0.08563 0.10835 D28 3.10151 0.00010 0.00000 -0.01337 -0.01342 3.08809 D29 -0.04076 0.00007 0.00000 -0.01213 -0.01221 -0.05298 D30 -0.00166 0.00004 0.00000 -0.00079 -0.00083 -0.00248 D31 3.13926 0.00002 0.00000 0.00046 0.00038 3.13964 D32 -3.09849 -0.00016 0.00000 0.01202 0.01210 -3.08639 D33 0.04232 -0.00010 0.00000 0.01443 0.01448 0.05680 D34 0.00443 -0.00010 0.00000 -0.00075 -0.00073 0.00370 D35 -3.13795 -0.00004 0.00000 0.00165 0.00165 -3.13629 D36 -0.00181 0.00002 0.00000 0.00129 0.00132 -0.00050 D37 3.13884 0.00004 0.00000 0.00176 0.00176 3.14060 D38 3.14049 0.00005 0.00000 -0.00001 0.00005 3.14054 D39 -0.00204 0.00007 0.00000 0.00046 0.00050 -0.00155 D40 0.03000 -0.00002 0.00000 0.02354 0.02340 0.05340 D41 -3.11227 -0.00005 0.00000 0.02477 0.02460 -3.08767 D42 0.00255 -0.00003 0.00000 -0.00026 -0.00026 0.00229 D43 -3.13968 -0.00001 0.00000 0.00016 0.00015 -3.13953 D44 -3.13808 -0.00005 0.00000 -0.00074 -0.00072 -3.13880 D45 0.00288 -0.00003 0.00000 -0.00032 -0.00030 0.00257 D46 0.00003 -0.00002 0.00000 -0.00117 -0.00119 -0.00116 D47 -3.14148 -0.00001 0.00000 -0.00099 -0.00099 3.14071 D48 -3.14092 -0.00004 0.00000 -0.00159 -0.00160 3.14066 D49 0.00075 -0.00002 0.00000 -0.00141 -0.00140 -0.00065 D50 -0.00364 0.00009 0.00000 0.00174 0.00174 -0.00189 D51 3.13878 0.00003 0.00000 -0.00080 -0.00077 3.13802 D52 3.13788 0.00007 0.00000 0.00156 0.00155 3.13943 D53 -0.00289 0.00002 0.00000 -0.00098 -0.00096 -0.00385 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.164984 0.001800 NO RMS Displacement 0.023402 0.001200 NO Predicted change in Energy=-7.249971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:03:12 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.042965 -1.174830 0.196525 2 47 0 0.095527 0.156754 2.720341 3 47 0 2.375598 -1.114593 1.446138 4 47 0 2.515242 -0.640685 4.298647 5 47 0 -0.014359 -0.719639 5.415803 6 47 0 -2.418793 -0.332000 4.186870 7 47 0 -2.455890 -0.425772 1.310808 8 7 0 0.327813 2.520803 2.417443 9 6 0 0.337109 3.050983 1.166564 10 6 0 0.407422 4.436049 0.936136 11 6 0 0.469894 5.305773 2.040897 12 6 0 0.462565 4.757412 3.337967 13 6 0 0.391766 3.362019 3.484205 14 1 0 0.523081 6.381522 1.896665 15 1 0 0.286459 2.343865 0.344395 16 1 0 0.413032 4.813160 -0.081704 17 1 0 0.510093 5.390734 4.218404 18 1 0 0.386789 2.895254 4.464014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.856912 0.000000 3 Ag 2.722978 2.904933 0.000000 4 Ag 4.863860 2.996995 2.894978 0.000000 5 Ag 5.239168 2.836487 4.650390 2.766434 0.000000 6 Ag 4.719934 2.951507 5.577656 4.944945 2.727974 7 Ag 2.761326 2.972516 4.882219 5.803923 4.785229 8 N 4.327547 2.394668 4.284036 4.280045 4.428060 9 C 4.352348 3.293804 4.646033 5.308730 5.691850 10 C 5.677309 4.646830 5.911298 6.443803 6.842984 11 C 6.757437 5.207129 6.723582 6.681411 6.923156 12 C 6.731695 4.656418 6.459036 5.854557 5.877325 13 C 5.619683 3.308318 5.303712 4.603706 4.533867 14 H 7.765909 6.293566 7.734761 7.684374 7.943529 15 H 3.537175 3.234970 4.187992 5.432414 5.932515 16 H 6.011770 5.443747 6.428392 7.304190 7.811346 17 H 7.719328 5.459909 7.313333 6.356498 6.248638 18 H 5.912845 3.259541 5.398315 4.130438 3.759558 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.877830 0.000000 8 N 4.337419 4.201898 0.000000 9 C 5.306771 4.462004 1.358629 0.000000 10 C 6.425655 5.654753 2.422555 1.405862 0.000000 11 C 6.688363 6.476407 2.813900 2.422017 1.407416 12 C 5.909735 6.284278 2.422383 2.764530 2.423862 13 C 4.694545 5.213459 1.360042 2.339057 2.765219 14 H 7.679260 7.453639 3.900575 3.414691 2.172753 15 H 5.407703 4.015634 2.080996 1.085608 2.177618 16 H 7.260347 6.133206 3.392329 2.160835 1.085470 17 H 6.428767 7.147231 3.393109 3.849426 3.419831 18 H 4.285238 5.390060 2.081381 3.301499 3.849727 11 12 13 14 15 11 C 0.000000 12 C 1.408242 0.000000 13 C 2.422276 1.404819 0.000000 14 H 1.086676 2.172268 3.413930 0.000000 15 H 3.418284 3.849376 3.302443 4.332228 0.000000 16 H 2.179756 3.420485 3.849931 2.527017 2.508984 17 H 2.179535 1.085599 2.160725 2.524341 4.933697 18 H 3.418920 2.177466 1.085321 4.331734 4.157566 16 17 18 16 H 0.000000 17 H 4.339809 0.000000 18 H 4.933823 2.510568 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.202162 -2.219462 -1.111357 2 47 0 0.002562 -0.015322 0.254174 3 47 0 -1.483680 -2.330951 -0.677271 4 47 0 -2.963933 0.101733 -0.155927 5 47 0 -1.367568 2.317323 -0.598567 6 47 0 1.356176 2.468779 -0.587471 7 47 0 2.811627 -0.010444 -0.717927 8 7 0 0.273434 -0.239437 2.622894 9 6 0 0.961584 -1.293282 3.134493 10 6 0 1.203032 -1.437888 4.511897 11 6 0 0.714977 -0.455372 5.393533 12 6 0 -0.000375 0.636335 4.864766 13 6 0 -0.200752 0.707579 3.476137 14 1 0 0.886374 -0.536888 6.463507 15 1 0 1.320294 -2.026299 2.418563 16 1 0 1.757340 -2.297956 4.874208 17 1 0 -0.395451 1.416589 5.507917 18 1 0 -0.748684 1.528572 3.024847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242274 0.1181583 0.1006188 Leave Link 202 at Wed Jul 16 14:03:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1932.5495081135 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:03:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4558 LenP2D= 19557. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:03:52 2008, MaxMem= 1009254400 cpu: 26.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:04:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9989.04322040706 Leave Link 401 at Wed Jul 16 14:04:25 2008, MaxMem= 1009254400 cpu: 43.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84348848031 DIIS: error= 6.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84348848031 IErMin= 1 ErrMin= 6.65D-03 ErrMax= 6.65D-03 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.96D-04 MaxDP=2.03D-02 OVMax= 1.88D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84603135563 Delta-E= -0.002542875327 Rises=F Damp=T DIIS: error= 5.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84603135563 IErMin= 2 ErrMin= 5.11D-03 ErrMax= 5.11D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.11D-02 Coeff-Com: -0.325D+01 0.425D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.309D+01 0.409D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.53D-04 MaxDP=1.61D-02 DE=-2.54D-03 OVMax= 7.60D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85429808008 Delta-E= -0.008266724441 Rises=F Damp=F DIIS: error= 6.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85429808008 IErMin= 3 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: -0.174D+01 0.227D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+01 0.226D+01 0.477D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=1.90D-03 DE=-8.27D-03 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85435257178 Delta-E= -0.000054491708 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85435257178 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.391D+00 0.507D+00 0.208D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.390D+00 0.506D+00 0.207D+00 0.677D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=7.34D-04 DE=-5.45D-05 OVMax= 3.48D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85435522610 Delta-E= -0.000002654316 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85435522610 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 9.88D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.491D-01 0.627D-01 0.842D-01 0.473D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.779D+00 Coeff: -0.490D-01 0.627D-01 0.840D-01 0.473D+00 0.429D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=4.03D-04 DE=-2.65D-06 OVMax= 2.06D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85435743471 Delta-E= -0.000002208613 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85435743471 IErMin= 6 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-01-0.544D-01 0.862D-02 0.117D+00 0.189D+00 0.698D+00 Coeff: 0.416D-01-0.544D-01 0.862D-02 0.117D+00 0.189D+00 0.698D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=3.55D-04 DE=-2.21D-06 OVMax= 2.63D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85435813783 Delta-E= -0.000000703114 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85435813783 IErMin= 7 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01-0.374D-01-0.100D-01-0.275D-01 0.180D-01 0.352D+00 Coeff-Com: 0.677D+00 Coeff: 0.288D-01-0.374D-01-0.100D-01-0.275D-01 0.180D-01 0.352D+00 Coeff: 0.677D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=3.07D-04 DE=-7.03D-07 OVMax= 2.35D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85435862996 Delta-E= -0.000000492129 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85435862996 IErMin= 8 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-02 0.102D-01-0.100D-01-0.848D-01-0.102D+00-0.211D+00 Coeff-Com: 0.433D+00 0.972D+00 Coeff: -0.765D-02 0.102D-01-0.100D-01-0.848D-01-0.102D+00-0.211D+00 Coeff: 0.433D+00 0.972D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.64D-04 DE=-4.92D-07 OVMax= 3.63D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85435919817 Delta-E= -0.000000568218 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85435919817 IErMin= 9 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.327D-01 0.159D-02-0.304D-01-0.805D-01-0.392D+00 Coeff-Com: -0.252D+00 0.653D+00 0.109D+01 Coeff: -0.250D-01 0.327D-01 0.159D-02-0.304D-01-0.805D-01-0.392D+00 Coeff: -0.252D+00 0.653D+00 0.109D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=5.66D-04 DE=-5.68D-07 OVMax= 4.40D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85435958770 Delta-E= -0.000000389526 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85435958770 IErMin=10 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.197D-01 0.481D-02 0.955D-02-0.207D-01-0.197D+00 Coeff-Com: -0.356D+00 0.840D-01 0.792D+00 0.680D+00 Coeff: -0.151D-01 0.197D-01 0.481D-02 0.955D-02-0.207D-01-0.197D+00 Coeff: -0.356D+00 0.840D-01 0.792D+00 0.680D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=2.83D-04 DE=-3.90D-07 OVMax= 2.24D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85435966675 Delta-E= -0.000000079053 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85435966675 IErMin=11 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03 0.588D-03 0.184D-02 0.119D-01 0.108D-01 0.261D-02 Coeff-Com: -0.861D-01-0.118D+00 0.865D-01 0.297D+00 0.794D+00 Coeff: -0.474D-03 0.588D-03 0.184D-02 0.119D-01 0.108D-01 0.261D-02 Coeff: -0.861D-01-0.118D+00 0.865D-01 0.297D+00 0.794D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=7.98D-05 DE=-7.91D-08 OVMax= 6.21D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85435967385 Delta-E= -0.000000007100 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85435967385 IErMin=12 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-02-0.457D-02-0.219D-03 0.404D-02 0.111D-01 0.541D-01 Coeff-Com: 0.409D-01-0.857D-01-0.155D+00-0.124D-01 0.455D+00 0.689D+00 Coeff: 0.350D-02-0.457D-02-0.219D-03 0.404D-02 0.111D-01 0.541D-01 Coeff: 0.409D-01-0.857D-01-0.155D+00-0.124D-01 0.455D+00 0.689D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=2.56D-05 DE=-7.10D-09 OVMax= 1.96D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85435967481 Delta-E= -0.000000000959 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85435967481 IErMin=13 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.267D-02-0.387D-03 0.579D-03 0.450D-02 0.299D-01 Coeff-Com: 0.343D-01-0.298D-01-0.102D+00-0.545D-01 0.141D+00 0.402D+00 Coeff-Com: 0.574D+00 Coeff: 0.204D-02-0.267D-02-0.387D-03 0.579D-03 0.450D-02 0.299D-01 Coeff: 0.343D-01-0.298D-01-0.102D+00-0.545D-01 0.141D+00 0.402D+00 Coeff: 0.574D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=8.64D-06 DE=-9.59D-10 OVMax= 6.62D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85435967495 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85435967495 IErMin=14 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.343D-03-0.154D-03-0.705D-03-0.356D-03 0.242D-02 Coeff-Com: 0.983D-02 0.498D-02-0.189D-01-0.274D-01-0.310D-01 0.528D-01 Coeff-Com: 0.321D+00 0.687D+00 Coeff: 0.265D-03-0.343D-03-0.154D-03-0.705D-03-0.356D-03 0.242D-02 Coeff: 0.983D-02 0.498D-02-0.189D-01-0.274D-01-0.310D-01 0.528D-01 Coeff: 0.321D+00 0.687D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=2.93D-06 DE=-1.39D-10 OVMax= 2.22D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85435967498 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85435967498 IErMin=15 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.213D-03-0.361D-04-0.544D-03-0.931D-03-0.323D-02 Coeff-Com: 0.768D-03 0.776D-02 0.491D-02-0.816D-02-0.436D-01-0.313D-01 Coeff-Com: 0.112D+00 0.425D+00 0.537D+00 Coeff: -0.162D-03 0.213D-03-0.361D-04-0.544D-03-0.931D-03-0.323D-02 Coeff: 0.768D-03 0.776D-02 0.491D-02-0.816D-02-0.436D-01-0.313D-01 Coeff: 0.112D+00 0.425D+00 0.537D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=5.03D-07 DE=-2.59D-11 OVMax= 3.01D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85435967499 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85435967499 IErMin=16 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 5.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-04 0.948D-04 0.126D-04-0.337D-04-0.170D-03-0.112D-02 Coeff-Com: -0.891D-03 0.146D-02 0.305D-02 0.147D-02-0.540D-02-0.145D-01 Coeff-Com: -0.203D-01 0.182D-02 0.168D+00 0.867D+00 Coeff: -0.727D-04 0.948D-04 0.126D-04-0.337D-04-0.170D-03-0.112D-02 Coeff: -0.891D-03 0.146D-02 0.305D-02 0.147D-02-0.540D-02-0.145D-01 Coeff: -0.203D-01 0.182D-02 0.168D+00 0.867D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=2.53D-07 DE=-1.68D-11 OVMax= 1.80D-06 SCF Done: E(UB+HF-LYP) = -1268.85435967 A.U. after 16 cycles Convg = 0.7395D-08 -V/T = 3.0313 S**2 = 0.7571 KE= 6.246621823237D+02 PE=-6.634704827755D+03 EE= 2.808638777643D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 14:09:07 2008, MaxMem= 1009254400 cpu: 1080.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4558 LenP2D= 19557. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:09:30 2008, MaxMem= 1009254400 cpu: 48.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:09:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:11:06 2008, MaxMem= 1009254400 cpu: 297.4 (Enter /share/apps//g03/l716.exe) Dipole = 2.61274287D-01-1.59710168D-01 2.12511757D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000335610 -0.000354068 -0.001154297 2 47 -0.000300670 -0.000301018 0.000131775 3 47 0.000580731 -0.000005628 0.001299249 4 47 0.000148088 0.000401018 -0.000805134 5 47 0.000318309 -0.000075271 0.001236772 6 47 0.000762180 0.000086064 -0.001133302 7 47 -0.000881267 0.000525222 0.000152054 8 7 -0.000332438 0.000666874 0.000653518 9 6 -0.000003947 -0.000123274 -0.000509844 10 6 0.000190084 -0.000183554 0.000147137 11 6 -0.000030122 -0.000114581 0.000376249 12 6 0.000104118 0.000545824 -0.000244996 13 6 0.000147465 -0.001229596 -0.000292375 14 1 0.000014132 -0.000002499 -0.000087276 15 1 -0.000135377 0.000054032 0.000218545 16 1 -0.000060399 0.000102700 -0.000032305 17 1 0.000031804 -0.000053447 0.000013864 18 1 -0.000217080 0.000061203 0.000030366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299249 RMS 0.000487822 Leave Link 716 at Wed Jul 16 14:11:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001243679 RMS 0.000263653 Search for a local minimum. Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Trust test= 1.59D+00 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00203 0.00585 0.00953 0.01155 Eigenvalues --- 0.01666 0.01902 0.02021 0.02025 0.02144 Eigenvalues --- 0.02232 0.02416 0.02528 0.02726 0.03220 Eigenvalues --- 0.04069 0.05413 0.07091 0.07613 0.07968 Eigenvalues --- 0.08935 0.09734 0.12170 0.12834 0.13297 Eigenvalues --- 0.14171 0.15357 0.15667 0.16001 0.16027 Eigenvalues --- 0.16259 0.17374 0.17951 0.19826 0.21774 Eigenvalues --- 0.22109 0.24113 0.34983 0.35107 0.35273 Eigenvalues --- 0.35382 0.36820 0.39898 0.43118 0.45180 Eigenvalues --- 0.46333 0.47840 0.525241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.19365379D-04. Quartic linear search produced a step of 1.02133. Iteration 1 RMS(Cart)= 0.03189204 RMS(Int)= 0.00244937 Iteration 2 RMS(Cart)= 0.00241274 RMS(Int)= 0.00101817 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00101816 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.39878 0.00028 -0.01188 -0.00561 -0.01828 5.38051 R2 5.14568 0.00096 -0.00146 0.00892 0.00831 5.15399 R3 5.21815 0.00057 0.01079 0.01027 0.02302 5.24117 R4 6.68429 0.00007 0.19545 0.02710 0.22244 6.90673 R5 5.48953 -0.00037 -0.02855 -0.01647 -0.04586 5.44367 R6 5.66350 -0.00014 0.01847 -0.00553 0.01186 5.67535 R7 5.36018 0.00053 -0.00565 0.00376 -0.00204 5.35814 R8 5.57754 -0.00124 0.00012 -0.01582 -0.01643 5.56111 R9 5.61724 0.00031 0.00085 -0.00844 -0.01060 5.60664 R10 4.52527 -0.00039 0.00650 0.02460 0.03127 4.55654 R11 5.47072 -0.00044 -0.00015 -0.00297 -0.00182 5.46890 R12 5.22780 0.00028 -0.00713 -0.00197 -0.00858 5.21922 R13 5.15512 0.00056 -0.02216 -0.00464 -0.02586 5.12926 R14 5.43831 -0.00009 -0.00692 -0.00075 -0.00654 5.43177 R15 2.56744 0.00009 0.00085 0.00051 0.00169 2.56913 R16 2.57011 -0.00075 -0.00118 -0.00143 -0.00264 2.56747 R17 2.65669 -0.00009 -0.00071 -0.00045 -0.00119 2.65551 R18 2.05150 -0.00009 -0.00165 -0.00045 -0.00190 2.04960 R19 2.65963 0.00009 0.00066 0.00033 0.00101 2.66064 R20 2.05124 0.00007 0.00063 0.00017 0.00080 2.05204 R21 2.66119 -0.00023 -0.00109 -0.00059 -0.00163 2.65956 R22 2.05352 0.00001 0.00007 0.00003 0.00010 2.05362 R23 2.65472 0.00036 0.00110 0.00089 0.00202 2.65674 R24 2.05148 -0.00002 -0.00003 -0.00008 -0.00011 2.05137 R25 2.05096 0.00000 0.00012 0.00023 0.00035 2.05131 A1 1.04130 -0.00003 -0.02473 -0.00372 -0.02889 1.01241 A2 2.19562 -0.00021 0.00291 -0.00419 -0.00452 2.19110 A3 1.44657 -0.00011 -0.02129 -0.00864 -0.02999 1.41658 A4 1.36399 -0.00023 -0.03372 -0.00732 -0.04065 1.32333 A5 1.96097 0.00028 0.00153 0.00913 0.01101 1.97198 A6 1.89702 0.00012 -0.02262 -0.00330 -0.02954 1.86748 A7 1.93167 -0.00001 0.04392 0.00739 0.05232 1.98400 A8 1.88811 0.00006 -0.01105 -0.00200 -0.01374 1.87437 A9 1.96053 0.00030 0.01223 0.00901 0.02095 1.98148 A10 1.87595 0.00000 0.01839 0.00488 0.02325 1.89920 A11 1.96282 0.00023 -0.00720 0.00021 -0.00652 1.95630 A12 1.82448 -0.00039 -0.01829 -0.01546 -0.03378 1.79070 A13 1.93565 0.00042 0.00589 0.01091 0.01557 1.95122 A14 2.01416 -0.00052 -0.01699 -0.01351 -0.02904 1.98512 A15 1.88489 -0.00027 0.00574 0.00183 0.00884 1.89373 A16 1.78928 -0.00027 -0.00681 -0.00918 -0.01577 1.77351 A17 2.09283 0.00021 0.00444 0.00520 0.00874 2.10158 A18 1.92743 0.00014 -0.01882 -0.00416 -0.02415 1.90328 A19 2.23950 -0.00052 0.00853 -0.00491 0.00305 2.24254 A20 2.04536 0.00059 0.01408 0.01253 0.02392 2.06928 A21 1.98325 -0.00028 -0.02930 -0.01232 -0.04608 1.93717 A22 2.09713 0.00006 -0.00327 -0.00686 -0.01036 2.08676 A23 2.11293 -0.00046 0.00186 0.00569 0.00765 2.12057 A24 2.07198 0.00040 0.00090 0.00121 0.00211 2.07409 A25 2.13614 -0.00028 -0.00074 -0.00069 -0.00145 2.13469 A26 2.02949 0.00001 -0.00046 -0.00106 -0.00167 2.02782 A27 2.11756 0.00027 0.00120 0.00175 0.00310 2.12066 A28 2.07416 0.00002 0.00009 -0.00013 -0.00007 2.07409 A29 2.09005 0.00007 0.00088 0.00068 0.00158 2.09162 A30 2.11897 -0.00009 -0.00097 -0.00055 -0.00150 2.11747 A31 2.07388 0.00006 0.00034 0.00039 0.00077 2.07465 A32 2.10567 -0.00013 -0.00085 -0.00080 -0.00168 2.10399 A33 2.10364 0.00006 0.00051 0.00041 0.00090 2.10454 A34 2.07479 -0.00008 -0.00012 -0.00006 -0.00015 2.07464 A35 2.11717 0.00009 0.00004 0.00015 0.00017 2.11734 A36 2.09123 -0.00001 0.00008 -0.00009 -0.00003 2.09120 A37 2.13541 -0.00012 -0.00046 -0.00071 -0.00121 2.13420 A38 2.02849 0.00012 0.00118 0.00094 0.00214 2.03063 A39 2.11928 0.00000 -0.00072 -0.00023 -0.00093 2.11835 A40 2.32397 -0.00003 -0.01601 0.00437 -0.01253 2.31145 A41 4.03273 0.00011 -0.02030 -0.00112 -0.02270 4.01003 A42 3.12951 0.00004 -0.00318 0.00103 -0.00363 3.12588 A43 3.12028 0.00020 0.01549 0.00808 0.02383 3.14411 A44 3.13856 0.00008 0.01801 0.00674 0.02291 3.16148 D1 -2.03814 0.00037 -0.00023 0.01788 0.01613 -2.02200 D2 2.06136 -0.00021 0.02522 0.01364 0.03850 2.09986 D3 -0.00587 0.00005 0.00586 0.00907 0.01552 0.00965 D4 0.18101 -0.00011 0.05662 0.00128 0.05865 0.23966 D5 1.39935 -0.00042 -0.00467 -0.01357 -0.01760 1.38176 D6 -0.13581 -0.00030 -0.04631 -0.03005 -0.07731 -0.21312 D7 -0.32020 -0.00015 -0.10128 -0.03189 -0.13052 -0.45072 D8 -1.57851 0.00009 -0.04526 -0.01639 -0.05840 -1.63692 D9 -0.02513 -0.00005 -0.02064 -0.01377 -0.03439 -0.05952 D10 -1.11499 0.00014 -0.02338 -0.01369 -0.03769 -1.15267 D11 1.13547 0.00004 -0.00307 -0.01257 -0.01499 1.12048 D12 0.03341 -0.00011 -0.00251 -0.01633 -0.02004 0.01337 D13 3.12277 -0.00002 -0.01571 -0.01529 -0.03229 3.09047 D14 1.07910 0.00011 0.01212 -0.00963 0.00311 1.08222 D15 -2.11473 0.00021 -0.00108 -0.00859 -0.00913 -2.12386 D16 2.14852 -0.00001 0.01184 -0.01074 0.00006 2.14858 D17 -1.04531 0.00008 -0.00136 -0.00970 -0.01219 -1.05751 D18 -3.09609 -0.00015 0.00067 -0.01735 -0.01641 -3.11251 D19 -0.00674 -0.00006 -0.01253 -0.01631 -0.02866 -0.03540 D20 -2.04117 -0.00008 -0.00337 -0.01771 -0.02072 -2.06189 D21 1.04818 0.00001 -0.01657 -0.01667 -0.03297 1.01521 D22 -0.99005 -0.00009 -0.00618 -0.01748 -0.02285 -1.01290 D23 2.09931 0.00000 -0.01937 -0.01644 -0.03510 2.06420 D24 0.16247 0.00033 0.00363 0.01995 0.02365 0.18612 D25 -0.39165 -0.00006 -0.00993 -0.00616 -0.01647 -0.40812 D26 0.26173 -0.00023 -0.03623 -0.02504 -0.06317 0.19856 D27 0.10835 0.00031 0.08746 0.04210 0.12865 0.23701 D28 3.08809 0.00013 -0.01371 0.00248 -0.01142 3.07666 D29 -0.05298 0.00007 -0.01248 0.00650 -0.00633 -0.05931 D30 -0.00248 0.00007 -0.00084 0.00132 0.00032 -0.00216 D31 3.13964 0.00001 0.00039 0.00535 0.00541 -3.13813 D32 -3.08639 -0.00015 0.01235 -0.00324 0.00941 -3.07698 D33 0.05680 -0.00018 0.01479 -0.00525 0.00975 0.06655 D34 0.00370 -0.00007 -0.00075 -0.00246 -0.00312 0.00058 D35 -3.13629 -0.00010 0.00169 -0.00447 -0.00279 -3.13908 D36 -0.00050 -0.00003 0.00134 0.00006 0.00152 0.00102 D37 3.14060 -0.00001 0.00180 0.00227 0.00408 -3.13851 D38 3.14054 0.00004 0.00005 -0.00417 -0.00384 3.13670 D39 -0.00155 0.00006 0.00051 -0.00196 -0.00128 -0.00283 D40 0.05340 -0.00001 0.02390 0.00662 0.03000 0.08340 D41 -3.08767 -0.00007 0.02512 0.01060 0.03505 -3.05262 D42 0.00229 -0.00001 -0.00027 -0.00035 -0.00061 0.00168 D43 -3.13953 0.00000 0.00015 0.00180 0.00191 -3.13762 D44 -3.13880 -0.00003 -0.00073 -0.00259 -0.00321 3.14118 D45 0.00257 -0.00002 -0.00031 -0.00044 -0.00069 0.00188 D46 -0.00116 0.00001 -0.00121 -0.00071 -0.00200 -0.00315 D47 3.14071 0.00002 -0.00101 0.00242 0.00140 -3.14107 D48 3.14066 0.00000 -0.00163 -0.00286 -0.00452 3.13614 D49 -0.00065 0.00001 -0.00143 0.00027 -0.00112 -0.00177 D50 -0.00189 0.00003 0.00178 0.00218 0.00398 0.00208 D51 3.13802 0.00007 -0.00078 0.00429 0.00363 -3.14154 D52 3.13943 0.00002 0.00158 -0.00091 0.00063 3.14006 D53 -0.00385 0.00006 -0.00098 0.00120 0.00028 -0.00357 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.193147 0.001800 NO RMS Displacement 0.032977 0.001200 NO Predicted change in Energy=-1.251525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:11:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.088551 -1.277039 0.229145 2 47 0 0.097321 0.143212 2.689860 3 47 0 2.345487 -1.167684 1.454732 4 47 0 2.536708 -0.585257 4.283077 5 47 0 0.012165 -0.691995 5.398126 6 47 0 -2.389904 -0.377796 4.173908 7 47 0 -2.475955 -0.358341 1.300894 8 7 0 0.340188 2.526511 2.416237 9 6 0 0.359957 3.059539 1.165717 10 6 0 0.421741 4.445281 0.940813 11 6 0 0.465928 5.311889 2.049581 12 6 0 0.448757 4.760277 3.344241 13 6 0 0.384195 3.363038 3.485914 14 1 0 0.510348 6.388416 1.907821 15 1 0 0.319773 2.353159 0.343660 16 1 0 0.432615 4.827801 -0.075415 17 1 0 0.480862 5.391393 4.226883 18 1 0 0.368747 2.894407 4.464926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.847241 0.000000 3 Ag 2.727373 2.880667 0.000000 4 Ag 4.879028 3.003268 2.894015 0.000000 5 Ag 5.202960 2.835406 4.606629 2.761891 0.000000 6 Ag 4.654678 2.942811 5.517406 4.932187 2.714289 7 Ag 2.773510 2.966906 4.891320 5.837097 4.805141 8 N 4.408422 2.411217 4.311936 4.241803 4.399777 9 C 4.459174 3.301053 4.679238 5.266946 5.666414 10 C 5.788939 4.655342 5.955693 6.399229 6.813735 11 C 6.858237 5.221212 6.772847 6.637241 6.889505 12 C 6.814816 4.676432 6.504503 5.815126 5.842630 13 C 5.688616 3.329156 5.338521 4.567036 4.498695 14 H 7.869932 6.307515 7.788945 7.640686 7.909654 15 H 3.654884 3.230790 4.211215 5.391484 5.908909 16 H 6.134610 5.450187 6.476594 7.261188 7.784894 17 H 7.795777 5.482057 7.360920 6.320602 6.212817 18 H 5.962544 3.285362 5.428568 4.103802 3.722941 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.874369 0.000000 8 N 4.356353 4.182944 0.000000 9 C 5.331624 4.443261 1.359526 0.000000 10 C 6.451381 5.621484 2.421818 1.405233 0.000000 11 C 6.711263 6.431696 2.812219 2.421885 1.407952 12 C 5.928418 6.239348 2.421299 2.765206 2.424132 13 C 4.707739 5.177204 1.358647 2.340088 2.765899 14 H 7.702482 7.403046 3.898942 3.413907 2.172264 15 H 5.428744 4.010564 2.079915 1.084604 2.178064 16 H 7.288456 6.103284 3.393052 2.161582 1.085890 17 H 6.444194 7.096733 3.392017 3.850052 3.420070 18 H 4.289773 5.355725 2.081655 3.303351 3.850635 11 12 13 14 15 11 C 0.000000 12 C 1.407379 0.000000 13 C 2.422344 1.405886 0.000000 14 H 1.086728 2.172079 3.414557 0.000000 15 H 3.418423 3.848941 3.301177 4.331999 0.000000 16 H 2.179692 3.420360 3.851095 2.524833 2.512411 17 H 2.178805 1.085539 2.161620 2.524475 4.933178 18 H 3.418707 2.178029 1.085504 4.332082 4.156944 16 17 18 16 H 0.000000 17 H 4.339324 0.000000 18 H 4.935259 2.510811 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.272898 2.248407 -0.981591 2 47 0 -0.005007 0.016906 0.251144 3 47 0 1.417532 2.388033 -0.556557 4 47 0 2.967588 -0.025874 -0.174846 5 47 0 1.399021 -2.212270 -0.797192 6 47 0 -1.308583 -2.402624 -0.800855 7 47 0 -2.856020 0.008623 -0.569946 8 7 0 -0.192115 0.003207 2.655052 9 6 0 -0.872773 1.000087 3.280548 10 6 0 -1.082967 1.009090 4.669943 11 6 0 -0.569529 -0.050963 5.441304 12 6 0 0.137938 -1.081434 4.794517 13 6 0 0.304345 -1.018863 3.399916 14 1 0 -0.718981 -0.073923 6.517462 15 1 0 -1.252967 1.792209 2.644656 16 1 0 -1.635128 1.824446 5.127623 17 1 0 0.550306 -1.917747 5.350330 18 1 0 0.842713 -1.791367 2.859808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251699 0.1171576 0.1013926 Leave Link 202 at Wed Jul 16 14:11:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1933.6390020177 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:11:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19572. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:12:08 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:12:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7754 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9986.57388389075 Leave Link 401 at Wed Jul 16 14:12:40 2008, MaxMem= 1009254400 cpu: 42.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1262.37325290871 DIIS: error= 8.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1262.37325290871 IErMin= 1 ErrMin= 8.77D-02 ErrMax= 8.77D-02 EMaxC= 1.00D-01 BMatC= 6.77D+00 BMatP= 6.77D+00 IDIUse=3 WtCom= 1.23D-01 WtEn= 8.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.11D-02 MaxDP=1.73D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.41023360624 Delta-E= -5.036980697529 Rises=F Damp=F DIIS: error= 1.68D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.41023360624 IErMin= 1 ErrMin= 8.77D-02 ErrMax= 1.68D-01 EMaxC= 1.00D-01 BMatC= 8.92D+00 BMatP= 6.77D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.254 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=2.22D-02 MaxDP=1.09D+00 DE=-5.04D+00 OVMax= 9.32D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.46467491778 Delta-E= 5.945558688460 Rises=F Damp=F DIIS: error= 1.04D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.41023360624 IErMin= 1 ErrMin= 8.77D-02 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 1.40D+01 BMatP= 6.77D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.831D+00 0.169D+00 Coeff: 0.000D+00 0.831D+00 0.169D+00 Gap= -0.188 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.18D-02 MaxDP=8.20D-01 DE= 5.95D+00 OVMax= 9.85D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.29405722471 Delta-E= -6.829382306931 Rises=F Damp=F DIIS: error= 4.62D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.29405722471 IErMin= 4 ErrMin= 4.62D-02 ErrMax= 4.62D-02 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 6.77D+00 IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 Coeff-Com: 0.982D-01 0.255D+00 0.632D-01 0.583D+00 Coeff-En: 0.000D+00 0.119D+00 0.000D+00 0.881D+00 Coeff: 0.528D-01 0.192D+00 0.340D-01 0.721D+00 Gap= -0.166 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.83D-03 MaxDP=3.22D-01 DE=-6.83D+00 OVMax= 9.36D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.54081586612 Delta-E= 0.753241358588 Rises=F Damp=F DIIS: error= 7.82D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.29405722471 IErMin= 4 ErrMin= 4.62D-02 ErrMax= 7.82D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.677D+00 0.323D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.677D+00 0.323D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.91D-03 MaxDP=3.87D-01 DE= 7.53D-01 OVMax= 6.80D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.64861208947 Delta-E= -1.107796223347 Rises=F Damp=F DIIS: error= 4.05D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.64861208947 IErMin= 6 ErrMin= 4.05D-02 ErrMax= 4.05D-02 EMaxC= 1.00D-01 BMatC= 8.12D-01 BMatP= 1.91D+00 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.811D-02 0.100D-01-0.113D-01 0.391D+00 0.211D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.231D+00 0.486D-01 0.720D+00 Coeff: 0.482D-02 0.596D-02-0.674D-02 0.326D+00 0.145D+00 0.525D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.47D-03 MaxDP=1.77D-01 DE=-1.11D+00 OVMax= 1.88D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.78310222561 Delta-E= -0.134490136144 Rises=F Damp=F DIIS: error= 3.33D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.78310222561 IErMin= 7 ErrMin= 3.33D-02 ErrMax= 3.33D-02 EMaxC= 1.00D-01 BMatC= 2.63D-01 BMatP= 8.12D-01 IDIUse=3 WtCom= 6.67D-01 WtEn= 3.33D-01 Coeff-Com: -0.251D-02-0.370D-02 0.410D-03 0.136D+00-0.205D-02 0.366D+00 Coeff-Com: 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.272D+00 Coeff-En: 0.728D+00 Coeff: -0.167D-02-0.246D-02 0.273D-03 0.907D-01-0.137D-02 0.335D+00 Coeff: 0.580D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.62D-03 MaxDP=8.64D-02 DE=-1.34D-01 OVMax= 1.03D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.84632911265 Delta-E= -0.063226887039 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84632911265 IErMin= 8 ErrMin= 1.10D-02 ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 2.63D-01 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: -0.632D-04 0.178D-03-0.389D-02 0.226D-01-0.476D-02 0.127D+00 Coeff-Com: 0.338D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.115D+00 0.885D+00 Coeff: -0.562D-04 0.159D-03-0.346D-02 0.201D-01-0.424D-02 0.113D+00 Coeff: 0.314D+00 0.560D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.25D-04 MaxDP=2.68D-02 DE=-6.32D-02 OVMax= 3.37D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.85373444078 Delta-E= -0.007405328129 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85373444078 IErMin= 9 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.86D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.192D-03 0.149D-02-0.383D-02-0.538D-02 0.306D-03-0.484D-02 Coeff-Com: 0.535D-01 0.324D+00 0.635D+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 0.823D-01 0.918D+00 Coeff: 0.188D-03 0.146D-02-0.374D-02-0.526D-02 0.299D-03-0.473D-02 Coeff: 0.523D-01 0.318D+00 0.641D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=5.32D-03 DE=-7.41D-03 OVMax= 1.10D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.85451183265 Delta-E= -0.000777391875 Rises=F Damp=F DIIS: error= 6.35D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85451183265 IErMin=10 ErrMin= 6.35D-04 ErrMax= 6.35D-04 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03 Coeff-Com: -0.524D-04 0.763D-04-0.381D-03 0.216D-02 0.974D-03-0.700D-02 Coeff-Com: -0.303D-01 0.164D-02 0.258D+00 0.775D+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: -0.520D-04 0.758D-04-0.378D-03 0.215D-02 0.967D-03-0.695D-02 Coeff: -0.301D-01 0.163D-02 0.256D+00 0.777D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=2.07D-03 DE=-7.77D-04 OVMax= 7.20D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85455796689 Delta-E= -0.000046134237 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85455796689 IErMin=11 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.648D-05-0.928D-04 0.375D-03 0.244D-02 0.183D-03-0.221D-02 Coeff-Com: -0.231D-01-0.391D-01 0.875D-01 0.430D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.646D-05-0.925D-04 0.374D-03 0.243D-02 0.182D-03-0.221D-02 Coeff: -0.230D-01-0.389D-01 0.872D-01 0.429D+00 0.545D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=9.48D-04 DE=-4.61D-05 OVMax= 4.11D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85457224436 Delta-E= -0.000014277468 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85457224436 IErMin=12 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.221D-04-0.622D-05 0.169D-03-0.812D-04-0.914D-04 0.272D-03 Coeff-Com: 0.921D-03-0.135D-01-0.517D-01-0.100D+00 0.150D+00 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.221D-04-0.621D-05 0.168D-03-0.810D-04-0.912D-04 0.272D-03 Coeff: 0.920D-03-0.135D-01-0.516D-01-0.100D+00 0.150D+00 0.101D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=1.03D-03 DE=-1.43D-05 OVMax= 6.49D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85457778256 Delta-E= -0.000005538204 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85457778256 IErMin=13 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-06 0.131D-04-0.585D-05-0.824D-03-0.262D-04 0.215D-03 Coeff-Com: 0.543D-02 0.169D-02-0.535D-01-0.148D+00-0.118D-01 0.605D+00 Coeff-Com: 0.601D+00 Coeff: 0.824D-06 0.131D-04-0.585D-05-0.824D-03-0.262D-04 0.215D-03 Coeff: 0.543D-02 0.169D-02-0.535D-01-0.148D+00-0.118D-01 0.605D+00 Coeff: 0.601D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=6.94D-04 DE=-5.54D-06 OVMax= 3.52D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.85458005895 Delta-E= -0.000002276388 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85458005895 IErMin=14 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-05 0.853D-05-0.386D-04-0.603D-03 0.496D-06 0.108D-04 Coeff-Com: 0.340D-02 0.511D-02-0.209D-01-0.670D-01-0.347D-01 0.141D+00 Coeff-Com: 0.349D+00 0.625D+00 Coeff: -0.589D-05 0.853D-05-0.386D-04-0.603D-03 0.496D-06 0.108D-04 Coeff: 0.340D-02 0.511D-02-0.209D-01-0.670D-01-0.347D-01 0.141D+00 Coeff: 0.349D+00 0.625D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=4.51D-04 DE=-2.28D-06 OVMax= 2.51D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.85458099068 Delta-E= -0.000000931734 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85458099068 IErMin=15 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-06-0.262D-05-0.186D-05 0.133D-03-0.183D-04-0.112D-03 Coeff-Com: -0.133D-02 0.279D-02 0.274D-01 0.603D-01-0.112D-01-0.335D+00 Coeff-Com: -0.265D+00 0.347D+00 0.117D+01 Coeff: 0.532D-06-0.262D-05-0.186D-05 0.133D-03-0.183D-04-0.112D-03 Coeff: -0.133D-02 0.279D-02 0.274D-01 0.603D-01-0.112D-01-0.335D+00 Coeff: -0.265D+00 0.347D+00 0.117D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=5.93D-04 DE=-9.32D-07 OVMax= 4.50D-03 Cycle 16 Pass 1 IDiag 1: E= -1268.85458196064 Delta-E= -0.000000969962 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85458196064 IErMin=16 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-05-0.280D-05 0.302D-05 0.154D-03-0.740D-05-0.168D-04 Coeff-Com: -0.948D-03-0.756D-03 0.740D-02 0.195D-01 0.117D-02-0.537D-01 Coeff-Com: -0.915D-01-0.127D+00 0.854D-01 0.116D+01 Coeff: 0.152D-05-0.280D-05 0.302D-05 0.154D-03-0.740D-05-0.168D-04 Coeff: -0.948D-03-0.756D-03 0.740D-02 0.195D-01 0.117D-02-0.537D-01 Coeff: -0.915D-01-0.127D+00 0.854D-01 0.116D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=3.27D-04 DE=-9.70D-07 OVMax= 2.62D-03 Cycle 17 Pass 1 IDiag 1: E= -1268.85458221934 Delta-E= -0.000000258697 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85458221934 IErMin=17 ErrMin= 9.50D-06 ErrMax= 9.50D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-06 0.101D-05-0.960D-06 0.275D-04-0.170D-05 0.146D-04 Coeff-Com: -0.537D-04-0.100D-02-0.420D-02-0.908D-02 0.880D-03 0.658D-01 Coeff-Com: 0.371D-01-0.130D+00-0.280D+00 0.470D+00 0.851D+00 Coeff: -0.298D-06 0.101D-05-0.960D-06 0.275D-04-0.170D-05 0.146D-04 Coeff: -0.537D-04-0.100D-02-0.420D-02-0.908D-02 0.880D-03 0.658D-01 Coeff: 0.371D-01-0.130D+00-0.280D+00 0.470D+00 0.851D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.60D-04 DE=-2.59D-07 OVMax= 1.30D-03 Cycle 18 Pass 1 IDiag 1: E= -1268.85458228926 Delta-E= -0.000000069915 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85458228926 IErMin=18 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-06 0.664D-06 0.709D-06-0.440D-05 0.723D-06 0.297D-04 Coeff-Com: 0.138D-03-0.408D-03-0.324D-02-0.758D-02 0.102D-02 0.396D-01 Coeff-Com: 0.309D-01-0.343D-01-0.136D+00-0.196D-01 0.334D+00 0.795D+00 Coeff: 0.250D-06 0.664D-06 0.709D-06-0.440D-05 0.723D-06 0.297D-04 Coeff: 0.138D-03-0.408D-03-0.324D-02-0.758D-02 0.102D-02 0.396D-01 Coeff: 0.309D-01-0.343D-01-0.136D+00-0.196D-01 0.334D+00 0.795D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=8.26D-05 DE=-6.99D-08 OVMax= 6.57D-04 Cycle 19 Pass 1 IDiag 1: E= -1268.85458231101 Delta-E= -0.000000021756 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85458231101 IErMin=19 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-06-0.274D-06 0.224D-06-0.138D-04 0.169D-05 0.528D-05 Coeff-Com: 0.740D-04 0.238D-03 0.348D-03 0.610D-03 0.398D-03-0.978D-02 Coeff-Com: -0.463D-02 0.325D-01 0.593D-01-0.165D+00-0.239D+00 0.341D+00 Coeff-Com: 0.984D+00 Coeff: -0.294D-06-0.274D-06 0.224D-06-0.138D-04 0.169D-05 0.528D-05 Coeff: 0.740D-04 0.238D-03 0.348D-03 0.610D-03 0.398D-03-0.978D-02 Coeff: -0.463D-02 0.325D-01 0.593D-01-0.165D+00-0.239D+00 0.341D+00 Coeff: 0.984D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=6.87D-05 DE=-2.18D-08 OVMax= 5.65D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85458232373 Delta-E= -0.000000012713 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85458232373 IErMin=20 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-07-0.456D-06-0.408D-09 0.335D-05 0.340D-06-0.150D-04 Coeff-Com: -0.699D-04 0.257D-03 0.206D-02 0.483D-02-0.366D-03-0.242D-01 Coeff-Com: -0.230D-01 0.185D-01 0.922D-01 0.206D-01-0.258D+00-0.398D+00 Coeff-Com: -0.672D-02 0.157D+01 Coeff: 0.254D-07-0.456D-06-0.408D-09 0.335D-05 0.340D-06-0.150D-04 Coeff: -0.699D-04 0.257D-03 0.206D-02 0.483D-02-0.366D-03-0.242D-01 Coeff: -0.230D-01 0.185D-01 0.922D-01 0.206D-01-0.258D+00-0.398D+00 Coeff: -0.672D-02 0.157D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=8.11D-05 DE=-1.27D-08 OVMax= 6.52D-04 Cycle 21 Pass 1 IDiag 1: E= -1268.85458233098 Delta-E= -0.000000007256 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85458233098 IErMin=20 ErrMin= 7.27D-07 ErrMax= 7.27D-07 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-06-0.234D-06 0.660D-05-0.968D-07-0.964D-05-0.608D-04 Coeff-Com: 0.928D-04 0.119D-02 0.284D-02-0.362D-03-0.125D-01-0.130D-01 Coeff-Com: 0.369D-02 0.426D-01 0.500D-01-0.107D+00-0.323D+00-0.243D+00 Coeff-Com: 0.979D+00 0.620D+00 Coeff: 0.165D-06-0.234D-06 0.660D-05-0.968D-07-0.964D-05-0.608D-04 Coeff: 0.928D-04 0.119D-02 0.284D-02-0.362D-03-0.125D-01-0.130D-01 Coeff: 0.369D-02 0.426D-01 0.500D-01-0.107D+00-0.323D+00-0.243D+00 Coeff: 0.979D+00 0.620D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=2.41D-05 DE=-7.26D-09 OVMax= 2.02D-04 Cycle 22 Pass 1 IDiag 1: E= -1268.85458233166 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85458233166 IErMin=20 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-07 0.290D-05-0.178D-06 0.102D-05-0.777D-05-0.463D-04 Coeff-Com: -0.108D-03-0.223D-03-0.743D-04 0.177D-02 0.166D-02-0.272D-02 Coeff-Com: -0.811D-02 0.111D-01 0.246D-01 0.310D-02-0.621D-01-0.940D-01 Coeff-Com: 0.250D+00 0.875D+00 Coeff: 0.421D-07 0.290D-05-0.178D-06 0.102D-05-0.777D-05-0.463D-04 Coeff: -0.108D-03-0.223D-03-0.743D-04 0.177D-02 0.166D-02-0.272D-02 Coeff: -0.811D-02 0.111D-01 0.246D-01 0.310D-02-0.621D-01-0.940D-01 Coeff: 0.250D+00 0.875D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=4.83D-06 DE=-6.78D-10 OVMax= 3.64D-05 Cycle 23 Pass 1 IDiag 1: E= -1268.85458233168 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85458233168 IErMin=20 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-05-0.938D-07 0.194D-05 0.693D-06-0.355D-04-0.168D-03 Coeff-Com: -0.381D-03-0.145D-04 0.210D-02 0.207D-02-0.161D-02-0.816D-02 Coeff-Com: 0.818D-03 0.215D-01 0.342D-01-0.886D-02-0.144D+00 0.656D-01 Coeff-Com: 0.466D+00 0.570D+00 Coeff: 0.127D-05-0.938D-07 0.194D-05 0.693D-06-0.355D-04-0.168D-03 Coeff: -0.381D-03-0.145D-04 0.210D-02 0.207D-02-0.161D-02-0.816D-02 Coeff: 0.818D-03 0.215D-01 0.342D-01-0.886D-02-0.144D+00 0.656D-01 Coeff: 0.466D+00 0.570D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=1.27D-06 DE=-2.36D-11 OVMax= 7.33D-06 Cycle 24 Pass 1 IDiag 1: E= -1268.85458233167 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.85458233168 IErMin=20 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 6.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-07 0.110D-05 0.232D-05-0.845D-05-0.689D-04-0.165D-03 Coeff-Com: 0.705D-05 0.745D-03 0.743D-03-0.230D-03-0.258D-02-0.262D-02 Coeff-Com: 0.509D-02 0.185D-01 0.946D-02-0.548D-01-0.408D-01 0.599D-02 Coeff-Com: 0.368D+00 0.693D+00 Coeff: 0.664D-07 0.110D-05 0.232D-05-0.845D-05-0.689D-04-0.165D-03 Coeff: 0.705D-05 0.745D-03 0.743D-03-0.230D-03-0.258D-02-0.262D-02 Coeff: 0.509D-02 0.185D-01 0.946D-02-0.548D-01-0.408D-01 0.599D-02 Coeff: 0.368D+00 0.693D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=1.29D-06 DE= 1.00D-11 OVMax= 1.06D-05 Cycle 25 Pass 1 IDiag 1: E= -1268.85458233168 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.69D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.85458233168 IErMin=20 ErrMin= 9.69D-09 ErrMax= 9.69D-09 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-06 0.100D-05-0.202D-05-0.216D-04-0.521D-04 0.834D-05 Coeff-Com: 0.211D-03 0.215D-03-0.389D-04-0.673D-03-0.125D-02 0.107D-02 Coeff-Com: 0.691D-02 0.521D-02-0.176D-01-0.244D-01-0.292D-01 0.154D+00 Coeff-Com: 0.360D+00 0.546D+00 Coeff: 0.504D-06 0.100D-05-0.202D-05-0.216D-04-0.521D-04 0.834D-05 Coeff: 0.211D-03 0.215D-03-0.389D-04-0.673D-03-0.125D-02 0.107D-02 Coeff: 0.691D-02 0.521D-02-0.176D-01-0.244D-01-0.292D-01 0.154D+00 Coeff: 0.360D+00 0.546D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=6.82D-08 DE=-7.28D-12 OVMax= 1.84D-07 SCF Done: E(UB+HF-LYP) = -1268.85458233 A.U. after 25 cycles Convg = 0.2055D-08 -V/T = 3.0313 S**2 = 0.7572 KE= 6.246621164190D+02 PE=-6.636886228010D+03 EE= 2.809730527241D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Leave Link 502 at Wed Jul 16 14:19:30 2008, MaxMem= 1009254400 cpu: 1589.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19572. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:19:54 2008, MaxMem= 1009254400 cpu: 51.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:20:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:21:31 2008, MaxMem= 1009254400 cpu: 299.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.22613451D-01-3.90410681D-03 2.10739282D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000184435 -0.000189356 -0.001048336 2 47 -0.000593270 0.000484596 0.000642969 3 47 0.000467354 -0.000200211 0.001248743 4 47 0.001076391 0.000355230 -0.001183706 5 47 0.000421446 -0.000308876 0.002171922 6 47 0.000047860 0.000141356 -0.001745652 7 47 -0.000981785 0.000478920 0.000011993 8 7 -0.000610757 -0.000526391 -0.000275502 9 6 -0.000221779 0.000052245 0.000847360 10 6 0.000191251 0.000278145 -0.000159821 11 6 -0.000062219 0.000005110 -0.000301260 12 6 -0.000183133 -0.000006732 0.000225611 13 6 0.000535660 -0.000174678 -0.000073027 14 1 0.000115464 -0.000016592 0.000028043 15 1 0.000063195 -0.000146685 -0.000477879 16 1 0.000031187 -0.000111390 0.000179079 17 1 0.000046607 -0.000021392 0.000055228 18 1 -0.000159037 -0.000093299 -0.000145767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171922 RMS 0.000584335 Leave Link 716 at Wed Jul 16 14:21:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001300869 RMS 0.000309550 Search for a local minimum. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.78D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00201 0.00653 0.00867 0.01133 Eigenvalues --- 0.01590 0.01896 0.02013 0.02026 0.02144 Eigenvalues --- 0.02230 0.02417 0.02510 0.02833 0.03218 Eigenvalues --- 0.04052 0.05536 0.07015 0.07443 0.08004 Eigenvalues --- 0.08576 0.09690 0.12148 0.12867 0.13237 Eigenvalues --- 0.14092 0.15372 0.15453 0.16001 0.16040 Eigenvalues --- 0.16232 0.17017 0.17812 0.19677 0.21756 Eigenvalues --- 0.22107 0.24204 0.34982 0.35104 0.35272 Eigenvalues --- 0.35381 0.37070 0.39912 0.43153 0.45376 Eigenvalues --- 0.46378 0.48540 0.523601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.31354127D-04. Quartic linear search produced a step of 0.17117. Iteration 1 RMS(Cart)= 0.01831003 RMS(Int)= 0.00038619 Iteration 2 RMS(Cart)= 0.00025090 RMS(Int)= 0.00025350 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38051 0.00035 -0.00313 0.00202 -0.00137 5.37914 R2 5.15399 0.00077 0.00142 0.01118 0.01283 5.16682 R3 5.24117 0.00053 0.00394 0.01028 0.01470 5.25588 R4 6.90673 0.00000 0.03808 0.03566 0.07377 6.98050 R5 5.44367 -0.00021 -0.00785 -0.00630 -0.01441 5.42926 R6 5.67535 0.00021 0.00203 -0.00701 -0.00533 5.67003 R7 5.35814 0.00084 -0.00035 0.00370 0.00330 5.36144 R8 5.56111 -0.00126 -0.00281 -0.01870 -0.02181 5.53930 R9 5.60664 0.00053 -0.00181 -0.00090 -0.00343 5.60321 R10 4.55654 -0.00077 0.00535 0.00218 0.00752 4.56406 R11 5.46890 -0.00058 -0.00031 -0.01087 -0.01079 5.45811 R12 5.21922 0.00091 -0.00147 0.00160 0.00030 5.21952 R13 5.12926 0.00130 -0.00443 0.00194 -0.00219 5.12707 R14 5.43177 -0.00017 -0.00112 -0.00440 -0.00518 5.42659 R15 2.56913 -0.00029 0.00029 0.00039 0.00074 2.56987 R16 2.56747 -0.00029 -0.00045 -0.00125 -0.00171 2.56576 R17 2.65551 0.00014 -0.00020 -0.00041 -0.00062 2.65488 R18 2.04960 0.00046 -0.00032 -0.00052 -0.00075 2.04885 R19 2.66064 -0.00007 0.00017 0.00044 0.00063 2.66127 R20 2.05204 -0.00021 0.00014 0.00026 0.00039 2.05243 R21 2.65956 0.00022 -0.00028 -0.00064 -0.00090 2.65866 R22 2.05362 -0.00002 0.00002 0.00006 0.00008 2.05370 R23 2.65674 -0.00001 0.00035 0.00099 0.00134 2.65808 R24 2.05137 0.00003 -0.00002 0.00001 -0.00001 2.05137 R25 2.05131 -0.00009 0.00006 -0.00002 0.00004 2.05134 A1 1.01241 0.00008 -0.00494 -0.00429 -0.00938 1.00303 A2 2.19110 -0.00014 -0.00077 -0.00369 -0.00507 2.18603 A3 1.41658 -0.00001 -0.00513 -0.00569 -0.01090 1.40568 A4 1.32333 -0.00016 -0.00696 -0.00532 -0.01226 1.31107 A5 1.97198 0.00017 0.00188 0.00592 0.00787 1.97985 A6 1.86748 0.00005 -0.00506 -0.00681 -0.01268 1.85480 A7 1.98400 -0.00017 0.00896 0.00680 0.01595 1.99995 A8 1.87437 0.00000 -0.00235 -0.00683 -0.00939 1.86498 A9 1.98148 0.00019 0.00359 0.00538 0.00904 1.99052 A10 1.89920 -0.00003 0.00398 0.00812 0.01205 1.91125 A11 1.95630 0.00042 -0.00112 0.00285 0.00190 1.95820 A12 1.79070 -0.00030 -0.00578 -0.01185 -0.01752 1.77318 A13 1.95122 0.00048 0.00267 0.00816 0.01043 1.96165 A14 1.98512 -0.00033 -0.00497 -0.00653 -0.01103 1.97409 A15 1.89373 -0.00017 0.00151 0.00353 0.00539 1.89913 A16 1.77351 -0.00034 -0.00270 -0.00794 -0.01060 1.76291 A17 2.10158 0.00032 0.00150 0.00521 0.00635 2.10793 A18 1.90328 0.00008 -0.00413 -0.00526 -0.00980 1.89347 A19 2.24254 -0.00069 0.00052 -0.00690 -0.00657 2.23598 A20 2.06928 0.00061 0.00409 0.01096 0.01424 2.08352 A21 1.93717 -0.00030 -0.00789 -0.01339 -0.02224 1.91493 A22 2.08676 0.00045 -0.00177 0.00040 -0.00154 2.08522 A23 2.12057 -0.00049 0.00131 -0.00070 0.00069 2.12126 A24 2.07409 0.00005 0.00036 0.00096 0.00135 2.07544 A25 2.13469 0.00003 -0.00025 -0.00070 -0.00096 2.13374 A26 2.02782 0.00000 -0.00029 -0.00012 -0.00046 2.02736 A27 2.12066 -0.00003 0.00053 0.00082 0.00141 2.12207 A28 2.07409 -0.00003 -0.00001 -0.00002 -0.00004 2.07405 A29 2.09162 -0.00003 0.00027 0.00079 0.00107 2.09269 A30 2.11747 0.00006 -0.00026 -0.00078 -0.00103 2.11644 A31 2.07465 -0.00005 0.00013 0.00046 0.00061 2.07526 A32 2.10399 0.00005 -0.00029 -0.00068 -0.00098 2.10301 A33 2.10454 0.00000 0.00015 0.00022 0.00037 2.10491 A34 2.07464 -0.00011 -0.00003 -0.00042 -0.00043 2.07420 A35 2.11734 0.00010 0.00003 0.00031 0.00033 2.11767 A36 2.09120 0.00001 0.00000 0.00011 0.00011 2.09131 A37 2.13420 0.00012 -0.00021 -0.00029 -0.00052 2.13368 A38 2.03063 -0.00021 0.00037 0.00090 0.00128 2.03191 A39 2.11835 0.00010 -0.00016 -0.00061 -0.00076 2.11759 A40 2.31145 -0.00036 -0.00214 -0.00280 -0.00510 2.30634 A41 4.01003 0.00008 -0.00389 -0.00075 -0.00482 4.00521 A42 3.12588 0.00010 -0.00062 0.00054 -0.00045 3.12543 A43 3.14411 -0.00004 0.00408 0.00472 0.00888 3.15299 A44 3.16148 -0.00019 0.00392 0.00206 0.00553 3.16700 D1 -2.02200 0.00045 0.00276 0.01646 0.01883 -2.00318 D2 2.09986 -0.00022 0.00659 0.01385 0.02042 2.12028 D3 0.00965 0.00006 0.00266 0.00999 0.01279 0.02243 D4 0.23966 -0.00025 0.01004 -0.00687 0.00326 0.24292 D5 1.38176 -0.00041 -0.00301 -0.01697 -0.01983 1.36192 D6 -0.21312 -0.00037 -0.01323 -0.03022 -0.04357 -0.25669 D7 -0.45072 -0.00006 -0.02234 -0.02292 -0.04451 -0.49522 D8 -1.63692 0.00002 -0.01000 -0.01266 -0.02189 -1.65880 D9 -0.05952 -0.00008 -0.00589 -0.01132 -0.01715 -0.07667 D10 -1.15267 0.00011 -0.00645 -0.01085 -0.01737 -1.17004 D11 1.12048 0.00003 -0.00257 -0.01011 -0.01255 1.10793 D12 0.01337 -0.00010 -0.00343 -0.02010 -0.02383 -0.01046 D13 3.09047 0.00002 -0.00553 -0.00813 -0.01399 3.07648 D14 1.08222 0.00003 0.00053 -0.01348 -0.01276 1.06946 D15 -2.12386 0.00015 -0.00156 -0.00151 -0.00292 -2.12679 D16 2.14858 -0.00018 0.00001 -0.01703 -0.01732 2.13126 D17 -1.05751 -0.00006 -0.00209 -0.00506 -0.00748 -1.06499 D18 -3.11251 -0.00019 -0.00281 -0.02065 -0.02338 -3.13589 D19 -0.03540 -0.00008 -0.00491 -0.00868 -0.01354 -0.04895 D20 -2.06189 0.00007 -0.00355 -0.01820 -0.02164 -2.08353 D21 1.01521 0.00019 -0.00564 -0.00623 -0.01180 1.00341 D22 -1.01290 0.00001 -0.00391 -0.01908 -0.02284 -1.03574 D23 2.06420 0.00012 -0.00601 -0.00711 -0.01301 2.05120 D24 0.18612 0.00047 0.00405 0.02753 0.03153 0.21765 D25 -0.40812 -0.00008 -0.00282 -0.01513 -0.01801 -0.42613 D26 0.19856 -0.00028 -0.01081 -0.01641 -0.02766 0.17090 D27 0.23701 0.00032 0.02202 0.03428 0.05620 0.29320 D28 3.07666 0.00015 -0.00196 0.01117 0.00914 3.08581 D29 -0.05931 0.00002 -0.00108 0.01107 0.00984 -0.04947 D30 -0.00216 0.00006 0.00006 -0.00042 -0.00041 -0.00257 D31 -3.13813 -0.00008 0.00093 -0.00052 0.00029 -3.13785 D32 -3.07698 -0.00011 0.00161 -0.01111 -0.00942 -3.08640 D33 0.06655 -0.00018 0.00167 -0.01176 -0.01005 0.05650 D34 0.00058 0.00003 -0.00053 0.00076 0.00026 0.00084 D35 -3.13908 -0.00004 -0.00048 0.00010 -0.00037 -3.13945 D36 0.00102 -0.00008 0.00026 -0.00003 0.00026 0.00128 D37 -3.13851 -0.00009 0.00070 0.00107 0.00176 -3.13675 D38 3.13670 0.00007 -0.00066 0.00007 -0.00049 3.13621 D39 -0.00283 0.00005 -0.00022 0.00117 0.00102 -0.00181 D40 0.08340 0.00003 0.00514 0.00116 0.00615 0.08956 D41 -3.05262 -0.00010 0.00600 0.00106 0.00686 -3.04576 D42 0.00168 0.00002 -0.00010 0.00015 0.00005 0.00173 D43 -3.13762 -0.00003 0.00033 -0.00062 -0.00030 -3.13792 D44 3.14118 0.00003 -0.00055 -0.00096 -0.00147 3.13971 D45 0.00188 -0.00002 -0.00012 -0.00173 -0.00182 0.00006 D46 -0.00315 0.00006 -0.00034 0.00017 -0.00020 -0.00335 D47 -3.14107 -0.00002 0.00024 -0.00122 -0.00099 3.14113 D48 3.13614 0.00011 -0.00077 0.00093 0.00016 3.13630 D49 -0.00177 0.00002 -0.00019 -0.00046 -0.00064 -0.00241 D50 0.00208 -0.00009 0.00068 -0.00064 0.00004 0.00213 D51 -3.14154 -0.00001 0.00062 0.00005 0.00070 -3.14083 D52 3.14006 0.00000 0.00011 0.00073 0.00082 3.14088 D53 -0.00357 0.00007 0.00005 0.00142 0.00148 -0.00208 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.088195 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-9.965509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:21:52 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.113485 -1.309815 0.238690 2 47 0 0.094506 0.138521 2.680355 3 47 0 2.330504 -1.188778 1.458492 4 47 0 2.551406 -0.538587 4.263980 5 47 0 0.036111 -0.679456 5.396404 6 47 0 -2.369424 -0.407234 4.171513 7 47 0 -2.489162 -0.330971 1.303398 8 7 0 0.331182 2.527374 2.414776 9 6 0 0.367024 3.061339 1.164586 10 6 0 0.436739 4.446870 0.942786 11 6 0 0.472202 5.311610 2.053747 12 6 0 0.438764 4.758841 3.347075 13 6 0 0.366905 3.360959 3.485907 14 1 0 0.522716 6.388084 1.913307 15 1 0 0.332566 2.355612 0.342231 16 1 0 0.458912 4.832259 -0.072396 17 1 0 0.464616 5.388520 4.230944 18 1 0 0.338298 2.891661 4.464325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.846518 0.000000 3 Ag 2.734163 2.873039 0.000000 4 Ag 4.888701 3.000450 2.888305 0.000000 5 Ag 5.198244 2.837150 4.585934 2.762053 0.000000 6 Ag 4.622878 2.931271 5.482756 4.923451 2.713128 7 Ag 2.781290 2.965092 4.897863 5.849400 4.821944 8 N 4.433633 2.415194 4.326840 4.212964 4.388728 9 C 4.493903 3.303738 4.690962 5.228502 5.657857 10 C 5.825627 4.658126 5.967648 6.352710 6.802532 11 C 6.890627 5.224571 6.786948 6.590374 6.874330 12 C 6.840732 4.680853 6.520705 5.776393 5.825543 13 C 5.708881 3.332750 5.354085 4.536948 4.481560 14 H 7.903591 6.311003 7.802806 7.590785 7.894230 15 H 3.693919 3.230942 4.219063 5.355348 5.902896 16 H 6.176527 5.453586 6.488402 7.213090 7.775959 17 H 7.819206 5.486693 7.377593 6.283819 6.193727 18 H 5.975994 3.289645 5.445539 4.087124 3.703102 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.871626 0.000000 8 N 4.357903 4.166490 0.000000 9 C 5.344226 4.436760 1.359919 0.000000 10 C 6.470050 5.614152 2.421232 1.404903 0.000000 11 C 6.727923 6.416496 2.811086 2.421857 1.408285 12 C 5.937503 6.217358 2.420785 2.765848 2.424445 13 C 4.707104 5.152748 1.357741 2.340578 2.766142 14 H 7.722714 7.388443 3.897851 3.413510 2.172007 15 H 5.440355 4.012943 2.079650 1.084207 2.178274 16 H 7.311807 6.102695 3.393352 2.162111 1.086099 17 H 6.451827 7.071627 3.391523 3.850694 3.420448 18 H 4.277873 5.326476 2.081684 3.304224 3.850923 11 12 13 14 15 11 C 0.000000 12 C 1.406901 0.000000 13 C 2.422232 1.406596 0.000000 14 H 1.086771 2.171905 3.414796 0.000000 15 H 3.418583 3.849139 3.300696 4.331889 0.000000 16 H 2.179550 3.420319 3.851585 2.523426 2.514291 17 H 2.178568 1.085536 2.162321 2.524667 4.933361 18 H 3.418329 2.178234 1.085524 4.332053 4.156806 16 17 18 16 H 0.000000 17 H 4.339147 0.000000 18 H 4.935819 2.510922 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.345424 2.243324 -0.907868 2 47 0 -0.005283 0.013621 0.247603 3 47 0 1.356506 2.421276 -0.528979 4 47 0 2.961978 0.043423 -0.196443 5 47 0 1.433735 -2.149600 -0.892189 6 47 0 -1.269659 -2.378845 -0.879255 7 47 0 -2.880178 -0.035717 -0.476495 8 7 0 -0.134525 -0.098576 2.656726 9 6 0 -0.801875 0.871658 3.336923 10 6 0 -0.969629 0.829729 4.731144 11 6 0 -0.426472 -0.253753 5.448301 12 6 0 0.267023 -1.255561 4.744870 13 6 0 0.390471 -1.142414 3.348278 14 1 0 -0.543194 -0.315044 6.527045 15 1 0 -1.205650 1.682047 2.740484 16 1 0 -1.513561 1.623279 5.235157 17 1 0 0.701807 -2.107649 5.257996 18 1 0 0.916383 -1.892220 2.765552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1257156 0.1167850 0.1017257 Leave Link 202 at Wed Jul 16 14:22:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1934.5743694234 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:22:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19583. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 218262 NUsed= 226315 NTot= 226347 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:22:33 2008, MaxMem= 1009254400 cpu: 29.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:22:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7572 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9985.29074646973 Leave Link 401 at Wed Jul 16 14:23:05 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 226314 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118970. IEnd= 434592 IEndB= 434592 NGot=1009254400 MDV= 278350679 LenX= 278350679 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.85000028895 DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85000028895 IErMin= 1 ErrMin= 4.94D-03 ErrMax= 4.94D-03 EMaxC= 1.00D-01 BMatC= 9.31D-03 BMatP= 9.31D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.041 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.18D-04 MaxDP=1.25D-02 OVMax= 1.59D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85111271408 Delta-E= -0.001112425132 Rises=F Damp=T DIIS: error= 3.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85111271408 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 5.46D-03 BMatP= 9.31D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: -0.323D+01 0.423D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D+01 0.411D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=9.85D-03 DE=-1.11D-03 OVMax= 6.86D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85470145757 Delta-E= -0.003588743486 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85470145757 IErMin= 3 ErrMin= 5.14D-04 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 5.46D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.179D+01 0.233D+01 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+01 0.232D+01 0.458D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=1.21D-03 DE=-3.59D-03 OVMax= 3.22D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85472894494 Delta-E= -0.000027487366 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85472894494 IErMin= 4 ErrMin= 8.03D-05 ErrMax= 8.03D-05 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 9.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D+00 0.601D+00 0.191D+00 0.670D+00 Coeff: -0.462D+00 0.601D+00 0.191D+00 0.670D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=4.06D-04 DE=-2.75D-05 OVMax= 3.33D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85473051674 Delta-E= -0.000001571806 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85473051674 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-01 0.754D-01 0.691D-01 0.478D+00 0.436D+00 Coeff: -0.585D-01 0.754D-01 0.691D-01 0.478D+00 0.436D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=3.02D-04 DE=-1.57D-06 OVMax= 2.13D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85473173913 Delta-E= -0.000001222385 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85473173913 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-01-0.811D-01-0.955D-03 0.951D-01 0.174D+00 0.750D+00 Coeff: 0.621D-01-0.811D-01-0.955D-03 0.951D-01 0.174D+00 0.750D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=3.63D-04 DE=-1.22D-06 OVMax= 2.79D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85473244681 Delta-E= -0.000000707688 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85473244681 IErMin= 7 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-01-0.604D-01-0.201D-01-0.108D+00-0.651D-01 0.290D+00 Coeff-Com: 0.917D+00 Coeff: 0.465D-01-0.604D-01-0.201D-01-0.108D+00-0.651D-01 0.290D+00 Coeff: 0.917D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.04D-04 DE=-7.08D-07 OVMax= 3.25D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85473305828 Delta-E= -0.000000611463 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85473305828 IErMin= 8 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.137D-01-0.132D-01-0.152D+00-0.188D+00-0.392D+00 Coeff-Com: 0.807D+00 0.936D+00 Coeff: -0.103D-01 0.137D-01-0.132D-01-0.152D+00-0.188D+00-0.392D+00 Coeff: 0.807D+00 0.936D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=5.34D-04 DE=-6.11D-07 OVMax= 4.30D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85473356718 Delta-E= -0.000000508905 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85473356718 IErMin= 9 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.293D-01 0.186D-02-0.279D-01-0.728D-01-0.345D+00 Coeff-Com: 0.183D-01 0.537D+00 0.882D+00 Coeff: -0.224D-01 0.293D-01 0.186D-02-0.279D-01-0.728D-01-0.345D+00 Coeff: 0.183D-01 0.537D+00 0.882D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.03D-06 MaxDP=3.33D-04 DE=-5.09D-07 OVMax= 2.67D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85473370793 Delta-E= -0.000000140753 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85473370793 IErMin=10 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 6.18D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.153D-01 0.489D-02 0.246D-01 0.325D-02-0.121D+00 Coeff-Com: -0.227D+00 0.860D-01 0.591D+00 0.634D+00 Coeff: -0.118D-01 0.153D-01 0.489D-02 0.246D-01 0.325D-02-0.121D+00 Coeff: -0.227D+00 0.860D-01 0.591D+00 0.634D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.35D-04 DE=-1.41D-07 OVMax= 1.10D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85473372826 Delta-E= -0.000000020325 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85473372826 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 6.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.487D-03 0.167D-02 0.167D-01 0.188D-01 0.269D-01 Coeff-Com: -0.875D-01-0.825D-01 0.428D-01 0.236D+00 0.828D+00 Coeff: 0.350D-03-0.487D-03 0.167D-02 0.167D-01 0.188D-01 0.269D-01 Coeff: -0.875D-01-0.825D-01 0.428D-01 0.236D+00 0.828D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.96D-05 DE=-2.03D-08 OVMax= 2.28D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85473372963 Delta-E= -0.000000001371 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85473372963 IErMin=12 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.324D-02-0.218D-04 0.442D-02 0.100D-01 0.425D-01 Coeff-Com: -0.562D-02-0.649D-01-0.100D+00 0.605D-02 0.496D+00 0.613D+00 Coeff: 0.247D-02-0.324D-02-0.218D-04 0.442D-02 0.100D-01 0.425D-01 Coeff: -0.562D-02-0.649D-01-0.100D+00 0.605D-02 0.496D+00 0.613D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=7.64D-06 DE=-1.37D-09 OVMax= 6.39D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.85473372985 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85473372985 IErMin=13 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.175D-02-0.256D-03 0.160D-04 0.264D-02 0.191D-01 Coeff-Com: 0.877D-02-0.231D-01-0.634D-01-0.323D-01 0.158D+00 0.361D+00 Coeff-Com: 0.570D+00 Coeff: 0.134D-02-0.175D-02-0.256D-03 0.160D-04 0.264D-02 0.191D-01 Coeff: 0.877D-02-0.231D-01-0.634D-01-0.323D-01 0.158D+00 0.361D+00 Coeff: 0.570D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.08D-06 DE=-2.17D-10 OVMax= 2.85D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85473372989 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85473372989 IErMin=14 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.203D-03-0.127D-03-0.102D-02-0.935D-03 0.128D-03 Coeff-Com: 0.717D-02 0.218D-02-0.121D-01-0.181D-01-0.242D-01 0.504D-01 Coeff-Com: 0.290D+00 0.706D+00 Coeff: 0.157D-03-0.203D-03-0.127D-03-0.102D-02-0.935D-03 0.128D-03 Coeff: 0.717D-02 0.218D-02-0.121D-01-0.181D-01-0.242D-01 0.504D-01 Coeff: 0.290D+00 0.706D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.07D-06 DE=-4.23D-11 OVMax= 8.06D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.85473372989 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.85473372989 IErMin=15 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 5.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.218D-03-0.360D-04-0.702D-03-0.116D-02-0.367D-02 Coeff-Com: 0.297D-02 0.606D-02 0.481D-02-0.559D-02-0.495D-01-0.349D-01 Coeff-Com: 0.858D-01 0.450D+00 0.545D+00 Coeff: -0.166D-03 0.218D-03-0.360D-04-0.702D-03-0.116D-02-0.367D-02 Coeff: 0.297D-02 0.606D-02 0.481D-02-0.559D-02-0.495D-01-0.349D-01 Coeff: 0.858D-01 0.450D+00 0.545D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.33D-07 DE= 0.00D+00 OVMax= 2.13D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.85473372987 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1268.85473372989 IErMin=16 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.102D-03 0.139D-04-0.140D-04-0.149D-03-0.110D-02 Coeff-Com: -0.312D-03 0.143D-02 0.313D-02 0.160D-02-0.944D-02-0.198D-01 Coeff-Com: -0.323D-01 0.412D-02 0.192D+00 0.860D+00 Coeff: -0.781D-04 0.102D-03 0.139D-04-0.140D-04-0.149D-03-0.110D-02 Coeff: -0.312D-03 0.143D-02 0.313D-02 0.160D-02-0.944D-02-0.198D-01 Coeff: -0.323D-01 0.412D-02 0.192D+00 0.860D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=1.61D-07 DE= 1.68D-11 OVMax= 1.07D-06 SCF Done: E(UB+HF-LYP) = -1268.85473373 A.U. after 16 cycles Convg = 0.4771D-08 -V/T = 3.0313 S**2 = 0.7572 KE= 6.246619691169D+02 PE=-6.638760221008D+03 EE= 2.810669148737D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Leave Link 502 at Wed Jul 16 14:27:47 2008, MaxMem= 1009254400 cpu: 1077.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19583. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:28:10 2008, MaxMem= 1009254400 cpu: 50.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:28:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:29:47 2008, MaxMem= 1009254400 cpu: 298.1 (Enter /share/apps//g03/l716.exe) Dipole =-1.71893556D-01-7.17800343D-02 2.09593063D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000134586 -0.000031119 -0.000660019 2 47 -0.000661628 0.000874690 0.000761879 3 47 0.000052242 -0.000277066 0.001017209 4 47 0.001481402 0.000340219 -0.001220326 5 47 0.000252320 -0.000387963 0.002299458 6 47 -0.000128754 0.000085337 -0.001790795 7 47 -0.000961182 0.000395671 -0.000073094 8 7 -0.000457256 -0.001325078 -0.000960510 9 6 -0.000306594 0.000161733 0.001442031 10 6 0.000081205 0.000544195 -0.000270504 11 6 0.000002174 0.000122200 -0.000615142 12 6 -0.000172409 -0.000476596 0.000427783 13 6 0.000487437 0.000673226 0.000158624 14 1 0.000104152 -0.000025326 0.000084154 15 1 0.000096901 -0.000257088 -0.000737357 16 1 0.000096622 -0.000240169 0.000279635 17 1 -0.000001433 -0.000012763 0.000055845 18 1 -0.000099787 -0.000164103 -0.000198870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299458 RMS 0.000678299 Leave Link 716 at Wed Jul 16 14:29:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001351543 RMS 0.000329872 Search for a local minimum. Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 1.52D+00 RLast= 1.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00187 0.00492 0.00791 0.01096 Eigenvalues --- 0.01435 0.01899 0.01996 0.02026 0.02142 Eigenvalues --- 0.02229 0.02407 0.02465 0.02990 0.03107 Eigenvalues --- 0.03872 0.05360 0.06342 0.07162 0.08018 Eigenvalues --- 0.08097 0.09697 0.11433 0.12886 0.13565 Eigenvalues --- 0.13753 0.15302 0.15461 0.16001 0.16067 Eigenvalues --- 0.16163 0.16803 0.17661 0.19429 0.21761 Eigenvalues --- 0.22118 0.25030 0.34985 0.35109 0.35277 Eigenvalues --- 0.35384 0.37262 0.39939 0.43084 0.45462 Eigenvalues --- 0.46427 0.50011 0.542961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.86704413D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04560073 RMS(Int)= 0.00193624 Iteration 2 RMS(Cart)= 0.00135169 RMS(Int)= 0.00086454 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00086453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.37914 0.00025 -0.00273 0.01421 0.01052 5.38965 R2 5.16682 0.00036 0.02566 0.02011 0.04675 5.21357 R3 5.25588 0.00044 0.02941 0.00712 0.03795 5.29383 R4 6.98050 0.00000 0.14753 -0.06827 0.07952 7.06002 R5 5.42926 -0.00021 -0.02883 0.00981 -0.02046 5.40880 R6 5.67003 0.00039 -0.01065 -0.02054 -0.03275 5.63728 R7 5.36144 0.00087 0.00659 0.00776 0.01407 5.37551 R8 5.53930 -0.00115 -0.04361 -0.03262 -0.07768 5.46162 R9 5.60321 0.00061 -0.00685 0.01266 0.00374 5.60695 R10 4.56406 -0.00097 0.01503 -0.02438 -0.00956 4.55449 R11 5.45811 -0.00056 -0.02158 -0.02525 -0.04519 5.41291 R12 5.21952 0.00115 0.00061 0.01208 0.01362 5.23315 R13 5.12707 0.00135 -0.00439 0.02183 0.01870 5.14577 R14 5.42659 -0.00020 -0.01036 -0.00866 -0.01761 5.40898 R15 2.56987 -0.00052 0.00149 -0.00051 0.00115 2.57103 R16 2.56576 0.00015 -0.00342 -0.00081 -0.00425 2.56151 R17 2.65488 0.00029 -0.00125 0.00012 -0.00115 2.65373 R18 2.04885 0.00068 -0.00150 0.00127 0.00020 2.04905 R19 2.66127 -0.00013 0.00126 0.00055 0.00182 2.66310 R20 2.05243 -0.00035 0.00079 -0.00067 0.00012 2.05255 R21 2.65866 0.00042 -0.00181 -0.00009 -0.00187 2.65679 R22 2.05370 -0.00003 0.00016 0.00002 0.00018 2.05388 R23 2.65808 -0.00036 0.00268 0.00014 0.00284 2.66092 R24 2.05137 0.00004 -0.00001 0.00003 0.00002 2.05139 R25 2.05134 -0.00010 0.00007 -0.00025 -0.00017 2.05117 A1 1.00303 0.00012 -0.01876 0.00915 -0.01010 0.99293 A2 2.18603 -0.00005 -0.01014 -0.00286 -0.01413 2.17190 A3 1.40568 0.00005 -0.02180 0.01291 -0.00938 1.39630 A4 1.31107 -0.00009 -0.02452 0.00584 -0.01877 1.29231 A5 1.97985 0.00008 0.01573 0.00610 0.02107 2.00091 A6 1.85480 -0.00002 -0.02535 0.00424 -0.02301 1.83180 A7 1.99995 -0.00023 0.03190 -0.01822 0.01413 2.01408 A8 1.86498 -0.00004 -0.01878 -0.00592 -0.02579 1.83919 A9 1.99052 0.00009 0.01808 -0.00052 0.01839 2.00890 A10 1.91125 -0.00003 0.02410 0.00004 0.02399 1.93524 A11 1.95820 0.00043 0.00379 0.01172 0.01620 1.97440 A12 1.77318 -0.00022 -0.03505 -0.00692 -0.04080 1.73238 A13 1.96165 0.00042 0.02086 0.00792 0.02720 1.98886 A14 1.97409 -0.00014 -0.02205 0.00454 -0.01549 1.95860 A15 1.89913 -0.00003 0.01079 0.00303 0.01490 1.91403 A16 1.76291 -0.00032 -0.02119 -0.00568 -0.02666 1.73625 A17 2.10793 0.00036 0.01270 0.00674 0.01668 2.12461 A18 1.89347 -0.00002 -0.01961 0.00197 -0.02002 1.87346 A19 2.23598 -0.00067 -0.01313 -0.01676 -0.03064 2.20534 A20 2.08352 0.00058 0.02848 0.01129 0.03675 2.12027 A21 1.91493 -0.00033 -0.04448 0.00006 -0.04662 1.86831 A22 2.08522 0.00067 -0.00308 0.00852 0.00428 2.08950 A23 2.12126 -0.00049 0.00138 -0.00769 -0.00623 2.11503 A24 2.07544 -0.00017 0.00269 0.00053 0.00321 2.07865 A25 2.13374 0.00017 -0.00191 -0.00066 -0.00256 2.13118 A26 2.02736 -0.00007 -0.00091 0.00046 -0.00063 2.02674 A27 2.12207 -0.00010 0.00282 0.00024 0.00320 2.12527 A28 2.07405 -0.00003 -0.00009 0.00020 0.00008 2.07413 A29 2.09269 -0.00011 0.00214 0.00023 0.00238 2.09507 A30 2.11644 0.00013 -0.00206 -0.00043 -0.00247 2.11397 A31 2.07526 -0.00013 0.00122 0.00016 0.00140 2.07666 A32 2.10301 0.00015 -0.00195 -0.00010 -0.00207 2.10095 A33 2.10491 -0.00002 0.00073 -0.00005 0.00067 2.10557 A34 2.07420 -0.00007 -0.00087 -0.00075 -0.00159 2.07261 A35 2.11767 0.00008 0.00066 0.00077 0.00142 2.11909 A36 2.09131 -0.00001 0.00021 -0.00002 0.00017 2.09148 A37 2.13368 0.00023 -0.00105 0.00053 -0.00054 2.13314 A38 2.03191 -0.00036 0.00256 0.00005 0.00262 2.03453 A39 2.11759 0.00013 -0.00152 -0.00057 -0.00208 2.11551 A40 2.30634 -0.00049 -0.01020 0.00180 -0.00866 2.29769 A41 4.00521 0.00004 -0.00963 0.01218 0.00263 4.00785 A42 3.12543 0.00012 -0.00090 0.00535 0.00368 3.12911 A43 3.15299 -0.00016 0.01776 -0.00494 0.01309 3.16607 A44 3.16700 -0.00029 0.01105 -0.00976 0.00010 3.16711 D1 -2.00318 0.00044 0.03765 0.01612 0.05263 -1.95055 D2 2.12028 -0.00014 0.04083 -0.00563 0.03534 2.15562 D3 0.02243 0.00005 0.02557 -0.00139 0.02440 0.04683 D4 0.24292 -0.00031 0.00652 -0.04868 -0.04214 0.20078 D5 1.36192 -0.00036 -0.03966 -0.02820 -0.06763 1.29430 D6 -0.25669 -0.00040 -0.08713 -0.01532 -0.10196 -0.35865 D7 -0.49522 -0.00003 -0.08902 0.02947 -0.05721 -0.55243 D8 -1.65880 -0.00004 -0.04378 0.00504 -0.03646 -1.69527 D9 -0.07667 -0.00006 -0.03430 0.01880 -0.01520 -0.09187 D10 -1.17004 0.00009 -0.03474 0.02768 -0.00683 -1.17688 D11 1.10793 0.00005 -0.02511 0.01551 -0.00947 1.09846 D12 -0.01046 -0.00005 -0.04766 -0.00894 -0.05720 -0.06765 D13 3.07648 0.00003 -0.02799 0.02041 -0.00830 3.06819 D14 1.06946 -0.00002 -0.02552 -0.00976 -0.03456 1.03490 D15 -2.12679 0.00007 -0.00585 0.01959 0.01434 -2.11245 D16 2.13126 -0.00023 -0.03464 -0.01594 -0.05164 2.07962 D17 -1.06499 -0.00015 -0.01496 0.01341 -0.00274 -1.06772 D18 -3.13589 -0.00018 -0.04676 -0.01429 -0.06088 3.08642 D19 -0.04895 -0.00009 -0.02709 0.01506 -0.01198 -0.06093 D20 -2.08353 0.00014 -0.04328 -0.00482 -0.04765 -2.13118 D21 1.00341 0.00023 -0.02360 0.02453 0.00125 1.00466 D22 -1.03574 0.00006 -0.04569 -0.00619 -0.05174 -1.08748 D23 2.05120 0.00015 -0.02601 0.02316 -0.00284 2.04836 D24 0.21765 0.00052 0.06306 0.04378 0.10665 0.32430 D25 -0.42613 -0.00010 -0.03602 -0.02465 -0.06030 -0.48643 D26 0.17090 -0.00027 -0.05532 0.00929 -0.04732 0.12358 D27 0.29320 0.00030 0.11239 -0.00818 0.10408 0.39728 D28 3.08581 0.00013 0.01829 0.03061 0.04888 3.13468 D29 -0.04947 -0.00002 0.01969 0.02387 0.04332 -0.00615 D30 -0.00257 0.00006 -0.00083 0.00230 0.00130 -0.00128 D31 -3.13785 -0.00010 0.00057 -0.00443 -0.00426 3.14108 D32 -3.08640 -0.00008 -0.01884 -0.02985 -0.04841 -3.13481 D33 0.05650 -0.00014 -0.02010 -0.03174 -0.05167 0.00483 D34 0.00084 0.00003 0.00052 -0.00041 0.00023 0.00107 D35 -3.13945 -0.00003 -0.00074 -0.00231 -0.00304 3.14070 D36 0.00128 -0.00008 0.00052 -0.00146 -0.00085 0.00043 D37 -3.13675 -0.00013 0.00353 -0.00392 -0.00040 -3.13715 D38 3.13621 0.00008 -0.00097 0.00563 0.00501 3.14122 D39 -0.00181 0.00003 0.00204 0.00318 0.00545 0.00363 D40 0.08956 0.00004 0.01231 -0.02948 -0.01736 0.07220 D41 -3.04576 -0.00011 0.01372 -0.03616 -0.02287 -3.06863 D42 0.00173 0.00001 0.00011 -0.00124 -0.00111 0.00062 D43 -3.13792 -0.00003 -0.00060 -0.00219 -0.00283 -3.14075 D44 3.13971 0.00006 -0.00294 0.00125 -0.00155 3.13816 D45 0.00006 0.00002 -0.00365 0.00031 -0.00327 -0.00321 D46 -0.00335 0.00007 -0.00040 0.00300 0.00253 -0.00082 D47 3.14113 0.00000 -0.00198 0.00065 -0.00136 3.13977 D48 3.13630 0.00011 0.00031 0.00395 0.00425 3.14055 D49 -0.00241 0.00004 -0.00127 0.00159 0.00036 -0.00205 D50 0.00213 -0.00010 0.00009 -0.00224 -0.00215 -0.00002 D51 -3.14083 -0.00004 0.00141 -0.00025 0.00127 -3.13957 D52 3.14088 -0.00002 0.00165 0.00008 0.00168 -3.14062 D53 -0.00208 0.00004 0.00297 0.00207 0.00510 0.00302 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.281146 0.001800 NO RMS Displacement 0.045353 0.001200 NO Predicted change in Energy=-3.693604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:30:09 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.154473 -1.347198 0.246537 2 47 0 0.081154 0.135993 2.671201 3 47 0 2.308028 -1.214000 1.483425 4 47 0 2.580138 -0.389810 4.213150 5 47 0 0.094102 -0.648927 5.405331 6 47 0 -2.320192 -0.478254 4.157570 7 47 0 -2.520277 -0.287660 1.308634 8 7 0 0.283389 2.523083 2.407297 9 6 0 0.358626 3.059738 1.159346 10 6 0 0.469092 4.443536 0.947348 11 6 0 0.503436 5.301778 2.064588 12 6 0 0.426867 4.745566 3.353526 13 6 0 0.317336 3.347680 3.482585 14 1 0 0.587661 6.376900 1.929345 15 1 0 0.327659 2.356515 0.334574 16 1 0 0.522676 4.836096 -0.063974 17 1 0 0.451496 5.369588 4.241446 18 1 0 0.253664 2.876186 4.458189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.852082 0.000000 3 Ag 2.758903 2.862212 0.000000 4 Ag 4.912098 2.983118 2.864390 0.000000 5 Ag 5.211769 2.844597 4.538956 2.769262 0.000000 6 Ag 4.554293 2.890165 5.395627 4.901443 2.723023 7 Ag 2.801375 2.967072 4.919470 5.870340 4.873236 8 N 4.454176 2.410134 4.349539 4.125665 4.368717 9 C 4.529634 3.303178 4.708507 5.114706 5.643808 10 C 5.866223 4.655867 5.973004 6.203485 6.778452 11 C 6.924380 5.218394 6.785990 6.428311 6.836593 12 C 6.863900 4.672607 6.523226 5.634503 5.781107 13 C 5.721581 3.321003 5.363620 4.429767 4.440681 14 H 7.940045 6.305222 7.796171 7.414452 7.854192 15 H 3.735999 3.232849 4.241497 5.259213 5.899136 16 H 6.228007 5.455923 6.495043 7.059535 7.757735 17 H 7.838476 5.476617 7.375433 6.140243 6.140429 18 H 5.978425 3.275934 5.458870 4.017370 3.653623 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.862307 0.000000 8 N 4.341672 4.119208 0.000000 9 C 5.355634 4.417629 1.360530 0.000000 10 C 6.504587 5.608125 2.419520 1.404294 0.000000 11 C 6.764778 6.399697 2.808383 2.422225 1.409250 12 C 5.956603 6.180664 2.419787 2.767869 2.425427 13 C 4.695735 5.098412 1.355491 2.341379 2.766109 14 H 7.772628 7.379764 3.895244 3.413052 2.171699 15 H 5.446314 4.006394 2.079876 1.084311 2.179714 16 H 7.358373 6.115267 3.393297 2.163070 1.086161 17 H 6.471982 7.031164 3.390421 3.852710 3.421837 18 H 4.238794 5.255889 2.081280 3.305613 3.850844 11 12 13 14 15 11 C 0.000000 12 C 1.405914 0.000000 13 C 2.421538 1.408098 0.000000 14 H 1.086864 2.171496 3.414939 0.000000 15 H 3.420295 3.851166 3.300377 4.332943 0.000000 16 H 2.178993 3.420041 3.851704 2.520243 2.518967 17 H 2.178533 1.085547 2.163789 2.525674 4.935341 18 H 3.416900 2.178271 1.085433 4.331467 4.156890 16 17 18 16 H 0.000000 17 H 4.338931 0.000000 18 H 4.935947 2.510611 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.543099 2.185386 -0.766681 2 47 0 -0.003423 0.003337 0.234537 3 47 0 1.193926 2.473991 -0.574465 4 47 0 2.929159 0.215536 -0.269375 5 47 0 1.510640 -2.027893 -1.059082 6 47 0 -1.190765 -2.351656 -0.947531 7 47 0 -2.926965 -0.191128 -0.233015 8 7 0 0.030784 -0.222797 2.633795 9 6 0 -0.591761 0.706899 3.407839 10 6 0 -0.610104 0.620059 4.809326 11 6 0 0.038212 -0.465467 5.431664 12 6 0 0.682145 -1.424641 4.630459 13 6 0 0.655493 -1.266756 3.231494 14 1 0 0.038866 -0.557706 6.514606 15 1 0 -1.075364 1.521259 2.879942 16 1 0 -1.120962 1.379239 5.394488 17 1 0 1.194901 -2.275436 5.068226 18 1 0 1.137890 -1.984220 2.575214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1274049 0.1161490 0.1023625 Leave Link 202 at Wed Jul 16 14:30:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1938.1280433909 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:30:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19594. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 217658 NUsed= 225711 NTot= 225743 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:30:49 2008, MaxMem= 1009254400 cpu: 28.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:31:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7572 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9981.78644966120 Leave Link 401 at Wed Jul 16 14:31:21 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225710 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118366. IEnd= 433988 IEndB= 433988 NGot=1009254400 MDV= 278351283 LenX= 278351283 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.82985340712 DIIS: error= 1.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.82985340712 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.04D-02 MaxDP=1.89D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.40742742639 Delta-E= 1.422425980728 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.92D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.82985340712 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 1.92D-01 EMaxC= 1.00D+00 BMatC= 9.00D+00 BMatP= 4.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.420D-02 Coeff: 0.996D+00 0.420D-02 Gap= -0.056 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=3.17D-02 DE= 1.42D+00 OVMax= 9.93D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.85471574987 Delta-E= -1.447288323478 Rises=F Damp=F DIIS: error= 9.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85471574987 IErMin= 3 ErrMin= 9.61D-04 ErrMax= 9.61D-04 EMaxC= 1.00D+00 BMatC= 7.09D-04 BMatP= 4.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-01 0.342D-02 0.106D+01 Coeff: -0.647D-01 0.342D-02 0.106D+01 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=4.97D-03 DE=-1.45D+00 OVMax= 1.71D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.85495270785 Delta-E= -0.000236957980 Rises=F Damp=F DIIS: error= 9.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85495270785 IErMin= 3 ErrMin= 9.61D-04 ErrMax= 9.63D-04 EMaxC= 1.00D+00 BMatC= 5.23D-04 BMatP= 7.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.478D-03 0.539D+00 0.501D+00 Coeff: -0.401D-01 0.478D-03 0.539D+00 0.501D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=4.85D-03 DE=-2.37D-04 OVMax= 9.62D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85509128313 Delta-E= -0.000138575289 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85509128313 IErMin= 5 ErrMin= 3.27D-04 ErrMax= 3.27D-04 EMaxC= 1.00D+00 BMatC= 6.21D-05 BMatP= 5.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01-0.263D-03 0.178D+00 0.289D+00 0.548D+00 Coeff: -0.145D-01-0.263D-03 0.178D+00 0.289D+00 0.548D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=1.70D-03 DE=-1.39D-04 OVMax= 7.20D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85511316956 Delta-E= -0.000021886426 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85511316956 IErMin= 6 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D+00 BMatC= 1.37D-05 BMatP= 6.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02-0.178D-03 0.339D-01 0.115D+00 0.358D+00 0.497D+00 Coeff: -0.333D-02-0.178D-03 0.339D-01 0.115D+00 0.358D+00 0.497D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=9.04D-04 DE=-2.19D-05 OVMax= 5.60D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.85512103440 Delta-E= -0.000007864835 Rises=F Damp=F DIIS: error= 9.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85512103440 IErMin= 7 ErrMin= 9.68D-05 ErrMax= 9.68D-05 EMaxC= 1.00D+00 BMatC= 1.60D-06 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02 0.230D-04-0.196D-01 0.621D-02 0.851D-01 0.253D+00 Coeff-Com: 0.674D+00 Coeff: 0.119D-02 0.230D-04-0.196D-01 0.621D-02 0.851D-01 0.253D+00 Coeff: 0.674D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=8.03D-04 DE=-7.86D-06 OVMax= 6.38D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.85512520243 Delta-E= -0.000004168038 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85512520243 IErMin= 8 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D+00 BMatC= 4.02D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-03 0.573D-05-0.116D-01-0.144D-01-0.342D-01-0.258D-01 Coeff-Com: 0.163D+00 0.922D+00 Coeff: 0.924D-03 0.573D-05-0.116D-01-0.144D-01-0.342D-01-0.258D-01 Coeff: 0.163D+00 0.922D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=8.29D-04 DE=-4.17D-06 OVMax= 6.90D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.85512843798 Delta-E= -0.000003235546 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85512843798 IErMin= 9 ErrMin= 6.07D-05 ErrMax= 6.07D-05 EMaxC= 1.00D+00 BMatC= 3.09D-07 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03-0.188D-04 0.509D-02-0.134D-01-0.890D-01-0.209D+00 Coeff-Com: -0.364D+00 0.747D+00 0.923D+00 Coeff: -0.120D-03-0.188D-04 0.509D-02-0.134D-01-0.890D-01-0.209D+00 Coeff: -0.364D+00 0.747D+00 0.923D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.19D-03 DE=-3.24D-06 OVMax= 9.47D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85513140438 Delta-E= -0.000002966400 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85513140438 IErMin=10 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D+00 BMatC= 1.26D-07 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03-0.266D-05 0.905D-02 0.275D-03-0.343D-01-0.109D+00 Coeff-Com: -0.310D+00-0.895D-01 0.615D+00 0.920D+00 Coeff: -0.533D-03-0.266D-05 0.905D-02 0.275D-03-0.343D-01-0.109D+00 Coeff: -0.310D+00-0.895D-01 0.615D+00 0.920D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=9.49D-04 DE=-2.97D-06 OVMax= 7.62D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85513255274 Delta-E= -0.000001148362 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85513255274 IErMin=11 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D+00 BMatC= 5.08D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-03 0.902D-06 0.549D-02 0.559D-02 0.478D-02-0.187D-01 Coeff-Com: -0.121D+00-0.273D+00 0.137D+00 0.644D+00 0.616D+00 Coeff: -0.392D-03 0.902D-06 0.549D-02 0.559D-02 0.478D-02-0.187D-01 Coeff: -0.121D+00-0.273D+00 0.137D+00 0.644D+00 0.616D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=3.74D-04 DE=-1.15D-06 OVMax= 3.07D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85513271399 Delta-E= -0.000000161247 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85513271399 IErMin=12 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D+00 BMatC= 4.38D-09 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-04-0.359D-06 0.107D-02 0.251D-02 0.783D-02 0.844D-02 Coeff-Com: -0.532D-02-0.110D+00-0.325D-01 0.162D+00 0.265D+00 0.702D+00 Coeff: -0.950D-04-0.359D-06 0.107D-02 0.251D-02 0.783D-02 0.844D-02 Coeff: -0.532D-02-0.110D+00-0.325D-01 0.162D+00 0.265D+00 0.702D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=5.78D-05 DE=-1.61D-07 OVMax= 5.07D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85513272256 Delta-E= -0.000000008574 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85513272256 IErMin=13 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D+00 BMatC= 1.17D-09 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-04 0.976D-07-0.133D-02-0.753D-03 0.176D-02 0.972D-02 Coeff-Com: 0.372D-01 0.337D-01-0.566D-01-0.139D+00-0.683D-01 0.345D+00 Coeff-Com: 0.838D+00 Coeff: 0.853D-04 0.976D-07-0.133D-02-0.753D-03 0.176D-02 0.972D-02 Coeff: 0.372D-01 0.337D-01-0.566D-01-0.139D+00-0.683D-01 0.345D+00 Coeff: 0.838D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.54D-05 DE=-8.57D-09 OVMax= 2.95D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85513272477 Delta-E= -0.000000002211 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85513272477 IErMin=14 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D+00 BMatC= 1.26D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-04-0.528D-07-0.606D-03-0.482D-03 0.140D-03 0.339D-02 Coeff-Com: 0.152D-01 0.195D-01-0.203D-01-0.668D-01-0.455D-01 0.898D-01 Coeff-Com: 0.358D+00 0.648D+00 Coeff: 0.408D-04-0.528D-07-0.606D-03-0.482D-03 0.140D-03 0.339D-02 Coeff: 0.152D-01 0.195D-01-0.203D-01-0.668D-01-0.455D-01 0.898D-01 Coeff: 0.358D+00 0.648D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=6.85D-06 DE=-2.21D-09 OVMax= 5.95D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.85513272489 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85513272489 IErMin=15 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D+00 BMatC= 5.10D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-06-0.211D-07 0.318D-04-0.467D-04-0.391D-03-0.765D-03 Coeff-Com: -0.196D-02 0.148D-02 0.454D-02 0.254D-02-0.722D-02-0.501D-01 Coeff-Com: -0.405D-01 0.417D+00 0.675D+00 Coeff: -0.775D-06-0.211D-07 0.318D-04-0.467D-04-0.391D-03-0.765D-03 Coeff: -0.196D-02 0.148D-02 0.454D-02 0.254D-02-0.722D-02-0.501D-01 Coeff: -0.405D-01 0.417D+00 0.675D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=1.90D-06 DE=-1.13D-10 OVMax= 1.55D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.85513272495 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85513272495 IErMin=16 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D+00 BMatC= 4.16D-12 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-05 0.236D-07 0.497D-04 0.111D-04-0.170D-03-0.548D-03 Coeff-Com: -0.171D-02-0.177D-03 0.309D-02 0.488D-02-0.256D-03-0.277D-01 Coeff-Com: -0.448D-01 0.126D+00 0.294D+00 0.648D+00 Coeff: -0.278D-05 0.236D-07 0.497D-04 0.111D-04-0.170D-03-0.548D-03 Coeff: -0.171D-02-0.177D-03 0.309D-02 0.488D-02-0.256D-03-0.277D-01 Coeff: -0.448D-01 0.126D+00 0.294D+00 0.648D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=6.29D-07 DE=-5.91D-11 OVMax= 3.85D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.85513272493 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1268.85513272495 IErMin=17 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D+00 BMatC= 1.83D-12 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-06 0.988D-08 0.125D-04 0.130D-04 0.144D-04-0.549D-04 Coeff-Com: -0.261D-03-0.381D-03 0.356D-03 0.136D-02 0.154D-02-0.207D-02 Coeff-Com: -0.114D-01-0.468D-01-0.215D-01 0.410D+00 0.669D+00 Coeff: -0.883D-06 0.988D-08 0.125D-04 0.130D-04 0.144D-04-0.549D-04 Coeff: -0.261D-03-0.381D-03 0.356D-03 0.136D-02 0.154D-02-0.207D-02 Coeff: -0.114D-01-0.468D-01-0.215D-01 0.410D+00 0.669D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.43D-07 DE= 1.68D-11 OVMax= 2.28D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.85513272495 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85513272495 IErMin=18 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D+00 BMatC= 3.80D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-06-0.161D-07-0.382D-05 0.499D-05 0.460D-04 0.897D-04 Coeff-Com: 0.232D-03-0.187D-03-0.565D-03-0.399D-03 0.102D-02 0.590D-02 Coeff-Com: 0.529D-02-0.575D-01-0.858D-01 0.403D-01 0.352D+00 0.740D+00 Coeff: 0.100D-06-0.161D-07-0.382D-05 0.499D-05 0.460D-04 0.897D-04 Coeff: 0.232D-03-0.187D-03-0.565D-03-0.399D-03 0.102D-02 0.590D-02 Coeff: 0.529D-02-0.575D-01-0.858D-01 0.403D-01 0.352D+00 0.740D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=2.33D-07 DE=-1.91D-11 OVMax= 1.79D-06 SCF Done: E(UB+HF-LYP) = -1268.85513272 A.U. after 18 cycles Convg = 0.8029D-08 -V/T = 3.0313 S**2 = 0.7573 KE= 6.246614975605D+02 PE=-6.645875814692D+03 EE= 2.814231141016D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 14:36:31 2008, MaxMem= 1009254400 cpu: 1189.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19594. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:36:54 2008, MaxMem= 1009254400 cpu: 51.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:37:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:38:31 2008, MaxMem= 1009254400 cpu: 301.7 (Enter /share/apps//g03/l716.exe) Dipole = 6.22993646D-03-1.46060846D-01 2.06665296D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001273444 0.000322932 0.000736428 2 47 -0.000507765 0.000828602 0.000258896 3 47 -0.001443330 -0.000413415 0.000022105 4 47 0.002270304 0.000317726 -0.000857274 5 47 -0.000643367 -0.000466190 0.001793076 6 47 -0.000193115 -0.000206924 -0.001235908 7 47 -0.000768737 0.000164063 -0.000189858 8 7 -0.000046823 -0.002416121 -0.002247451 9 6 -0.000072473 0.000209274 0.002145504 10 6 -0.000115964 0.001039035 -0.000105823 11 6 0.000109918 0.000381403 -0.001358938 12 6 -0.000062621 -0.001642769 0.000648429 13 6 0.000072058 0.002862644 0.000960379 14 1 -0.000002117 -0.000055653 0.000172027 15 1 -0.000055231 -0.000083868 -0.000761429 16 1 0.000145411 -0.000449524 0.000248490 17 1 -0.000092529 0.000006171 0.000017290 18 1 0.000132936 -0.000397387 -0.000245944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862644 RMS 0.000959183 Leave Link 716 at Wed Jul 16 14:38:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001517343 RMS 0.000381534 Search for a local minimum. Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Trust test= 1.08D+00 RLast= 3.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00211 0.00365 0.00800 0.01100 Eigenvalues --- 0.01419 0.01907 0.01998 0.02026 0.02148 Eigenvalues --- 0.02229 0.02412 0.02498 0.02936 0.03153 Eigenvalues --- 0.03857 0.05464 0.06211 0.07149 0.08013 Eigenvalues --- 0.08074 0.09698 0.11245 0.12898 0.13733 Eigenvalues --- 0.13836 0.15378 0.15827 0.16002 0.16094 Eigenvalues --- 0.16149 0.17037 0.17758 0.19362 0.21784 Eigenvalues --- 0.22164 0.25621 0.34985 0.35122 0.35283 Eigenvalues --- 0.35389 0.37208 0.39936 0.43087 0.45451 Eigenvalues --- 0.46449 0.50125 0.562291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.74189311D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10927779 RMS(Int)= 0.03602183 Iteration 2 RMS(Cart)= 0.02843113 RMS(Int)= 0.01334566 Iteration 3 RMS(Cart)= 0.01371478 RMS(Int)= 0.00760708 Iteration 4 RMS(Cart)= 0.00008268 RMS(Int)= 0.00760668 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00760668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38965 -0.00028 0.02103 -0.01264 0.00156 5.39121 R2 5.21357 -0.00105 0.09350 -0.03297 0.06703 5.28060 R3 5.29383 0.00016 0.07591 0.03696 0.12489 5.41872 R4 7.06002 0.00009 0.15904 0.39994 0.55939 7.61941 R5 5.40880 -0.00033 -0.04092 -0.03979 -0.08879 5.32000 R6 5.63728 0.00079 -0.06551 0.02363 -0.05780 5.57948 R7 5.37551 0.00066 0.02815 0.01771 0.04232 5.41783 R8 5.46162 -0.00053 -0.15536 -0.02177 -0.18617 5.27545 R9 5.60695 0.00064 0.00748 -0.00026 -0.01332 5.59363 R10 4.55449 -0.00058 -0.01913 0.01628 -0.00319 4.55130 R11 5.41291 -0.00027 -0.09039 -0.00664 -0.08340 5.32952 R12 5.23315 0.00152 0.02725 0.01515 0.05153 5.28467 R13 5.14577 0.00075 0.03740 -0.02208 0.02650 5.17226 R14 5.40898 -0.00026 -0.03522 -0.01067 -0.03443 5.37455 R15 2.57103 -0.00088 0.00231 -0.00061 0.00346 2.57449 R16 2.56151 0.00137 -0.00850 0.00260 -0.00586 2.55564 R17 2.65373 0.00045 -0.00230 0.00052 -0.00191 2.65182 R18 2.04905 0.00064 0.00039 -0.00488 -0.00241 2.04665 R19 2.66310 -0.00049 0.00365 -0.00176 0.00185 2.66494 R20 2.05255 -0.00039 0.00023 0.00104 0.00127 2.05382 R21 2.65679 0.00085 -0.00373 0.00059 -0.00304 2.65375 R22 2.05388 -0.00008 0.00035 -0.00016 0.00020 2.05407 R23 2.66092 -0.00111 0.00568 -0.00154 0.00426 2.66518 R24 2.05139 0.00002 0.00004 -0.00026 -0.00022 2.05116 R25 2.05117 -0.00005 -0.00034 0.00031 -0.00003 2.05114 A1 0.99293 0.00009 -0.02020 -0.04461 -0.06778 0.92515 A2 2.17190 0.00022 -0.02826 -0.00337 -0.04073 2.13117 A3 1.39630 0.00021 -0.01876 -0.02642 -0.04836 1.34794 A4 1.29231 0.00004 -0.03753 -0.04506 -0.08022 1.21209 A5 2.00091 -0.00019 0.04213 -0.00058 0.03973 2.04064 A6 1.83180 -0.00023 -0.04601 -0.05725 -0.12261 1.70919 A7 2.01408 -0.00020 0.02827 0.07748 0.10769 2.12177 A8 1.83919 -0.00015 -0.05158 -0.03681 -0.09898 1.74021 A9 2.00890 -0.00017 0.03678 0.00981 0.05309 2.06200 A10 1.93524 0.00007 0.04798 0.05536 0.10007 2.03531 A11 1.97440 0.00030 0.03240 -0.00606 0.03276 2.00716 A12 1.73238 0.00005 -0.08160 -0.02696 -0.09932 1.63305 A13 1.98886 0.00011 0.05440 0.00733 0.05236 2.04121 A14 1.95860 0.00033 -0.03097 -0.01817 -0.03208 1.92652 A15 1.91403 0.00032 0.02980 0.02041 0.06102 1.97505 A16 1.73625 -0.00015 -0.05332 -0.01268 -0.06289 1.67336 A17 2.12461 0.00040 0.03336 0.01635 0.03254 2.15715 A18 1.87346 -0.00038 -0.04004 -0.04589 -0.10534 1.76812 A19 2.20534 -0.00037 -0.06127 -0.00453 -0.07188 2.13346 A20 2.12027 0.00038 0.07350 0.02518 0.07433 2.19460 A21 1.86831 -0.00041 -0.09324 -0.07463 -0.18578 1.68253 A22 2.08950 0.00071 0.00855 0.00751 0.00994 2.09944 A23 2.11503 0.00001 -0.01247 -0.00477 -0.01668 2.09835 A24 2.07865 -0.00072 0.00642 -0.00272 0.00294 2.08159 A25 2.13118 0.00058 -0.00511 0.00200 -0.00273 2.12845 A26 2.02674 -0.00019 -0.00125 0.00012 -0.00220 2.02453 A27 2.12527 -0.00040 0.00640 -0.00213 0.00493 2.13020 A28 2.07413 0.00000 0.00017 0.00040 0.00040 2.07454 A29 2.09507 -0.00032 0.00476 -0.00182 0.00302 2.09809 A30 2.11397 0.00032 -0.00494 0.00142 -0.00343 2.11054 A31 2.07666 -0.00033 0.00280 -0.00169 0.00118 2.07784 A32 2.10095 0.00034 -0.00413 0.00076 -0.00341 2.09754 A33 2.10557 -0.00002 0.00133 0.00093 0.00223 2.10780 A34 2.07261 0.00017 -0.00318 0.00183 -0.00111 2.07150 A35 2.11909 -0.00007 0.00284 -0.00084 0.00187 2.12096 A36 2.09148 -0.00011 0.00035 -0.00098 -0.00076 2.09072 A37 2.13314 0.00029 -0.00108 0.00019 -0.00071 2.13243 A38 2.03453 -0.00062 0.00524 -0.00160 0.00353 2.03806 A39 2.11551 0.00033 -0.00416 0.00144 -0.00282 2.11269 A40 2.29769 -0.00041 -0.01731 -0.04442 -0.06474 2.23295 A41 4.00785 -0.00013 0.00526 -0.03140 -0.02561 3.98223 A42 3.12911 0.00012 0.00737 -0.01004 -0.00965 3.11947 A43 3.16607 -0.00038 0.02618 0.02379 0.05436 3.22043 A44 3.16711 -0.00036 0.00021 0.01684 0.00782 3.17492 D1 -1.95055 0.00020 0.10526 0.00981 0.10351 -1.84704 D2 2.15562 0.00010 0.07068 0.06046 0.12819 2.28381 D3 0.04683 -0.00002 0.04880 0.02955 0.08179 0.12862 D4 0.20078 -0.00035 -0.08428 0.04256 -0.04214 0.15863 D5 1.29430 -0.00024 -0.13525 -0.03844 -0.16791 1.12639 D6 -0.35865 -0.00044 -0.20392 -0.10874 -0.30674 -0.66539 D7 -0.55243 -0.00002 -0.11441 -0.13393 -0.22151 -0.77394 D8 -1.69527 -0.00019 -0.07293 -0.06013 -0.10974 -1.80500 D9 -0.09187 0.00001 -0.03040 -0.04093 -0.06761 -0.15947 D10 -1.17688 0.00004 -0.01367 -0.04700 -0.05822 -1.23509 D11 1.09846 0.00017 -0.01893 -0.01559 -0.03260 1.06586 D12 -0.06765 0.00005 -0.11439 -0.05220 -0.17414 -0.24180 D13 3.06819 0.00005 -0.01659 -0.04878 -0.07412 2.99407 D14 1.03490 -0.00014 -0.06912 -0.02070 -0.08152 0.95337 D15 -2.11245 -0.00015 0.02868 -0.01729 0.01850 -2.09395 D16 2.07962 -0.00025 -0.10328 -0.03204 -0.14325 1.93638 D17 -1.06772 -0.00025 -0.00548 -0.02863 -0.04322 -1.11094 D18 3.08642 -0.00007 -0.12176 -0.04215 -0.16450 2.92192 D19 -0.06093 -0.00007 -0.02396 -0.03874 -0.06447 -0.12540 D20 -2.13118 0.00024 -0.09530 -0.04449 -0.13588 -2.26706 D21 1.00466 0.00023 0.00250 -0.04107 -0.03585 0.96881 D22 -1.08748 0.00011 -0.10348 -0.04888 -0.15106 -1.23855 D23 2.04836 0.00011 -0.00568 -0.04547 -0.05104 1.99732 D24 0.32430 0.00050 0.21330 0.05595 0.25915 0.58344 D25 -0.48643 -0.00010 -0.12060 -0.03691 -0.14845 -0.63488 D26 0.12358 -0.00022 -0.09465 -0.07469 -0.17590 -0.05232 D27 0.39728 0.00021 0.20816 0.14941 0.34858 0.74586 D28 3.13468 0.00001 0.09775 -0.00077 0.09586 -3.05264 D29 -0.00615 -0.00006 0.08664 0.01197 0.09499 0.08885 D30 -0.00128 0.00001 0.00260 -0.00411 -0.00315 -0.00442 D31 3.14108 -0.00006 -0.00851 0.00864 -0.00401 3.13707 D32 -3.13481 0.00002 -0.09682 -0.00730 -0.10129 3.04709 D33 0.00483 0.00006 -0.10334 0.00412 -0.09746 -0.09263 D34 0.00107 0.00002 0.00046 -0.00388 -0.00226 -0.00119 D35 3.14070 0.00006 -0.00607 0.00755 0.00157 -3.14091 D36 0.00043 -0.00003 -0.00169 0.00562 0.00485 0.00528 D37 -3.13715 -0.00011 -0.00081 0.00671 0.00568 -3.13147 D38 3.14122 0.00005 0.01001 -0.00783 0.00576 -3.13621 D39 0.00363 -0.00004 0.01089 -0.00674 0.00659 0.01023 D40 0.07220 0.00003 -0.03471 0.02002 -0.01709 0.05511 D41 -3.06863 -0.00005 -0.04573 0.03271 -0.01796 -3.08659 D42 0.00062 0.00002 -0.00222 0.00075 -0.00118 -0.00056 D43 -3.14075 0.00000 -0.00566 0.00241 -0.00363 3.13880 D44 3.13816 0.00010 -0.00309 -0.00036 -0.00201 3.13616 D45 -0.00321 0.00008 -0.00653 0.00130 -0.00446 -0.00766 D46 -0.00082 0.00002 0.00506 -0.00819 -0.00386 -0.00468 D47 3.13977 0.00002 -0.00272 0.00081 -0.00216 3.13761 D48 3.14055 0.00004 0.00851 -0.00986 -0.00140 3.13915 D49 -0.00205 0.00004 0.00072 -0.00085 0.00030 -0.00174 D50 -0.00002 -0.00004 -0.00430 0.01005 0.00576 0.00574 D51 -3.13957 -0.00008 0.00253 -0.00190 0.00176 -3.13781 D52 -3.14062 -0.00004 0.00336 0.00119 0.00409 -3.13654 D53 0.00302 -0.00008 0.01019 -0.01076 0.00009 0.00310 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.659738 0.001800 NO RMS Displacement 0.130285 0.001200 NO Predicted change in Energy=-4.483222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:38:53 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.305083 -1.577185 0.370265 2 47 0 0.058222 0.140452 2.619002 3 47 0 2.204100 -1.356740 1.580196 4 47 0 2.642287 -0.040692 4.035774 5 47 0 0.254668 -0.588144 5.384902 6 47 0 -2.159276 -0.688092 4.098708 7 47 0 -2.595422 -0.150321 1.340190 8 7 0 0.191095 2.532322 2.370188 9 6 0 0.376374 3.085865 1.139218 10 6 0 0.563708 4.465764 0.966049 11 6 0 0.565901 5.300378 2.102780 12 6 0 0.380208 4.726110 3.370772 13 6 0 0.191881 3.331323 3.461312 14 1 0 0.711763 6.371971 1.993627 15 1 0 0.370445 2.397276 0.303286 16 1 0 0.699660 4.878453 -0.030150 17 1 0 0.378421 5.330168 4.272585 18 1 0 0.041429 2.847901 4.421414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.852908 0.000000 3 Ag 2.794374 2.815225 0.000000 4 Ag 4.948107 2.952533 2.820258 0.000000 5 Ag 5.141800 2.866993 4.343594 2.796529 0.000000 6 Ag 4.257911 2.791650 5.082228 4.845420 2.737044 7 Ag 2.867464 2.960022 4.954640 5.891671 4.967332 8 N 4.597166 2.408445 4.449840 3.924656 4.339338 9 C 4.774904 3.311562 4.824083 4.826983 5.615959 10 C 6.134084 4.657907 6.080264 5.835396 6.720398 11 C 7.145705 5.210477 6.875610 6.047717 6.748621 12 C 7.014570 4.658014 6.598015 5.318048 5.684521 13 C 5.821941 3.302880 5.437422 4.207729 4.366505 14 H 8.176696 6.296828 7.882320 7.001395 7.755829 15 H 4.032017 3.248581 4.368687 5.003641 5.894825 16 H 6.545617 5.466087 6.613182 6.671096 7.707431 17 H 7.962839 5.456191 7.436182 5.833293 6.023204 18 H 6.009431 3.252576 5.516218 3.906040 3.574938 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.844088 0.000000 8 N 4.345468 4.002767 0.000000 9 C 5.425021 4.398279 1.362361 0.000000 10 C 6.617433 5.606097 2.418397 1.403283 0.000000 11 C 6.875470 6.347096 2.806086 2.422487 1.410228 12 C 6.024322 6.062773 2.418602 2.769522 2.425725 13 C 4.699990 4.938629 1.352389 2.342309 2.766143 14 H 7.906878 7.341985 3.893045 3.411890 2.170590 15 H 5.506742 4.044970 2.079059 1.083038 2.180653 16 H 7.497160 6.166357 3.394788 2.164556 1.086834 17 H 6.533727 6.890460 3.388532 3.854205 3.422675 18 H 4.177378 5.043437 2.080749 3.307813 3.850948 11 12 13 14 15 11 C 0.000000 12 C 1.404303 0.000000 13 C 2.421297 1.410353 0.000000 14 H 1.086969 2.171478 3.416126 0.000000 15 H 3.421167 3.851367 3.298099 4.332661 0.000000 16 H 2.178372 3.419287 3.852500 2.515237 2.525035 17 H 2.178093 1.085430 2.165258 2.527869 4.935307 18 H 3.415520 2.178598 1.085416 4.331578 4.155754 16 17 18 16 H 0.000000 17 H 4.338291 0.000000 18 H 4.936885 2.509455 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 1.847976 -1.909951 0.870655 2 47 0 -0.000760 0.156748 0.199826 3 47 0 -0.901656 -2.400065 0.959158 4 47 0 -2.837700 -0.619518 -0.058309 5 47 0 -1.475650 0.485064 -2.236678 6 47 0 1.210949 1.003633 -2.168264 7 47 0 2.918797 0.628206 0.074758 8 7 0 -0.477509 1.963873 1.718912 9 6 0 -0.093137 1.884389 3.023506 10 6 0 -0.443458 2.867012 3.962084 11 6 0 -1.221810 3.964682 3.540147 12 6 0 -1.621131 4.040932 2.195976 13 6 0 -1.223104 3.016348 1.312292 14 1 0 -1.507594 4.736853 4.249781 15 1 0 0.498420 1.017870 3.292167 16 1 0 -0.113527 2.780025 4.993970 17 1 0 -2.223604 4.865804 1.828868 18 1 0 -1.507222 3.038688 0.264959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324579 0.1135098 0.1060548 Leave Link 202 at Wed Jul 16 14:39:19 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1948.6419628660 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:39:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19654. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 217658 NUsed= 225711 NTot= 225743 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:40:52 2008, MaxMem= 1009254400 cpu: 27.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:41:25 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7723 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9967.97763363035 Leave Link 401 at Wed Jul 16 14:44:45 2008, MaxMem= 1009254400 cpu: 54.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225710 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118366. IEnd= 433988 IEndB= 433988 NGot=1009254400 MDV= 278351283 LenX= 278351283 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1262.18735978027 DIIS: error= 1.06D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1262.18735978027 IErMin= 1 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 6.24D+00 BMatP= 6.24D+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 Recover alternate guess density for next cycle. RMSDP=3.33D-02 MaxDP=2.59D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.38046544145 Delta-E= -5.193105661177 Rises=F Damp=F DIIS: error= 1.91D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.38046544145 IErMin= 1 ErrMin= 1.06D-01 ErrMax= 1.91D-01 EMaxC= 1.00D-01 BMatC= 9.70D+00 BMatP= 6.24D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.253 Goal= None Shift= 0.000 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.51D-02 MaxDP=1.81D+00 DE=-5.19D+00 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.37166842050 Delta-E= 6.008797020946 Rises=F Damp=F DIIS: error= 1.10D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.38046544145 IErMin= 1 ErrMin= 1.06D-01 ErrMax= 1.10D-01 EMaxC= 1.00D-01 BMatC= 1.42D+01 BMatP= 6.24D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.832D+00 0.168D+00 Coeff: 0.000D+00 0.832D+00 0.168D+00 Gap= -0.145 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=8.14D-01 DE= 6.01D+00 OVMax= 9.63D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.36978800155 Delta-E= -6.998119581045 Rises=F Damp=F DIIS: error= 3.53D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.36978800155 IErMin= 4 ErrMin= 3.53D-02 ErrMax= 3.53D-02 EMaxC= 1.00D-01 BMatC= 1.87D+00 BMatP= 6.24D+00 IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 Coeff-Com: 0.110D+00 0.236D+00 0.393D-01 0.615D+00 Coeff-En: 0.000D+00 0.920D-01 0.000D+00 0.908D+00 Coeff: 0.710D-01 0.185D+00 0.255D-01 0.719D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.10D-03 MaxDP=1.53D-01 DE=-7.00D+00 OVMax= 6.93D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.45246460399 Delta-E= -0.082676602442 Rises=F Damp=F DIIS: error= 3.75D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.45246460399 IErMin= 4 ErrMin= 3.53D-02 ErrMax= 3.75D-02 EMaxC= 1.00D-01 BMatC= 1.35D+00 BMatP= 1.87D+00 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.212D-01 0.350D-01-0.575D-01 0.508D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.458D+00 0.542D+00 Coeff: 0.133D-01 0.219D-01-0.359D-01 0.489D+00 0.512D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.92D-03 MaxDP=1.27D-01 DE=-8.27D-02 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.81075416853 Delta-E= -0.358289564537 Rises=F Damp=F DIIS: error= 2.07D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.81075416853 IErMin= 6 ErrMin= 2.07D-02 ErrMax= 2.07D-02 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.35D+00 IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 Coeff-Com: 0.473D-02 0.447D-02-0.303D-01 0.292D+00 0.317D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.375D-02 0.355D-02-0.240D-01 0.231D+00 0.252D+00 0.534D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=9.53D-02 DE=-3.58D-01 OVMax= 8.63D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.83441675115 Delta-E= -0.023662582626 Rises=F Damp=F DIIS: error= 1.47D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83441675115 IErMin= 7 ErrMin= 1.47D-02 ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 7.47D-02 BMatP= 1.58D-01 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: -0.163D-02 0.143D-02-0.989D-02 0.351D-01-0.458D-02 0.380D+00 Coeff-Com: 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.345D+00 Coeff-En: 0.655D+00 Coeff: -0.139D-02 0.122D-02-0.843D-02 0.300D-01-0.391D-02 0.375D+00 Coeff: 0.608D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=3.79D-02 DE=-2.37D-02 OVMax= 5.17D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85411928514 Delta-E= -0.019702533987 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85411928514 IErMin= 8 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 7.47D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.670D-04 0.679D-03-0.143D-02-0.514D-02-0.261D-01 0.167D+00 Coeff-Com: 0.324D+00 0.541D+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: 0.659D-04 0.668D-03-0.141D-02-0.506D-02-0.257D-01 0.165D+00 Coeff: 0.319D+00 0.548D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=6.03D-03 DE=-1.97D-02 OVMax= 1.31D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.85493317252 Delta-E= -0.000813887385 Rises=F Damp=F DIIS: error= 7.58D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85493317252 IErMin= 9 ErrMin= 7.58D-04 ErrMax= 7.58D-04 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: 0.435D-04 0.354D-03 0.319D-04-0.398D-02-0.102D-01 0.408D-01 Coeff-Com: 0.832D-01 0.312D+00 0.578D+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 0.516D-01 0.948D+00 Coeff: 0.432D-04 0.351D-03 0.316D-04-0.395D-02-0.101D-01 0.405D-01 Coeff: 0.826D-01 0.310D+00 0.581D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=2.69D-03 DE=-8.14D-04 OVMax= 6.26D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85505155148 Delta-E= -0.000118378952 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85505155148 IErMin=10 ErrMin= 2.57D-04 ErrMax= 2.57D-04 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.122D-04-0.971D-04 0.270D-03-0.413D-03 0.774D-03-0.612D-02 Coeff-Com: -0.147D-01 0.692D-01 0.269D+00 0.683D+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: 0.121D-04-0.968D-04 0.269D-03-0.412D-03 0.772D-03-0.610D-02 Coeff: -0.147D-01 0.690D-01 0.268D+00 0.683D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=1.60D-03 DE=-1.18D-04 OVMax= 3.55D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85506825620 Delta-E= -0.000016704724 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85506825620 IErMin=11 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 4.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.713D-05-0.697D-04 0.168D-03 0.414D-05 0.109D-02-0.561D-02 Coeff-Com: -0.110D-01 0.655D-02 0.724D-01 0.301D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.712D-05-0.696D-04 0.168D-03 0.413D-05 0.109D-02-0.560D-02 Coeff: -0.110D-01 0.654D-02 0.723D-01 0.301D+00 0.636D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.19D-03 DE=-1.67D-05 OVMax= 2.37D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85507096870 Delta-E= -0.000002712502 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85507096870 IErMin=12 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 6.98D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.551D-05 0.897D-05 0.457D-05 0.129D-03 0.313D-03-0.672D-03 Coeff-Com: 0.124D-02-0.309D-01-0.833D-01-0.121D+00 0.521D+00 0.714D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.202D+00 0.798D+00 Coeff: -0.550D-05 0.896D-05 0.456D-05 0.129D-03 0.312D-03-0.671D-03 Coeff: 0.124D-02-0.308D-01-0.832D-01-0.121D+00 0.520D+00 0.714D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=5.79D-04 DE=-2.71D-06 OVMax= 1.59D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85507380689 Delta-E= -0.000002838190 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85507380689 IErMin=13 ErrMin= 5.43D-05 ErrMax= 5.43D-05 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-07 0.163D-04-0.233D-04-0.157D-04-0.116D-03 0.332D-03 Coeff-Com: 0.174D-02-0.124D-01-0.434D-01-0.938D-01 0.111D+00 0.300D+00 Coeff-Com: 0.737D+00 Coeff: -0.956D-07 0.163D-04-0.233D-04-0.157D-04-0.116D-03 0.332D-03 Coeff: 0.174D-02-0.124D-01-0.434D-01-0.938D-01 0.111D+00 0.300D+00 Coeff: 0.737D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=2.32D-04 DE=-2.84D-06 OVMax= 6.36D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85507414066 Delta-E= -0.000000333768 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85507414066 IErMin=14 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05 0.741D-05-0.209D-04-0.106D-04-0.111D-03 0.250D-03 Coeff-Com: 0.714D-04 0.215D-02-0.284D-03-0.133D-01-0.880D-01-0.389D-01 Coeff-Com: 0.422D+00 0.716D+00 Coeff: 0.161D-05 0.741D-05-0.209D-04-0.106D-04-0.111D-03 0.250D-03 Coeff: 0.714D-04 0.215D-02-0.284D-03-0.133D-01-0.880D-01-0.389D-01 Coeff: 0.422D+00 0.716D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.47D-04 DE=-3.34D-07 OVMax= 4.08D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85507431093 Delta-E= -0.000000170274 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85507431093 IErMin=15 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.595D-05 0.744D-05-0.289D-05 0.260D-04-0.176D-03 Coeff-Com: -0.761D-03 0.483D-02 0.162D-01 0.320D-01-0.443D-01-0.117D+00 Coeff-Com: -0.252D+00 0.123D+00 0.124D+01 Coeff: 0.136D-05-0.595D-05 0.744D-05-0.289D-05 0.260D-04-0.176D-03 Coeff: -0.761D-03 0.483D-02 0.162D-01 0.320D-01-0.443D-01-0.117D+00 Coeff: -0.252D+00 0.123D+00 0.124D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.24D-04 DE=-1.70D-07 OVMax= 4.54D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.85507438592 Delta-E= -0.000000074983 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85507438592 IErMin=16 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-06-0.471D-05 0.858D-05 0.599D-05 0.382D-04-0.920D-04 Coeff-Com: -0.329D-03 0.214D-02 0.922D-02 0.205D-01-0.974D-02-0.577D-01 Coeff-Com: -0.218D+00-0.765D-01 0.689D+00 0.642D+00 Coeff: -0.982D-06-0.471D-05 0.858D-05 0.599D-05 0.382D-04-0.920D-04 Coeff: -0.329D-03 0.214D-02 0.922D-02 0.205D-01-0.974D-02-0.577D-01 Coeff: -0.218D+00-0.765D-01 0.689D+00 0.642D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=5.08D-05 DE=-7.50D-08 OVMax= 1.68D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.85507440065 Delta-E= -0.000000014733 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85507440065 IErMin=17 ErrMin= 3.92D-06 ErrMax= 3.92D-06 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-06-0.102D-05 0.357D-05-0.334D-06 0.697D-05 0.624D-04 Coeff-Com: 0.217D-03-0.590D-03-0.660D-03 0.128D-03 0.104D-01 0.980D-02 Coeff-Com: -0.332D-01-0.106D+00-0.731D-01 0.425D+00 0.768D+00 Coeff: -0.540D-06-0.102D-05 0.357D-05-0.334D-06 0.697D-05 0.624D-04 Coeff: 0.217D-03-0.590D-03-0.660D-03 0.128D-03 0.104D-01 0.980D-02 Coeff: -0.332D-01-0.106D+00-0.731D-01 0.425D+00 0.768D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=3.58D-05 DE=-1.47D-08 OVMax= 1.12D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.85507440552 Delta-E= -0.000000004873 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85507440552 IErMin=18 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-06 0.226D-06 0.705D-06-0.800D-05-0.103D-04 0.611D-04 Coeff-Com: 0.219D-03-0.694D-03-0.228D-02-0.421D-02 0.778D-02 0.168D-01 Coeff-Com: 0.286D-01-0.437D-01-0.191D+00 0.104D+00 0.416D+00 0.668D+00 Coeff: -0.159D-06 0.226D-06 0.705D-06-0.800D-05-0.103D-04 0.611D-04 Coeff: 0.219D-03-0.694D-03-0.228D-02-0.421D-02 0.778D-02 0.168D-01 Coeff: 0.286D-01-0.437D-01-0.191D+00 0.104D+00 0.416D+00 0.668D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.10D-05 DE=-4.87D-09 OVMax= 4.16D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.85507440625 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85507440625 IErMin=19 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-07 0.320D-06-0.157D-06-0.393D-05-0.598D-05 0.262D-04 Coeff-Com: 0.883D-04-0.272D-03-0.111D-02-0.226D-02 0.271D-02 0.756D-02 Coeff-Com: 0.197D-01-0.992D-02-0.933D-01 0.274D-02 0.124D+00 0.349D+00 Coeff-Com: 0.601D+00 Coeff: -0.928D-07 0.320D-06-0.157D-06-0.393D-05-0.598D-05 0.262D-04 Coeff: 0.883D-04-0.272D-03-0.111D-02-0.226D-02 0.271D-02 0.756D-02 Coeff: 0.197D-01-0.992D-02-0.933D-01 0.274D-02 0.124D+00 0.349D+00 Coeff: 0.601D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=2.98D-06 DE=-7.24D-10 OVMax= 1.10D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85507440634 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85507440634 IErMin=20 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-07 0.707D-07-0.159D-06-0.368D-06-0.536D-06-0.321D-05 Coeff-Com: -0.112D-04 0.368D-04 0.114D-04-0.101D-03-0.341D-03-0.144D-03 Coeff-Com: 0.173D-02 0.394D-02 0.667D-03-0.201D-01-0.289D-01 0.134D-01 Coeff-Com: 0.240D+00 0.790D+00 Coeff: 0.197D-07 0.707D-07-0.159D-06-0.368D-06-0.536D-06-0.321D-05 Coeff: -0.112D-04 0.368D-04 0.114D-04-0.101D-03-0.341D-03-0.144D-03 Coeff: 0.173D-02 0.394D-02 0.667D-03-0.201D-01-0.289D-01 0.134D-01 Coeff: 0.240D+00 0.790D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=9.02D-07 DE=-9.23D-11 OVMax= 6.62D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.85507440636 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85507440636 IErMin=20 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-07-0.126D-07 0.763D-07 0.378D-06-0.530D-05-0.162D-04 Coeff-Com: 0.453D-04 0.123D-03 0.207D-03-0.400D-03-0.851D-03-0.156D-02 Coeff-Com: 0.261D-02 0.104D-01-0.786D-02-0.254D-01-0.361D-01 0.371D-01 Coeff-Com: 0.366D+00 0.656D+00 Coeff: 0.369D-07-0.126D-07 0.763D-07 0.378D-06-0.530D-05-0.162D-04 Coeff: 0.453D-04 0.123D-03 0.207D-03-0.400D-03-0.851D-03-0.156D-02 Coeff: 0.261D-02 0.104D-01-0.786D-02-0.254D-01-0.361D-01 0.371D-01 Coeff: 0.366D+00 0.656D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=4.25D-07 DE=-1.59D-11 OVMax= 2.70D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.85507440634 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.85507440636 IErMin=20 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-07 0.197D-06 0.338D-06-0.177D-05-0.563D-05 0.133D-04 Coeff-Com: 0.436D-04 0.858D-04-0.148D-03-0.343D-03-0.711D-03 0.920D-03 Coeff-Com: 0.426D-02-0.126D-02-0.885D-02-0.195D-01-0.159D-01 0.584D-01 Coeff-Com: 0.358D+00 0.625D+00 Coeff: -0.147D-07 0.197D-06 0.338D-06-0.177D-05-0.563D-05 0.133D-04 Coeff: 0.436D-04 0.858D-04-0.148D-03-0.343D-03-0.711D-03 0.920D-03 Coeff: 0.426D-02-0.126D-02-0.885D-02-0.195D-01-0.159D-01 0.584D-01 Coeff: 0.358D+00 0.625D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=2.51D-07 DE= 2.05D-11 OVMax= 1.61D-06 SCF Done: E(UB+HF-LYP) = -1268.85507441 A.U. after 22 cycles Convg = 0.7149D-08 -V/T = 3.0313 S**2 = 0.7576 KE= 6.246639581881D+02 PE=-6.666937735449D+03 EE= 2.824776739989D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Wed Jul 16 16:42:51 2008, MaxMem= 1009254400 cpu: 6565.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4559 LenP2D= 19654. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 16:44:03 2008, MaxMem= 1009254400 cpu: 48.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 16:44:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 16:47:52 2008, MaxMem= 1009254400 cpu: 294.5 (Enter /share/apps//g03/l716.exe) Dipole =-4.32564731D-01 1.43145684D+00 1.34746810D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001569713 0.001798589 0.002719632 2 47 0.000548051 0.002577310 -0.001402839 3 47 -0.001778901 -0.001387468 -0.002043420 4 47 0.002953241 0.000275992 0.000283495 5 47 -0.001001622 -0.000649020 0.000538588 6 47 -0.002851520 -0.000995017 0.000673047 7 47 0.000283462 -0.001229138 -0.000473996 8 7 0.001265506 -0.003921682 -0.003888507 9 6 -0.000880291 0.000161689 0.004212013 10 6 -0.000225801 0.001652802 -0.000582580 11 6 0.000570899 0.000741592 -0.002347884 12 6 -0.001010970 -0.003164183 0.001156466 13 6 0.000440461 0.005963373 0.002256070 14 1 -0.000063858 -0.000100946 0.000403546 15 1 -0.000032353 -0.000192621 -0.001715012 16 1 0.000211243 -0.000929616 0.000562386 17 1 -0.000114264 0.000133139 0.000026600 18 1 0.000117003 -0.000734794 -0.000377605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963373 RMS 0.001783332 Leave Link 716 at Wed Jul 16 16:48:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003282803 RMS 0.000727601 Search for a local minimum. Step number 26 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 26 25 Trust test=-1.30D-01 RLast= 1.09D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.47953. Iteration 1 RMS(Cart)= 0.05973567 RMS(Int)= 0.00719792 Iteration 2 RMS(Cart)= 0.00816526 RMS(Int)= 0.00159539 Iteration 3 RMS(Cart)= 0.00002542 RMS(Int)= 0.00159514 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.39121 -0.00094 -0.00075 0.00000 0.00063 5.39185 R2 5.28060 -0.00238 -0.03214 0.00000 -0.03340 5.24720 R3 5.41872 -0.00113 -0.05989 0.00000 -0.06260 5.35612 R4 7.61941 -0.00008 -0.26825 0.00000 -0.26838 7.35103 R5 5.32000 0.00090 0.04258 0.00000 0.04409 5.36410 R6 5.57948 0.00139 0.02772 0.00000 0.03125 5.61073 R7 5.41783 0.00003 -0.02029 0.00000 -0.01960 5.39823 R8 5.27545 0.00261 0.08927 0.00000 0.09126 5.36671 R9 5.59363 0.00067 0.00639 0.00000 0.01085 5.60448 R10 4.55130 -0.00028 0.00153 0.00000 0.00163 4.55293 R11 5.32952 0.00043 0.03999 0.00000 0.03711 5.36662 R12 5.28467 0.00158 -0.02471 0.00000 -0.02672 5.25796 R13 5.17226 0.00046 -0.01271 0.00000 -0.01494 5.15732 R14 5.37455 -0.00042 0.01651 0.00000 0.01399 5.38854 R15 2.57449 -0.00164 -0.00166 0.00000 -0.00201 2.57247 R16 2.55564 0.00328 0.00281 0.00000 0.00283 2.55847 R17 2.65182 0.00050 0.00092 0.00000 0.00095 2.65277 R18 2.04665 0.00131 0.00115 0.00000 0.00068 2.04732 R19 2.66494 -0.00074 -0.00089 0.00000 -0.00090 2.66404 R20 2.05382 -0.00084 -0.00061 0.00000 -0.00061 2.05321 R21 2.65375 0.00160 0.00146 0.00000 0.00141 2.65516 R22 2.05407 -0.00015 -0.00010 0.00000 -0.00010 2.05398 R23 2.66518 -0.00214 -0.00204 0.00000 -0.00207 2.66311 R24 2.05116 0.00009 0.00011 0.00000 0.00011 2.05127 R25 2.05114 -0.00003 0.00002 0.00000 0.00002 2.05115 A1 0.92515 -0.00004 0.03250 0.00000 0.03323 0.95838 A2 2.13117 0.00091 0.01953 0.00000 0.02145 2.15262 A3 1.34794 0.00049 0.02319 0.00000 0.02377 1.37171 A4 1.21209 0.00052 0.03847 0.00000 0.03814 1.25023 A5 2.04064 -0.00069 -0.01905 0.00000 -0.01918 2.02146 A6 1.70919 -0.00075 0.05879 0.00000 0.06344 1.77263 A7 2.12177 0.00017 -0.05164 0.00000 -0.05219 2.06958 A8 1.74021 -0.00044 0.04746 0.00000 0.05002 1.79023 A9 2.06200 -0.00073 -0.02546 0.00000 -0.02685 2.03515 A10 2.03531 0.00039 -0.04799 0.00000 -0.04744 1.98787 A11 2.00716 -0.00003 -0.01571 0.00000 -0.01709 1.99008 A12 1.63305 0.00061 0.04763 0.00000 0.04602 1.67907 A13 2.04121 -0.00061 -0.02511 0.00000 -0.02358 2.01764 A14 1.92652 0.00095 0.01538 0.00000 0.01185 1.93837 A15 1.97505 0.00079 -0.02926 0.00000 -0.03182 1.94323 A16 1.67336 0.00060 0.03016 0.00000 0.02972 1.70308 A17 2.15715 0.00006 -0.01560 0.00000 -0.01255 2.14460 A18 1.76812 -0.00070 0.05051 0.00000 0.05472 1.82284 A19 2.13346 0.00059 0.03447 0.00000 0.03581 2.16927 A20 2.19460 -0.00049 -0.03564 0.00000 -0.03076 2.16384 A21 1.68253 -0.00006 0.08909 0.00000 0.09328 1.77580 A22 2.09944 0.00040 -0.00477 0.00000 -0.00356 2.09588 A23 2.09835 0.00103 0.00800 0.00000 0.00779 2.10614 A24 2.08159 -0.00141 -0.00141 0.00000 -0.00135 2.08024 A25 2.12845 0.00120 0.00131 0.00000 0.00128 2.12973 A26 2.02453 0.00005 0.00106 0.00000 0.00128 2.02581 A27 2.13020 -0.00125 -0.00237 0.00000 -0.00255 2.12765 A28 2.07454 -0.00001 -0.00019 0.00000 -0.00015 2.07439 A29 2.09809 -0.00064 -0.00145 0.00000 -0.00147 2.09662 A30 2.11054 0.00065 0.00164 0.00000 0.00162 2.11216 A31 2.07784 -0.00050 -0.00056 0.00000 -0.00060 2.07724 A32 2.09754 0.00063 0.00163 0.00000 0.00165 2.09919 A33 2.10780 -0.00014 -0.00107 0.00000 -0.00105 2.10675 A34 2.07150 0.00031 0.00053 0.00000 0.00048 2.07199 A35 2.12096 -0.00025 -0.00090 0.00000 -0.00087 2.12009 A36 2.09072 -0.00006 0.00036 0.00000 0.00039 2.09111 A37 2.13243 0.00041 0.00034 0.00000 0.00035 2.13278 A38 2.03806 -0.00103 -0.00169 0.00000 -0.00170 2.03637 A39 2.11269 0.00063 0.00135 0.00000 0.00135 2.11404 A40 2.23295 -0.00055 0.03104 0.00000 0.03166 2.26461 A41 3.98223 -0.00046 0.01228 0.00000 0.01240 3.99463 A42 3.11947 0.00003 0.00463 0.00000 0.00627 3.12574 A43 3.22043 -0.00059 -0.02607 0.00000 -0.02714 3.19329 A44 3.17492 -0.00023 -0.00375 0.00000 -0.00200 3.17292 D1 -1.84704 -0.00049 -0.04963 0.00000 -0.04719 -1.89423 D2 2.28381 0.00041 -0.06147 0.00000 -0.06080 2.22300 D3 0.12862 -0.00009 -0.03922 0.00000 -0.04023 0.08839 D4 0.15863 -0.00040 0.02021 0.00000 0.02028 0.17891 D5 1.12639 0.00012 0.08052 0.00000 0.07943 1.20582 D6 -0.66539 -0.00018 0.14709 0.00000 0.14667 -0.51872 D7 -0.77394 0.00008 0.10622 0.00000 0.10097 -0.67297 D8 -1.80500 -0.00037 0.05262 0.00000 0.04806 -1.75695 D9 -0.15947 0.00008 0.03242 0.00000 0.03172 -0.12775 D10 -1.23509 -0.00025 0.02792 0.00000 0.02751 -1.20758 D11 1.06586 0.00022 0.01563 0.00000 0.01512 1.08097 D12 -0.24180 0.00020 0.08351 0.00000 0.08546 -0.15634 D13 2.99407 0.00000 0.03554 0.00000 0.03773 3.03179 D14 0.95337 -0.00018 0.03909 0.00000 0.03717 0.99054 D15 -2.09395 -0.00037 -0.00887 0.00000 -0.01057 -2.10452 D16 1.93638 -0.00011 0.06869 0.00000 0.07021 2.00658 D17 -1.11094 -0.00031 0.02073 0.00000 0.02247 -1.08847 D18 2.92192 0.00016 0.07888 0.00000 0.07919 3.00111 D19 -0.12540 -0.00003 0.03091 0.00000 0.03145 -0.09395 D20 -2.26706 0.00041 0.06516 0.00000 0.06431 -2.20275 D21 0.96881 0.00022 0.01719 0.00000 0.01657 0.98538 D22 -1.23855 0.00011 0.07244 0.00000 0.07221 -1.16634 D23 1.99732 -0.00008 0.02447 0.00000 0.02447 2.02179 D24 0.58344 -0.00001 -0.12427 0.00000 -0.12225 0.46119 D25 -0.63488 0.00020 0.07119 0.00000 0.06947 -0.56541 D26 -0.05232 0.00009 0.08435 0.00000 0.08569 0.03337 D27 0.74586 -0.00050 -0.16715 0.00000 -0.16578 0.58008 D28 -3.05264 -0.00016 -0.04597 0.00000 -0.04566 -3.09830 D29 0.08885 -0.00019 -0.04555 0.00000 -0.04469 0.04416 D30 -0.00442 0.00016 0.00151 0.00000 0.00187 -0.00256 D31 3.13707 0.00013 0.00192 0.00000 0.00284 3.13991 D32 3.04709 0.00033 0.04857 0.00000 0.04801 3.09509 D33 -0.09263 0.00023 0.04673 0.00000 0.04639 -0.04623 D34 -0.00119 0.00004 0.00108 0.00000 0.00082 -0.00038 D35 -3.14091 -0.00006 -0.00076 0.00000 -0.00080 3.14148 D36 0.00528 -0.00017 -0.00232 0.00000 -0.00251 0.00277 D37 -3.13147 -0.00026 -0.00272 0.00000 -0.00267 -3.13414 D38 -3.13621 -0.00014 -0.00276 0.00000 -0.00354 -3.13975 D39 0.01023 -0.00022 -0.00316 0.00000 -0.00370 0.00653 D40 0.05511 0.00007 0.00820 0.00000 0.00873 0.06384 D41 -3.08659 0.00003 0.00861 0.00000 0.00970 -3.07688 D42 -0.00056 -0.00002 0.00057 0.00000 0.00049 -0.00006 D43 3.13880 0.00004 0.00174 0.00000 0.00182 3.14062 D44 3.13616 0.00007 0.00096 0.00000 0.00065 3.13680 D45 -0.00766 0.00013 0.00214 0.00000 0.00197 -0.00569 D46 -0.00468 0.00021 0.00185 0.00000 0.00201 -0.00267 D47 3.13761 0.00009 0.00104 0.00000 0.00110 3.13870 D48 3.13915 0.00014 0.00067 0.00000 0.00068 3.13983 D49 -0.00174 0.00002 -0.00015 0.00000 -0.00024 -0.00198 D50 0.00574 -0.00023 -0.00276 0.00000 -0.00276 0.00299 D51 -3.13781 -0.00013 -0.00085 0.00000 -0.00108 -3.13888 D52 -3.13654 -0.00010 -0.00196 0.00000 -0.00186 -3.13839 D53 0.00310 -0.00001 -0.00004 0.00000 -0.00018 0.00293 Item Value Threshold Converged? Maximum Force 0.003283 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.310988 0.001800 NO RMS Displacement 0.062525 0.001200 NO Predicted change in Energy=-3.514989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 16:49:48 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.232961 -1.467881 0.303843 2 47 0 0.068946 0.136905 2.643611 3 47 0 2.252887 -1.292979 1.528600 4 47 0 2.618417 -0.205260 4.126340 5 47 0 0.177358 -0.611264 5.398381 6 47 0 -2.239696 -0.585656 4.131344 7 47 0 -2.562776 -0.215748 1.322467 8 7 0 0.234925 2.526900 2.388384 9 6 0 0.367732 3.073195 1.148607 10 6 0 0.519066 4.455522 0.956563 11 6 0 0.536973 5.301119 2.084412 12 6 0 0.402918 4.734601 3.363184 13 6 0 0.251677 3.337752 3.472469 14 1 0 0.653803 6.374838 1.962475 15 1 0 0.348979 2.378318 0.317618 16 1 0 0.615677 4.859269 -0.047509 17 1 0 0.413948 5.347917 4.258729 18 1 0 0.142509 2.859262 4.440599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.853244 0.000000 3 Ag 2.776699 2.838559 0.000000 4 Ag 4.933158 2.969069 2.839894 0.000000 5 Ag 5.182324 2.856619 4.443845 2.782391 0.000000 6 Ag 4.410791 2.839942 5.240027 4.872986 2.729137 7 Ag 2.834338 2.965762 4.938980 5.891229 4.927256 8 N 4.530177 2.409308 4.404869 4.020724 4.348732 9 C 4.657878 3.308491 4.770920 4.967972 5.627794 10 C 6.006520 4.658239 6.031469 6.014785 6.746764 11 C 7.041490 5.215444 6.836331 6.230737 6.787340 12 C 6.945119 4.665633 6.566567 5.467455 5.724612 13 C 5.776606 3.311468 5.406213 4.310677 4.394245 14 H 8.065089 6.302208 7.844791 7.199980 7.799877 15 H 3.889999 3.242313 4.309266 5.131431 5.897560 16 H 6.393470 5.462762 6.558562 6.861591 7.731532 17 H 7.906624 5.466468 7.411936 5.976201 6.071789 18 H 5.998158 3.262792 5.493136 3.952237 3.600432 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.851492 0.000000 8 N 4.341619 4.060225 0.000000 9 C 5.392828 4.408542 1.361295 0.000000 10 C 6.565323 5.608243 2.418766 1.403784 0.000000 11 C 6.823044 6.373760 2.807120 2.422400 1.409751 12 C 5.989875 6.120933 2.419173 2.768729 2.425530 13 C 4.694058 5.017072 1.353884 2.341751 2.765988 14 H 7.843775 7.361509 3.894033 3.412487 2.171126 15 H 5.480044 4.027060 2.079220 1.083396 2.179898 16 H 7.433920 6.142898 3.393891 2.163846 1.086511 17 H 6.501179 6.959661 3.389451 3.853486 3.422238 18 H 4.199762 5.147524 2.081008 3.306616 3.850759 11 12 13 14 15 11 C 0.000000 12 C 1.405051 0.000000 13 C 2.421344 1.409257 0.000000 14 H 1.086919 2.171476 3.415506 0.000000 15 H 3.420477 3.851032 3.298950 4.332510 0.000000 16 H 2.178649 3.419595 3.851981 2.517626 2.521817 17 H 2.178297 1.085486 2.164555 2.526832 4.935088 18 H 3.416121 2.178424 1.085424 4.331489 4.156069 16 17 18 16 H 0.000000 17 H 4.338566 0.000000 18 H 4.936297 2.510011 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.713597 2.197973 -0.176510 2 47 0 -0.002791 -0.047725 0.236993 3 47 0 1.037939 2.567801 -0.128142 4 47 0 2.885392 0.415766 -0.271873 5 47 0 1.513506 -1.586787 -1.631804 6 47 0 -1.181878 -1.984224 -1.473268 7 47 0 -2.947840 -0.343449 0.049966 8 7 0 0.260577 -0.899228 2.475373 9 6 0 -0.247978 -0.208538 3.532464 10 6 0 -0.074119 -0.640305 4.856836 11 6 0 0.652746 -1.824198 5.096547 12 6 0 1.179387 -2.533636 4.004065 13 6 0 0.958641 -2.036522 2.704006 14 1 0 0.802118 -2.179201 6.112940 15 1 0 -0.796120 0.694463 3.291888 16 1 0 -0.499363 -0.068602 5.677098 17 1 0 1.747437 -3.448142 4.142904 18 1 0 1.345472 -2.554453 1.832081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298950 0.1146718 0.1041209 Leave Link 202 at Wed Jul 16 16:50:26 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1942.9487003914 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 16:50:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19622. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 217658 NUsed= 225711 NTot= 225743 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 16:51:50 2008, MaxMem= 1009254400 cpu: 25.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 16:52:23 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7708 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9975.48333774501 Leave Link 401 at Wed Jul 16 16:55:27 2008, MaxMem= 1009254400 cpu: 54.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225710 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118366. IEnd= 433988 IEndB= 433988 NGot=1009254400 MDV= 278351283 LenX= 278351283 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1262.26080410315 DIIS: error= 1.23D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1262.26080410315 IErMin= 1 ErrMin= 1.23D-01 ErrMax= 1.23D-01 EMaxC= 1.00D-01 BMatC= 6.10D+00 BMatP= 6.10D+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 Recover alternate guess density for next cycle. RMSDP=3.20D-02 MaxDP=2.17D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.39641725376 Delta-E= -5.135613150610 Rises=F Damp=F DIIS: error= 2.12D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.39641725376 IErMin= 1 ErrMin= 1.23D-01 ErrMax= 2.12D-01 EMaxC= 1.00D-01 BMatC= 9.28D+00 BMatP= 6.10D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.252 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.34D-02 MaxDP=1.46D+00 DE=-5.14D+00 OVMax= 9.42D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.42736496939 Delta-E= 5.969052284366 Rises=F Damp=F DIIS: error= 9.71D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.39641725376 IErMin= 3 ErrMin= 9.71D-02 ErrMax= 9.71D-02 EMaxC= 1.00D-01 BMatC= 1.42D+01 BMatP= 6.10D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.832D+00 0.168D+00 Coeff: 0.000D+00 0.832D+00 0.168D+00 Gap= -0.009 Goal= None Shift= 0.000 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.20D-02 MaxDP=8.89D-01 DE= 5.97D+00 OVMax= 9.35D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.38220861097 Delta-E= -6.954843641578 Rises=F Damp=F DIIS: error= 3.75D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.38220861097 IErMin= 4 ErrMin= 3.75D-02 ErrMax= 3.75D-02 EMaxC= 1.00D-01 BMatC= 1.83D+00 BMatP= 6.10D+00 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.108D+00 0.241D+00 0.379D-01 0.613D+00 Coeff-En: 0.000D+00 0.913D-01 0.000D+00 0.909D+00 Coeff: 0.674D-01 0.185D+00 0.237D-01 0.724D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.95D-03 MaxDP=1.47D-01 DE=-6.95D+00 OVMax= 6.80D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.47144330557 Delta-E= -0.089234694603 Rises=F Damp=F DIIS: error= 3.79D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.47144330557 IErMin= 4 ErrMin= 3.75D-02 ErrMax= 3.79D-02 EMaxC= 1.00D-01 BMatC= 1.31D+00 BMatP= 1.83D+00 IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01 Coeff-Com: 0.207D-01 0.355D-01-0.564D-01 0.506D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.453D+00 0.547D+00 Coeff: 0.129D-01 0.220D-01-0.350D-01 0.486D+00 0.514D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.81D-03 MaxDP=1.39D-01 DE=-8.92D-02 OVMax= 1.94D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.81350554420 Delta-E= -0.342062238627 Rises=F Damp=F DIIS: error= 1.92D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.81350554420 IErMin= 6 ErrMin= 1.92D-02 ErrMax= 1.92D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.31D+00 IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01 Coeff-Com: 0.445D-02 0.466D-02-0.298D-01 0.292D+00 0.320D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.360D-02 0.376D-02-0.241D-01 0.236D+00 0.259D+00 0.522D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=9.22D-02 DE=-3.42D-01 OVMax= 8.35D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.83717736353 Delta-E= -0.023671819334 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83717736353 IErMin= 7 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: -0.147D-02 0.156D-02-0.980D-02 0.342D-01-0.354D-02 0.370D+00 Coeff-Com: 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.331D+00 Coeff-En: 0.669D+00 Coeff: -0.130D-02 0.137D-02-0.862D-02 0.301D-01-0.312D-02 0.365D+00 Coeff: 0.617D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.46D-04 MaxDP=3.50D-02 DE=-2.37D-02 OVMax= 5.02D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85448196157 Delta-E= -0.017304598032 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85448196157 IErMin= 8 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 6.55D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.104D-03 0.769D-03-0.154D-02-0.611D-02-0.278D-01 0.164D+00 Coeff-Com: 0.331D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D-03 0.758D-03-0.151D-02-0.601D-02-0.273D-01 0.161D+00 Coeff: 0.326D+00 0.547D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=6.52D-03 DE=-1.73D-02 OVMax= 1.28D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.85524843823 Delta-E= -0.000766476666 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85524843823 IErMin= 9 ErrMin= 7.21D-04 ErrMax= 7.21D-04 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 Coeff-Com: 0.713D-04 0.371D-03 0.144D-04-0.431D-02-0.109D-01 0.390D-01 Coeff-Com: 0.822D-01 0.305D+00 0.588D+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 0.325D-01 0.968D+00 Coeff: 0.708D-04 0.368D-03 0.143D-04-0.428D-02-0.108D-01 0.388D-01 Coeff: 0.816D-01 0.303D+00 0.591D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=2.62D-03 DE=-7.66D-04 OVMax= 5.52D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.85535219592 Delta-E= -0.000103757691 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85535219592 IErMin=10 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.142D-04-0.105D-03 0.267D-03-0.307D-03 0.803D-03-0.617D-02 Coeff-Com: -0.162D-01 0.652D-01 0.267D+00 0.689D+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: 0.141D-04-0.105D-03 0.266D-03-0.306D-03 0.801D-03-0.615D-02 Coeff: -0.161D-01 0.650D-01 0.267D+00 0.690D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.16D-03 DE=-1.04D-04 OVMax= 3.00D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.85536746498 Delta-E= -0.000015269056 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85536746498 IErMin=11 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 3.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.141D-04-0.602D-04 0.141D-03 0.104D-03 0.105D-02-0.474D-02 Coeff-Com: -0.936D-02-0.256D-03 0.457D-01 0.241D+00 0.727D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.141D-04-0.601D-04 0.141D-03 0.104D-03 0.105D-02-0.473D-02 Coeff: -0.935D-02-0.256D-03 0.456D-01 0.240D+00 0.727D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=9.03D-04 DE=-1.53D-05 OVMax= 2.03D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.85536932517 Delta-E= -0.000001860186 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85536932517 IErMin=12 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 4.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.884D-05 0.109D-04 0.284D-05 0.103D-03 0.296D-03-0.579D-03 Coeff-Com: 0.176D-02-0.294D-01-0.864D-01-0.130D+00 0.591D+00 0.653D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.185D+00 0.815D+00 Coeff: -0.882D-05 0.109D-04 0.283D-05 0.102D-03 0.296D-03-0.578D-03 Coeff: 0.176D-02-0.294D-01-0.863D-01-0.130D+00 0.590D+00 0.654D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=4.79D-04 DE=-1.86D-06 OVMax= 1.33D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.85537169655 Delta-E= -0.000002371385 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85537169655 IErMin=13 ErrMin= 4.88D-05 ErrMax= 4.88D-05 EMaxC= 1.00D-01 BMatC= 3.97D-07 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-05 0.167D-04-0.225D-04-0.251D-04-0.106D-03 0.293D-03 Coeff-Com: 0.182D-02-0.119D-01-0.442D-01-0.954D-01 0.135D+00 0.299D+00 Coeff-Com: 0.715D+00 Coeff: 0.150D-05 0.167D-04-0.225D-04-0.251D-04-0.106D-03 0.293D-03 Coeff: 0.182D-02-0.119D-01-0.442D-01-0.954D-01 0.135D+00 0.299D+00 Coeff: 0.715D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=2.12D-04 DE=-2.37D-06 OVMax= 6.37D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.85537201134 Delta-E= -0.000000314792 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85537201134 IErMin=13 ErrMin= 4.88D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05 0.718D-05-0.199D-04-0.134D-04-0.112D-03 0.236D-03 Coeff-Com: -0.857D-05 0.223D-02 0.881D-03-0.117D-01-0.102D+00-0.248D-01 Coeff-Com: 0.424D+00 0.711D+00 Coeff: 0.205D-05 0.718D-05-0.199D-04-0.134D-04-0.112D-03 0.236D-03 Coeff: -0.857D-05 0.223D-02 0.881D-03-0.117D-01-0.102D+00-0.248D-01 Coeff: 0.424D+00 0.711D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.41D-04 DE=-3.15D-07 OVMax= 4.49D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.85537217383 Delta-E= -0.000000162485 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85537217383 IErMin=15 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-06-0.609D-05 0.676D-05 0.622D-06 0.220D-04-0.154D-03 Coeff-Com: -0.780D-03 0.467D-02 0.166D-01 0.328D-01-0.554D-01-0.118D+00 Coeff-Com: -0.238D+00 0.127D+00 0.123D+01 Coeff: 0.769D-06-0.609D-05 0.676D-05 0.622D-06 0.220D-04-0.154D-03 Coeff: -0.780D-03 0.467D-02 0.166D-01 0.328D-01-0.554D-01-0.118D+00 Coeff: -0.238D+00 0.127D+00 0.123D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=1.20D-04 DE=-1.62D-07 OVMax= 5.26D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.85537224505 Delta-E= -0.000000071221 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.85537224505 IErMin=16 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-06-0.511D-05 0.850D-05 0.816D-05 0.383D-04-0.926D-04 Coeff-Com: -0.367D-03 0.225D-02 0.991D-02 0.220D-01-0.146D-01-0.662D-01 Coeff-Com: -0.226D+00-0.703D-01 0.744D+00 0.599D+00 Coeff: -0.783D-06-0.511D-05 0.850D-05 0.816D-05 0.383D-04-0.926D-04 Coeff: -0.367D-03 0.225D-02 0.991D-02 0.220D-01-0.146D-01-0.662D-01 Coeff: -0.226D+00-0.703D-01 0.744D+00 0.599D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=4.89D-05 DE=-7.12D-08 OVMax= 2.07D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.85537226063 Delta-E= -0.000000015581 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.85537226063 IErMin=17 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-06-0.869D-06 0.319D-05 0.771D-06 0.758D-05 0.663D-04 Coeff-Com: 0.240D-03-0.633D-03-0.103D-02-0.520D-03 0.127D-01 0.987D-02 Coeff-Com: -0.309D-01-0.105D+00-0.831D-01 0.382D+00 0.816D+00 Coeff: -0.649D-06-0.869D-06 0.319D-05 0.771D-06 0.758D-05 0.663D-04 Coeff: 0.240D-03-0.633D-03-0.103D-02-0.520D-03 0.127D-01 0.987D-02 Coeff: -0.309D-01-0.105D+00-0.831D-01 0.382D+00 0.816D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=3.64D-05 DE=-1.56D-08 OVMax= 1.72D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.85537226589 Delta-E= -0.000000005255 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.85537226589 IErMin=18 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-06 0.293D-06 0.617D-06-0.823D-05-0.998D-05 0.588D-04 Coeff-Com: 0.229D-03-0.687D-03-0.244D-02-0.454D-02 0.957D-02 0.176D-01 Coeff-Com: 0.278D-01-0.446D-01-0.194D+00 0.922D-01 0.434D+00 0.664D+00 Coeff: -0.131D-06 0.293D-06 0.617D-06-0.823D-05-0.998D-05 0.588D-04 Coeff: 0.229D-03-0.687D-03-0.244D-02-0.454D-02 0.957D-02 0.176D-01 Coeff: 0.278D-01-0.446D-01-0.194D+00 0.922D-01 0.434D+00 0.664D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=1.02D-05 DE=-5.26D-09 OVMax= 7.02D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.85537226674 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.85537226674 IErMin=19 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 9.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-07 0.343D-06-0.161D-06-0.411D-05-0.572D-05 0.236D-04 Coeff-Com: 0.884D-04-0.256D-03-0.113D-02-0.233D-02 0.324D-02 0.790D-02 Coeff-Com: 0.190D-01-0.102D-01-0.932D-01 0.263D-02 0.127D+00 0.336D+00 Coeff-Com: 0.612D+00 Coeff: -0.858D-07 0.343D-06-0.161D-06-0.411D-05-0.572D-05 0.236D-04 Coeff: 0.884D-04-0.256D-03-0.113D-02-0.233D-02 0.324D-02 0.790D-02 Coeff: 0.190D-01-0.102D-01-0.932D-01 0.263D-02 0.127D+00 0.336D+00 Coeff: 0.612D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.62D-06 DE=-8.51D-10 OVMax= 2.87D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.85537226687 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226687 IErMin=20 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-07 0.526D-07-0.155D-06-0.131D-06-0.126D-06-0.572D-05 Coeff-Com: -0.199D-04 0.614D-04 0.112D-03 0.641D-04-0.700D-03-0.736D-03 Coeff-Com: 0.636D-03 0.512D-02 0.736D-02-0.186D-01-0.439D-01-0.191D-01 Coeff-Com: 0.226D+00 0.844D+00 Coeff: 0.312D-07 0.526D-07-0.155D-06-0.131D-06-0.126D-06-0.572D-05 Coeff: -0.199D-04 0.614D-04 0.112D-03 0.641D-04-0.700D-03-0.736D-03 Coeff: 0.636D-03 0.512D-02 0.736D-02-0.186D-01-0.439D-01-0.191D-01 Coeff: 0.226D+00 0.844D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=2.94D-06 DE=-1.31D-10 OVMax= 2.69D-05 Cycle 21 Pass 1 IDiag 1: E= -1268.85537226694 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226694 IErMin=20 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-07-0.378D-07 0.414D-06 0.741D-06-0.609D-05-0.205D-04 Coeff-Com: 0.542D-04 0.184D-03 0.336D-03-0.640D-03-0.129D-02-0.240D-02 Coeff-Com: 0.301D-02 0.149D-01-0.505D-02-0.316D-01-0.619D-01-0.113D-01 Coeff-Com: 0.343D+00 0.753D+00 Coeff: 0.339D-07-0.378D-07 0.414D-06 0.741D-06-0.609D-05-0.205D-04 Coeff: 0.542D-04 0.184D-03 0.336D-03-0.640D-03-0.129D-02-0.240D-02 Coeff: 0.301D-02 0.149D-01-0.505D-02-0.316D-01-0.619D-01-0.113D-01 Coeff: 0.343D+00 0.753D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=1.89D-06 DE=-7.64D-11 OVMax= 1.70D-05 Cycle 22 Pass 1 IDiag 1: E= -1268.85537226696 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226696 IErMin=20 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-07 0.513D-06 0.578D-06-0.167D-06-0.135D-05-0.296D-05 Coeff-Com: 0.240D-04 0.874D-04-0.527D-04-0.253D-03-0.812D-03-0.190D-03 Coeff-Com: 0.310D-02 0.455D-02 0.334D-03-0.259D-01-0.895D-01-0.143D+00 Coeff-Com: 0.424D+00 0.828D+00 Coeff: -0.302D-07 0.513D-06 0.578D-06-0.167D-06-0.135D-05-0.296D-05 Coeff: 0.240D-04 0.874D-04-0.527D-04-0.253D-03-0.812D-03-0.190D-03 Coeff: 0.310D-02 0.455D-02 0.334D-03-0.259D-01-0.895D-01-0.143D+00 Coeff: 0.424D+00 0.828D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.94D-06 DE=-1.91D-11 OVMax= 1.69D-05 Cycle 23 Pass 1 IDiag 1: E= -1268.85537226696 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226696 IErMin=20 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 9.08D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-07-0.757D-07 0.280D-05 0.966D-05-0.296D-04-0.705D-04 Coeff-Com: -0.100D-03 0.324D-03 0.481D-03 0.504D-03-0.201D-02-0.527D-02 Coeff-Com: 0.615D-02 0.172D-01 0.146D-01-0.476D-01-0.249D+00-0.161D+00 Coeff-Com: 0.373D+00 0.105D+01 Coeff: 0.629D-07-0.757D-07 0.280D-05 0.966D-05-0.296D-04-0.705D-04 Coeff: -0.100D-03 0.324D-03 0.481D-03 0.504D-03-0.201D-02-0.527D-02 Coeff: 0.615D-02 0.172D-01 0.146D-01-0.476D-01-0.249D+00-0.161D+00 Coeff: 0.373D+00 0.105D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=1.98D-06 DE=-2.27D-12 OVMax= 1.77D-05 Cycle 24 Pass 1 IDiag 1: E= -1268.85537226697 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226697 IErMin=20 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 9.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-07 0.236D-06 0.121D-05-0.334D-05-0.294D-05-0.398D-06 Coeff-Com: 0.860D-04 0.852D-04-0.445D-04-0.700D-03-0.118D-02 0.120D-02 Coeff-Com: 0.476D-02 0.873D-02 0.884D-02-0.124D-01-0.193D+00-0.213D+00 Coeff-Com: 0.352D+00 0.104D+01 Coeff: 0.490D-07 0.236D-06 0.121D-05-0.334D-05-0.294D-05-0.398D-06 Coeff: 0.860D-04 0.852D-04-0.445D-04-0.700D-03-0.118D-02 0.120D-02 Coeff: 0.476D-02 0.873D-02 0.884D-02-0.124D-01-0.193D+00-0.213D+00 Coeff: 0.352D+00 0.104D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.16D-06 DE=-8.64D-12 OVMax= 1.02D-05 Cycle 25 Pass 1 IDiag 1: E= -1268.85537226698 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.56D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.85537226698 IErMin=20 ErrMin= 9.56D-09 ErrMax= 9.56D-09 EMaxC= 1.00D-01 BMatC= 5.79D-14 BMatP= 2.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-07 0.788D-07 0.796D-06 0.954D-06-0.326D-05 0.138D-04 Coeff-Com: 0.218D-04 0.378D-04-0.923D-04-0.436D-03-0.228D-03 0.777D-03 Coeff-Com: 0.422D-02 0.116D-01 0.147D-01-0.845D-01-0.151D+00 0.553D-01 Coeff-Com: 0.519D+00 0.630D+00 Coeff: 0.309D-07 0.788D-07 0.796D-06 0.954D-06-0.326D-05 0.138D-04 Coeff: 0.218D-04 0.378D-04-0.923D-04-0.436D-03-0.228D-03 0.777D-03 Coeff: 0.422D-02 0.116D-01 0.147D-01-0.845D-01-0.151D+00 0.553D-01 Coeff: 0.519D+00 0.630D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=2.47D-07 DE=-7.28D-12 OVMax= 2.22D-06 SCF Done: E(UB+HF-LYP) = -1268.85537227 A.U. after 25 cycles Convg = 0.7773D-08 -V/T = 3.0313 S**2 = 0.7575 KE= 6.246622445394D+02 PE=-6.655533236759D+03 EE= 2.819066919562D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Wed Jul 16 19:19:45 2008, MaxMem= 1009254400 cpu: 9556.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4560 LenP2D= 19622. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 19:20:59 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 19:21:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 19:24:46 2008, MaxMem= 1009254400 cpu: 294.6 (Enter /share/apps//g03/l716.exe) Dipole = 2.28280663D-01-6.39485814D-01 1.92093289D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001487801 0.000978410 0.001817945 2 47 -0.000152160 0.001631951 -0.000327372 3 47 -0.001779590 -0.000746362 -0.000886786 4 47 0.002804459 0.000264925 -0.000433671 5 47 -0.000954584 -0.000608369 0.001228397 6 47 -0.001305507 -0.000491145 -0.000542342 7 47 -0.000308975 -0.000436103 -0.000305465 8 7 0.000652254 -0.003420018 -0.003095965 9 6 -0.000463381 0.000320929 0.003239648 10 6 -0.000177683 0.001392499 -0.000364612 11 6 0.000335270 0.000570529 -0.001919164 12 6 -0.000519186 -0.002457216 0.000929368 13 6 0.000322889 0.004472029 0.001601528 14 1 -0.000032332 -0.000078676 0.000286470 15 1 -0.000036603 -0.000255622 -0.001341370 16 1 0.000193975 -0.000702077 0.000411561 17 1 -0.000098430 0.000070251 0.000019775 18 1 0.000031783 -0.000505936 -0.000317943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472029 RMS 0.001353488 Leave Link 716 at Wed Jul 16 19:25:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002382678 RMS 0.000529738 Search for a local minimum. Step number 27 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 25 27 Eigenvalues --- 0.00098 0.00227 0.00440 0.00880 0.01138 Eigenvalues --- 0.01501 0.01922 0.02010 0.02027 0.02152 Eigenvalues --- 0.02228 0.02412 0.02508 0.02979 0.03099 Eigenvalues --- 0.03935 0.05574 0.06179 0.07141 0.08009 Eigenvalues --- 0.08030 0.09635 0.11136 0.12827 0.13641 Eigenvalues --- 0.13811 0.15350 0.15679 0.16003 0.16077 Eigenvalues --- 0.16109 0.16858 0.17726 0.19262 0.21791 Eigenvalues --- 0.22159 0.25363 0.34985 0.35119 0.35281 Eigenvalues --- 0.35386 0.37173 0.39923 0.43087 0.45459 Eigenvalues --- 0.46420 0.50000 0.559211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.76266509D-04. Quartic linear search produced a step of -0.06548. Iteration 1 RMS(Cart)= 0.01331522 RMS(Int)= 0.00020374 Iteration 2 RMS(Cart)= 0.00015562 RMS(Int)= 0.00010495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.39185 -0.00063 -0.00014 -0.00103 -0.00097 5.39088 R2 5.24720 -0.00178 -0.00220 -0.00647 -0.00884 5.23837 R3 5.35612 -0.00044 -0.00408 0.01080 0.00655 5.36267 R4 7.35103 -0.00002 -0.01906 0.12854 0.10943 7.46046 R5 5.36410 0.00016 0.00293 0.00226 0.00534 5.36944 R6 5.61073 0.00118 0.00174 0.01924 0.02120 5.63193 R7 5.39823 0.00033 -0.00149 0.00616 0.00474 5.40297 R8 5.36671 0.00077 0.00621 0.00822 0.01461 5.38133 R9 5.60448 0.00070 0.00016 0.01118 0.01158 5.61605 R10 4.55293 -0.00051 0.00010 -0.01510 -0.01494 4.53799 R11 5.36662 -0.00003 0.00303 -0.00233 0.00051 5.36713 R12 5.25796 0.00169 -0.00162 0.01717 0.01539 5.27335 R13 5.15732 0.00059 -0.00076 0.00626 0.00533 5.16265 R14 5.38854 -0.00040 0.00134 -0.00658 -0.00543 5.38311 R15 2.57247 -0.00117 -0.00009 -0.00058 -0.00066 2.57182 R16 2.55847 0.00238 0.00020 0.00185 0.00206 2.56053 R17 2.65277 0.00052 0.00006 0.00025 0.00032 2.65309 R18 2.04732 0.00109 0.00011 -0.00102 -0.00096 2.04637 R19 2.66404 -0.00064 -0.00006 -0.00103 -0.00110 2.66295 R20 2.05321 -0.00063 -0.00004 -0.00002 -0.00007 2.05314 R21 2.65516 0.00125 0.00011 0.00064 0.00074 2.65590 R22 2.05398 -0.00011 -0.00001 -0.00011 -0.00012 2.05386 R23 2.66311 -0.00166 -0.00014 -0.00108 -0.00123 2.66188 R24 2.05127 0.00006 0.00001 0.00001 0.00001 2.05128 R25 2.05115 -0.00006 0.00000 -0.00012 -0.00012 2.05103 A1 0.95838 0.00005 0.00226 -0.01436 -0.01205 0.94634 A2 2.15262 0.00055 0.00126 0.00285 0.00422 2.15684 A3 1.37171 0.00034 0.00161 -0.00262 -0.00098 1.37073 A4 1.25023 0.00027 0.00276 -0.01187 -0.00910 1.24113 A5 2.02146 -0.00046 -0.00135 -0.00465 -0.00602 2.01544 A6 1.77263 -0.00053 0.00387 -0.02181 -0.01772 1.75491 A7 2.06958 -0.00002 -0.00363 0.02465 0.02093 2.09051 A8 1.79023 -0.00033 0.00321 -0.01562 -0.01234 1.77789 A9 2.03515 -0.00045 -0.00172 -0.00017 -0.00201 2.03314 A10 1.98787 0.00022 -0.00345 0.01885 0.01537 2.00324 A11 1.99008 0.00018 -0.00103 0.00051 -0.00063 1.98945 A12 1.67907 0.00033 0.00349 -0.00245 0.00088 1.67995 A13 2.01764 -0.00025 -0.00188 -0.00277 -0.00453 2.01311 A14 1.93837 0.00073 0.00132 0.00115 0.00224 1.94061 A15 1.94323 0.00062 -0.00191 0.00659 0.00454 1.94778 A16 1.70308 0.00019 0.00217 0.00120 0.00332 1.70640 A17 2.14460 0.00027 -0.00131 0.00382 0.00274 2.14733 A18 1.82284 -0.00063 0.00331 -0.01771 -0.01416 1.80868 A19 2.16927 0.00006 0.00236 0.00161 0.00405 2.17332 A20 2.16384 -0.00001 -0.00285 0.00280 0.00028 2.16412 A21 1.77580 -0.00031 0.00606 -0.02119 -0.01497 1.76084 A22 2.09588 0.00059 -0.00042 0.00758 0.00734 2.10322 A23 2.10614 0.00054 0.00058 -0.00619 -0.00569 2.10045 A24 2.08024 -0.00113 -0.00010 -0.00129 -0.00142 2.07882 A25 2.12973 0.00092 0.00010 0.00090 0.00099 2.13072 A26 2.02581 -0.00010 0.00006 0.00145 0.00155 2.02736 A27 2.12765 -0.00082 -0.00016 -0.00235 -0.00255 2.12510 A28 2.07439 -0.00001 -0.00002 0.00025 0.00024 2.07463 A29 2.09662 -0.00048 -0.00010 -0.00128 -0.00138 2.09524 A30 2.11216 0.00049 0.00012 0.00102 0.00114 2.11330 A31 2.07724 -0.00042 -0.00004 -0.00065 -0.00069 2.07655 A32 2.09919 0.00051 0.00012 0.00059 0.00071 2.09990 A33 2.10675 -0.00009 -0.00008 0.00006 -0.00001 2.10674 A34 2.07199 0.00027 0.00004 0.00063 0.00067 2.07266 A35 2.12009 -0.00016 -0.00007 -0.00035 -0.00041 2.11968 A36 2.09111 -0.00011 0.00002 -0.00028 -0.00026 2.09085 A37 2.13278 0.00037 0.00002 0.00017 0.00021 2.13299 A38 2.03637 -0.00080 -0.00012 -0.00124 -0.00137 2.03499 A39 2.11404 0.00043 0.00010 0.00108 0.00116 2.11520 A40 2.26461 -0.00051 0.00217 -0.02034 -0.01820 2.24641 A41 3.99463 -0.00030 0.00087 -0.01163 -0.01084 3.98379 A42 3.12574 0.00009 0.00022 -0.00464 -0.00439 3.12135 A43 3.19329 -0.00054 -0.00178 0.00540 0.00366 3.19695 A44 3.17292 -0.00036 -0.00038 0.00213 0.00189 3.17482 D1 -1.89423 -0.00012 -0.00369 -0.00627 -0.00967 -1.90390 D2 2.22300 0.00030 -0.00441 0.01152 0.00697 2.22997 D3 0.08839 -0.00006 -0.00272 0.00550 0.00278 0.09117 D4 0.17891 -0.00036 0.00143 0.00893 0.01040 0.18932 D5 1.20582 -0.00003 0.00579 -0.01129 -0.00558 1.20024 D6 -0.51872 -0.00036 0.01048 -0.02627 -0.01591 -0.53462 D7 -0.67297 0.00002 0.00789 -0.02873 -0.02120 -0.69417 D8 -1.75695 -0.00031 0.00404 -0.01208 -0.00822 -1.76517 D9 -0.12775 0.00005 0.00235 -0.00374 -0.00147 -0.12922 D10 -1.20758 -0.00009 0.00201 -0.00503 -0.00307 -1.21066 D11 1.08097 0.00021 0.00115 0.00660 0.00776 1.08874 D12 -0.15634 0.00012 0.00581 -0.01102 -0.00518 -0.16152 D13 3.03179 0.00001 0.00238 -0.01377 -0.01134 3.02046 D14 0.99054 -0.00018 0.00290 0.00065 0.00354 0.99408 D15 -2.10452 -0.00029 -0.00052 -0.00210 -0.00262 -2.10713 D16 2.00658 -0.00022 0.00478 -0.00633 -0.00142 2.00517 D17 -1.08847 -0.00034 0.00136 -0.00907 -0.00757 -1.09605 D18 3.00111 0.00003 0.00559 -0.00638 -0.00079 3.00032 D19 -0.09395 -0.00009 0.00216 -0.00913 -0.00695 -0.10090 D20 -2.20275 0.00036 0.00469 -0.00475 -0.00012 -2.20287 D21 0.98538 0.00024 0.00126 -0.00750 -0.00628 0.97910 D22 -1.16634 0.00013 0.00516 -0.00846 -0.00331 -1.16965 D23 2.02179 0.00002 0.00174 -0.01120 -0.00947 2.01232 D24 0.46119 0.00031 -0.00896 0.01375 0.00488 0.46608 D25 -0.56541 -0.00002 0.00517 -0.01294 -0.00784 -0.57325 D26 0.03337 -0.00006 0.00591 -0.01099 -0.00502 0.02835 D27 0.58008 -0.00007 -0.01197 0.02863 0.01668 0.59676 D28 -3.09830 -0.00007 -0.00329 0.00099 -0.00229 -3.10059 D29 0.04416 -0.00013 -0.00329 0.00328 0.00004 0.04420 D30 -0.00256 0.00009 0.00008 0.00356 0.00368 0.00112 D31 3.13991 0.00003 0.00008 0.00585 0.00600 -3.13727 D32 3.09509 0.00019 0.00349 -0.00008 0.00334 3.09844 D33 -0.04623 0.00011 0.00334 -0.00119 0.00211 -0.04413 D34 -0.00038 0.00003 0.00009 -0.00304 -0.00296 -0.00334 D35 3.14148 -0.00005 -0.00005 -0.00415 -0.00420 3.13728 D36 0.00277 -0.00010 -0.00015 -0.00162 -0.00179 0.00098 D37 -3.13414 -0.00018 -0.00020 -0.00111 -0.00130 -3.13545 D38 -3.13975 -0.00004 -0.00015 -0.00403 -0.00424 3.13919 D39 0.00653 -0.00012 -0.00019 -0.00352 -0.00376 0.00277 D40 0.06384 0.00006 0.00055 -0.00024 0.00035 0.06419 D41 -3.07688 0.00000 0.00054 0.00204 0.00267 -3.07421 D42 -0.00006 -0.00001 0.00004 -0.00087 -0.00083 -0.00090 D43 3.14062 0.00003 0.00012 0.00058 0.00070 3.14133 D44 3.13680 0.00008 0.00009 -0.00139 -0.00133 3.13547 D45 -0.00569 0.00011 0.00016 0.00006 0.00021 -0.00549 D46 -0.00267 0.00011 0.00012 0.00136 0.00150 -0.00117 D47 3.13870 0.00006 0.00007 0.00109 0.00116 3.13986 D48 3.13983 0.00008 0.00005 -0.00009 -0.00004 3.13979 D49 -0.00198 0.00003 0.00000 -0.00037 -0.00038 -0.00236 D50 0.00299 -0.00013 -0.00020 0.00059 0.00039 0.00338 D51 -3.13888 -0.00005 -0.00005 0.00175 0.00168 -3.13720 D52 -3.13839 -0.00008 -0.00015 0.00087 0.00073 -3.13766 D53 0.00293 0.00000 0.00001 0.00202 0.00202 0.00494 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.073792 0.001800 NO RMS Displacement 0.013371 0.001200 NO Predicted change in Energy=-8.965278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 19:27:08 2008, MaxMem= 1009254400 cpu: 83.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.244323 -1.506930 0.332472 2 47 0 0.073234 0.147067 2.634977 3 47 0 2.243957 -1.323737 1.540371 4 47 0 2.634020 -0.200204 4.119527 5 47 0 0.183322 -0.605861 5.390987 6 47 0 -2.238567 -0.586915 4.126988 7 47 0 -2.568454 -0.213899 1.322230 8 7 0 0.240426 2.528879 2.378550 9 6 0 0.373570 3.083006 1.142674 10 6 0 0.522570 4.466766 0.958027 11 6 0 0.535580 5.306607 2.089513 12 6 0 0.398032 4.732713 3.365049 13 6 0 0.250311 3.335598 3.467156 14 1 0 0.649819 6.381231 1.973801 15 1 0 0.355047 2.395126 0.306535 16 1 0 0.620588 4.874439 -0.044283 17 1 0 0.404160 5.341590 4.263674 18 1 0 0.137090 2.851333 4.431871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.852731 0.000000 3 Ag 2.772024 2.841384 0.000000 4 Ag 4.932968 2.980286 2.840162 0.000000 5 Ag 5.155907 2.859128 4.425924 2.790535 0.000000 6 Ag 4.384266 2.847675 5.227477 4.887914 2.731959 7 Ag 2.837804 2.971888 4.943544 5.906842 4.927544 8 N 4.550733 2.401403 4.422594 4.025939 4.347945 9 C 4.701673 3.307100 4.803738 4.975013 5.629574 10 C 6.055120 4.655519 6.068956 6.019461 6.745203 11 C 7.079528 5.208852 6.868884 6.232926 6.780936 12 C 6.967229 4.654744 6.589194 5.468322 5.714096 13 C 5.789731 3.300092 5.421857 4.313880 4.386424 14 H 8.106573 6.295586 7.880080 7.201144 7.791933 15 H 3.947904 3.248819 4.349744 5.144741 5.906527 16 H 6.450727 5.461325 6.600291 6.866092 7.730915 17 H 7.923200 5.453919 7.431542 5.975327 6.057373 18 H 5.995415 3.247454 5.498261 3.955262 3.588068 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.848619 0.000000 8 N 4.348634 4.065520 0.000000 9 C 5.403491 4.422367 1.360946 0.000000 10 C 6.573118 5.621005 2.419276 1.403954 0.000000 11 C 6.825013 6.379635 2.808279 2.422221 1.409171 12 C 5.985871 6.118996 2.419690 2.767866 2.424870 13 C 4.692121 5.014486 1.354974 2.341412 2.765753 14 H 7.844364 7.367331 3.895130 3.412532 2.170983 15 H 5.496841 4.047901 2.079490 1.082890 2.178119 16 H 7.443162 6.158614 3.393566 2.163126 1.086476 17 H 6.492292 6.953559 3.389961 3.852633 3.421496 18 H 4.190257 5.136680 2.081052 3.305815 3.850429 11 12 13 14 15 11 C 0.000000 12 C 1.405442 0.000000 13 C 2.421601 1.408608 0.000000 14 H 1.086856 2.171769 3.415493 0.000000 15 H 3.418819 3.849763 3.299240 4.330786 0.000000 16 H 2.178779 3.419526 3.851666 2.518718 2.518051 17 H 2.178410 1.085493 2.163819 2.526800 4.933864 18 H 3.416695 2.178483 1.085360 4.331879 4.156203 16 17 18 16 H 0.000000 17 H 4.338613 0.000000 18 H 4.935856 2.510178 0.000000 Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -1.687427 2.214975 0.118883 2 47 0 -0.000288 -0.081810 0.247007 3 47 0 1.062928 2.552623 0.194123 4 47 0 2.896163 0.426604 -0.236931 5 47 0 1.472852 -1.352457 -1.848209 6 47 0 -1.228101 -1.740699 -1.715087 7 47 0 -2.955898 -0.322639 0.050827 8 7 0 0.282072 -1.239370 2.331969 9 6 0 -0.200240 -0.707662 3.488185 10 6 0 -0.011750 -1.331833 4.731555 11 6 0 0.700642 -2.546626 4.781930 12 6 0 1.198087 -3.094292 3.586992 13 6 0 0.965108 -2.408655 2.378771 14 1 0 0.860544 -3.049844 5.731909 15 1 0 -0.742021 0.225320 3.395075 16 1 0 -0.416145 -0.880899 5.633527 17 1 0 1.753537 -4.026877 3.579541 18 1 0 1.327755 -2.797770 1.432682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300248 0.1141730 0.1042656 Leave Link 202 at Wed Jul 16 19:27:47 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1941.8594073857 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 19:28:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4558 LenP2D= 19616. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1140 NPtTot= 217658 NUsed= 225711 NTot= 225743 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 19:29:09 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 19:29:42 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7575 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 9976.56021374094 Leave Link 401 at Wed Jul 16 19:32:27 2008, MaxMem= 1009254400 cpu: 93.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 225710 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738118366. IEnd= 433988 IEndB= 433988 NGot=1009254400 MDV= 278351283 LenX= 278351283 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.81022371914 DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.81022371914 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 1.41D-02 EMaxC= 1.00D-01 BMatC= 8.56D-02 BMatP= 8.56D-02 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.21D-02 MaxDP=2.26D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.39459026223 Delta-E= 1.415633456908 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.16D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.81022371914 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 2.16D-01 EMaxC= 1.00D+00 BMatC= 9.36D+00 BMatP= 8.56D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.790D-02 Coeff: 0.992D+00 0.790D-02 Gap= -0.057 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=3.46D-02 DE= 1.42D+00 OVMax= 9.93D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.85485297343 Delta-E= -1.460262711202 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85485297343 IErMin= 3 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 8.56D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.584D-02 0.105D+01 Coeff: -0.550D-01 0.584D-02 0.105D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=5.18D-03 DE=-1.46D+00 OVMax= 9.17D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85510798088 Delta-E= -0.000255007446 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85510798088 IErMin= 3 ErrMin= 1.20D-03 ErrMax= 1.92D-03 EMaxC= 1.00D+00 BMatC= 1.36D-03 BMatP= 1.53D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.958D-03 0.554D+00 0.483D+00 Coeff: -0.378D-01 0.958D-03 0.554D+00 0.483D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=3.86D-03 DE=-2.55D-04 OVMax= 6.73D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85545314125 Delta-E= -0.000345160376 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85545314125 IErMin= 5 ErrMin= 3.36D-04 ErrMax= 3.36D-04 EMaxC= 1.00D+00 BMatC= 1.02D-04 BMatP= 1.36D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01-0.250D-03 0.215D+00 0.269D+00 0.531D+00 Coeff: -0.156D-01-0.250D-03 0.215D+00 0.269D+00 0.531D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=1.41D-03 DE=-3.45D-04 OVMax= 3.09D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.85547903811 Delta-E= -0.000025896853 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85547903811 IErMin= 6 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D+00 BMatC= 2.01D-05 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02-0.215D-03 0.656D-01 0.109D+00 0.343D+00 0.488D+00 Coeff: -0.508D-02-0.215D-03 0.656D-01 0.109D+00 0.343D+00 0.488D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=5.86D-04 DE=-2.59D-05 OVMax= 9.25D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85548474050 Delta-E= -0.000005702399 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85548474050 IErMin= 7 ErrMin= 6.32D-05 ErrMax= 6.32D-05 EMaxC= 1.00D+00 BMatC= 1.90D-06 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03 0.139D-04-0.510D-02 0.103D-01 0.912D-01 0.264D+00 Coeff-Com: 0.639D+00 Coeff: 0.102D-03 0.139D-04-0.510D-02 0.103D-01 0.912D-01 0.264D+00 Coeff: 0.639D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=1.43D-04 DE=-5.70D-06 OVMax= 6.77D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85548531088 Delta-E= -0.000000570378 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85548531088 IErMin= 8 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03 0.104D-04-0.666D-02-0.645D-03 0.310D-01 0.116D+00 Coeff-Com: 0.350D+00 0.510D+00 Coeff: 0.351D-03 0.104D-04-0.666D-02-0.645D-03 0.310D-01 0.116D+00 Coeff: 0.350D+00 0.510D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=8.52D-05 DE=-5.70D-07 OVMax= 3.86D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85548538116 Delta-E= -0.000000070281 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85548538116 IErMin= 9 ErrMin= 7.30D-06 ErrMax= 7.30D-06 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.199D-05-0.270D-02-0.268D-02-0.307D-02 0.632D-02 Coeff-Com: 0.572D-01 0.292D+00 0.652D+00 Coeff: 0.181D-03-0.199D-05-0.270D-02-0.268D-02-0.307D-02 0.632D-02 Coeff: 0.572D-01 0.292D+00 0.652D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=7.32D-05 DE=-7.03D-08 OVMax= 4.40D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85548541114 Delta-E= -0.000000029972 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85548541114 IErMin=10 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D+00 BMatC= 6.19D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-04-0.920D-07-0.784D-03-0.158D-02-0.579D-02-0.971D-02 Coeff-Com: -0.836D-02 0.911D-01 0.358D+00 0.577D+00 Coeff: 0.651D-04-0.920D-07-0.784D-03-0.158D-02-0.579D-02-0.971D-02 Coeff: -0.836D-02 0.911D-01 0.358D+00 0.577D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=4.09D-05 DE=-3.00D-08 OVMax= 2.97D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.85548542355 Delta-E= -0.000000012418 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85548542355 IErMin=11 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D+00 BMatC= 1.67D-09 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.814D-06 0.875D-03 0.566D-03-0.952D-03-0.706D-02 Coeff-Com: -0.293D-01-0.850D-01-0.130D+00 0.238D+00 0.101D+01 Coeff: -0.532D-04 0.814D-06 0.875D-03 0.566D-03-0.952D-03-0.706D-02 Coeff: -0.293D-01-0.850D-01-0.130D+00 0.238D+00 0.101D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=5.20D-05 DE=-1.24D-08 OVMax= 4.68D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85548543552 Delta-E= -0.000000011968 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85548543552 IErMin=12 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D+00 BMatC= 8.40D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-04-0.948D-07 0.864D-03 0.972D-03 0.164D-02-0.808D-03 Coeff-Com: -0.153D-01-0.866D-01-0.219D+00-0.557D-01 0.613D+00 0.761D+00 Coeff: -0.594D-04-0.948D-07 0.864D-03 0.972D-03 0.164D-02-0.808D-03 Coeff: -0.153D-01-0.866D-01-0.219D+00-0.557D-01 0.613D+00 0.761D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.81D-05 DE=-1.20D-08 OVMax= 3.35D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.85548544061 Delta-E= -0.000000005090 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85548544061 IErMin=13 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D+00 BMatC= 2.50D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05-0.203D-06-0.303D-04 0.161D-03 0.122D-02 0.306D-02 Coeff-Com: 0.762D-02-0.173D-02-0.383D-01-0.147D+00-0.190D+00 0.360D+00 Coeff-Com: 0.100D+01 Coeff: -0.133D-05-0.203D-06-0.303D-04 0.161D-03 0.122D-02 0.306D-02 Coeff: 0.762D-02-0.173D-02-0.383D-01-0.147D+00-0.190D+00 0.360D+00 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000